
          11280715472D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  9  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  4  5  1  0     0  0
 16 17  2  0     0  0
  8 12  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.7000   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6958   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833   -1.3750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9833   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8458   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 10  2  0     0  0
 16 20  1  0     0  0
 17 28  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
  2  4  1  0     0  0
 18 11  1  0     0  0
 15 27  1  0     0  0
 19 16  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17392519729917

><pIC50 value against TTDS00242>
8.92081875395237

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -3.7703   -4.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7715   -5.2812    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0578   -5.6934    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0596   -4.0431    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3454   -4.4515    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3420   -5.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6240   -5.6939    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9047   -5.2774    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6307   -4.0304    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9062   -4.4452    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9143   -2.7785    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6379   -3.1980    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1897   -3.1931    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1898   -4.0249    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5294   -4.4391    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2492   -4.0225    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2452   -3.1876    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5253   -2.7772    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9563   -2.7721    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1908   -5.6881    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1928   -6.5113    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5203   -6.9219    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2339   -6.5089    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2300   -5.6810    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5163   -5.2741    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9484   -6.9187    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6606   -6.5048    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -6.9145    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0871   -6.5006    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8396   -6.8296    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3890   -6.2159    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9751   -5.5037    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1700   -5.6774    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4851   -5.6925    0.0000 O   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  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 10  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
  8 20  1  0     0  0
  5  4  2  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 14  1  0     0  0
 23 26  1  0     0  0
 13 11  1  0     0  0
 26 27  1  0     0  0
 11 12  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
  5  9  1  0     0  0
  2 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.09691001300806

><pIC50 value against TTDS00242>
7.09691001300806

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.5542   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1625   -1.8375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8833   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    3.1125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    3.9375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8958    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0250   -3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6 17  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  7  2  0     0  0
 19  6  1  0     0  0
 20 23  2  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24  9  2  0     0  0
 25 18  1  0     0  0
 26 10  1  0     0  0
 27  5  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 36 35  1  0     0  0
  7  3  1  0     0  0
 31 24  1  0     0  0
 12 21  2  0     0  0
 25 26  2  0     0  0
  6 16  1  0     0  0
 36 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.2839966563652

><pIC50 value against TTDS00242>
7.66154350639539

$$$$

          11280715332D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    5.3250   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -3.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -7.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -9.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4917   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  8  2  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 28  2  0     0  0
 21 30  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 43  1  0     0  0
 26 42  1  0     0  0
 27 20  1  0     0  0
 28 34  1  0     0  0
 29 32  2  0     0  0
 30 35  2  0     0  0
 31 33  1  0     0  0
 32 25  1  0     0  0
 33 26  2  0     0  0
 34 25  2  0     0  0
 35 26  1  0     0  0
 36 17  1  0     0  0
 37 21  1  0     0  0
 38 22  1  0     0  0
 39 10  1  0     0  0
 40 39  1  0     0  0
 41 10  1  0     0  0
 42 36  1  0     0  0
 43 40  1  0     0  0
 44 38  1  0     0  0
  9 15  1  0     0  0
  3  5  2  0     0  0
 24 22  1  0     0  0
 21 31  2  0     0  0
 20 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
5.94692155651658

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    3.2167   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -2.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1875   -2.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9292   -2.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6 12  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  6  9  1  1     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  8  1  0     0  0
 16 19  1  0     0  0
 17 29  1  0     0  0
 18 22  1  0     0  0
 19 23  2  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 11  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 13  2  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  8  4  2  0     0  0
 27 14  1  0     0  0
  7  9  1  1     0  0
 33 34  2  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
6.30102999566398

$$$$

          11280714452D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    7.4000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2750   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.82390874094432

><pIC50 value against TTDS00242>
5.82390874094432

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    1.3736    1.8417    0.0000 C   0  0
    1.3724    1.0143    0.0000 C   0  0
    2.0872    0.6015    0.0000 C   0  0
    2.8037    1.0148    0.0000 C   0  0
    2.8008    1.8453    0.0000 C   0  0
    2.0854    2.2545    0.0000 C   0  0
    2.0830    3.0795    0.0000 C   0  0
    2.0870   -0.2235    0.0000 C   0  0
    1.3725   -0.6359    0.0000 O   0  0
    2.8011   -0.6363    0.0000 C   0  0
    2.8173   -1.4596    0.0000 C   0  0
    3.6059   -1.7021    0.0000 N   0  0
    4.0802   -1.0270    0.0000 C   0  0
    3.5847   -0.3674    0.0000 C   0  0
    2.1065   -1.8741    0.0000 C   0  0
    1.3914   -1.4604    0.0000 C   0  0
    0.6777   -1.8727    0.0000 C   0  0
    0.6779   -2.6985    0.0000 C   0  0
    1.3976   -3.1104    0.0000 C   0  0
    2.1084   -2.6957    0.0000 C   0  0
   -0.0358   -3.1125    0.0000 Br  0  0
    3.8269    0.4212    0.0000 O   0  0
    4.9051   -1.0138    0.0000 O   0  0
    4.0225   -2.4125    0.0000 C   0  0
    3.6121   -3.1295    0.0000 C   0  0
    4.0278   -3.8412    0.0000 C   0  0
    4.8537   -3.8372    0.0000 C   0  0
    5.2621   -3.1155    0.0000 C   0  0
    4.8441   -2.4067    0.0000 C   0  0
    5.2710   -4.5489    0.0000 O   0  0
  6  7  1  0
  3  4  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 11 15  1  0
  8 10  1  0
 18 21  1  0
 10 11  1  0
 14 22  1  0
  2  3  1  0
 13 23  2  0
  5  6  2  0
  6  1  1  0
 24 25  2  0
  1  2  2  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 12 24  1  0
 14 10  2  0
 27 30  1  0
M  END

><pIC50 value against TTDS00250>
5.67985371388895

><pIC50 value against TTDS00242>
5.21253952548158

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.0917   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    1.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7 11  2  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14  3  1  0     0  0
 15 10  2  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 13  5  2  0     0  0
  7  6  1  0     0  0
 17 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.85387196432176

><pIC50 value against TTDS00242>
8

$$$$

          11280715082D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    6.1292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7917   -3.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7167   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
  7  8  1  0     0  0
  4  5  1  0     0  0
 18 16  2  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.02227639471115

><pIC50 value against TTDS00242>
6.02227639471115

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -4.6006   -4.4409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6006   -5.2662    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8897   -5.6766    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8897   -4.0261    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1745   -4.4409    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1734   -5.2662    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4621   -5.6757    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7473   -5.2644    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4642   -4.0251    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7457   -4.4382    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7504   -2.7836    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0319   -3.1967    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0340   -4.0271    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2449   -4.2858    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2450   -3.6151    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2415   -2.9421    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4712   -4.8422    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.0396   -4.8468    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.7509   -3.6157    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.1825   -3.6202    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0396   -2.3755    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0140   -2.1622    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4758   -3.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8973   -3.2169    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3113   -5.6766    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0221   -5.2662    0.0000 C   0  0  0  0  0  0           0  0  0
 11 23  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
  1  4  1  0     0  0
  2  3  2  0     0  0
  5  9  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  6  7  2  0     0  0
  9 17  1  6     0  0
  7  8  1  0     0  0
 13 18  1  6     0  0
  8 10  1  0     0  0
 10 19  1  1     0  0
  9 10  1  0     0  0
  5 20  1  1     0  0
  3  6  1  0     0  0
 12 21  1  1     0  0
  5  4  1  0     0  0
 16 22  1  1     0  0
  5  6  1  0     0  0
  9 23  1  0     0  0
 20 24  2  0     0  0
 10 13  1  0     0  0
  2 25  1  0     0  0
 12 11  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.93930215964639

><pIC50 value against TTDS00242>
5.50723961097316

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -1.0708    0.1250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0708   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.2875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3500   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7833   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.3708    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 26  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16  7  1  0     0  0
 17 21  2  0     0  0
 18 23  1  0     0  0
 19 16  2  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  4  2  1  0     0  0
 19 11  1  0     0  0
 17 20  1  0     0  0
 22 18  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.1765257708297

><pIC50 value against TTDS00242>
8.42021640338319

$$$$

          11280715262D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.5792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5583   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 10  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 13  2  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  7  5  2  0     0  0
 20 21  1  0     0  0
 22 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.76955107862173

><pIC50 value against TTDS00242>
8.95860731484177

$$$$

          11280715542D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
   -3.8779  -12.3165    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8791  -13.1432    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1647  -13.5558    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1665  -11.9040    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4517  -12.3128    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4514  -13.1387    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6658  -13.3936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6662  -12.0574    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1802  -12.7296    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3596  -12.6451    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0186  -11.8896    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5048  -11.2173    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3318  -11.3008    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1671  -10.4652    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3872  -12.5996    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7745  -13.4407    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8158  -10.6334    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1707  -13.3949    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3471  -14.1457    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7439  -14.8683    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5934  -13.5549    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5681  -14.8860    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  1     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 11 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
 15 18  1  0     0  0
 16 18  1  0     0  0
  5  4  2  0     0  0
 16 19  1  1     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
  2 21  1  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
7.07572071393812

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
    6.8915  -17.3550    0.0000 C   0  0
    6.8904  -18.1811    0.0000 C   0  0
    7.6040  -18.5932    0.0000 C   0  0
    7.6022  -16.9429    0.0000 C   0  0
    8.3164  -17.3514    0.0000 C   0  0
    8.3198  -18.1831    0.0000 C   0  0
    9.0379  -18.5937    0.0000 O   0  0
    9.7571  -18.1772    0.0000 C   0  0  2  0  0  0
   10.2755  -15.5415    0.0000 O   0  0
    9.7545  -17.3503    0.0000 C   0  0
    9.0310  -16.9303    0.0000 C   0  0
    8.9031  -16.0667    0.0000 C   0  0
    9.4528  -15.4804    0.0000 C   0  0
   10.7671  -16.1975    0.0000 C   0  0
   10.5342  -17.0319    0.0000 C   0  0
   11.1397  -17.6488    0.0000 C   0  0
   11.9784  -17.4325    0.0000 C   0  0
   12.2082  -16.5938    0.0000 C   0  0
   11.6011  -15.9806    0.0000 C   0  0
   10.4712  -18.5874    0.0000 C   0  0
   10.4695  -19.4112    0.0000 C   0  0
   11.1829  -19.8213    0.0000 C   0  0
   11.8962  -19.4078    0.0000 C   0  0
   11.8917  -18.5799    0.0000 C   0  0
   11.1778  -18.1735    0.0000 C   0  0
   12.6110  -19.8171    0.0000 O   0  0
   13.3229  -19.4028    0.0000 C   0  0
   14.0376  -19.8120    0.0000 C   0  0
   14.7495  -19.3977    0.0000 N   0  0
    6.1767  -18.5923    0.0000 O   0  0
   15.4625  -19.8116    0.0000 C   0  0
   16.1722  -19.4008    0.0000 C   0  0
   16.1735  -18.5767    0.0000 C   0  0
   15.4590  -18.1653    0.0000 C   0  0
   14.7430  -18.5778    0.0000 C   0  0
   13.0494  -16.3731    0.0000 O   0  0
    5.4637  -18.1799    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  6
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
 29 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 29 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
 18 36  1  0
 16 17  2  0
 30 37  1  0
M  END

><pIC50 value against TTDS00250>
7.20065945054642

><pIC50 value against TTDS00242>
8.20065945054642

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   10.9539   -8.1342    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9528   -8.9617    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6677   -9.3745    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3842   -8.9612    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3814   -8.1306    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6659   -7.7214    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3607  -10.5865    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6616  -10.1516    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9353  -10.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9098  -11.3673    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6166  -11.8012    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3400  -11.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1836  -11.7589    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1004   -9.3706    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0878  -10.1955    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8684  -10.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3635   -9.8025    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8888   -9.1278    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1885   -9.8152    0.0000 C   0  0  3  0  0  0           0  0  0
   16.0101   -9.8136    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1829  -10.6402    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1975   -8.9901    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 10 11  2  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
  6  1  2  0     0  0
 10 13  1  0     0  0
 14 15  2  0     0  0
  4 14  1  0     0  0
  1  2  1  0     0  0
 15  7  1  0     0  0
  3  4  1  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 17 19  1  0     0  0
  8  9  2  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 19 21  1  0     0  0
  9 10  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82102305270683

><pIC50 value against TTDS00242>
6.61439372640169

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
    3.0548    0.2248    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0536   -0.6019    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7680   -1.0145    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7662    0.6374    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4810    0.2285    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4813   -0.5974    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2669   -0.8523    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2665    0.4839    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7525   -0.1883    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5731   -0.1038    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9141    0.6517    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4279    1.3240    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6009    1.2405    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7656    2.0761    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3199   -0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1582   -0.8994    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1169    1.9079    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5663   -1.6114    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1518   -2.3240    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5618   -3.0393    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3393   -1.0136    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  1     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 11 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
 16 15  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
 16 18  1  1     0  0
  5  4  2  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
  2 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
7.01322826573375

$$$$

          11280714502D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   -0.8000   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8375   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6458   -0.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9000   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22  9  1  0     0  0
 23  8  1  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 26 23  2  0     0  0
 27 22  2  0     0  0
  7  5  1  0     0  0
  8  9  2  0     0  0
 17 14  1  0     0  0
 27 26  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.98716277529483

><pIC50 value against TTDS00242>
7.04095860767891

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   -2.1375    0.7208    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1333   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708    0.3458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4708   -0.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7958    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8917    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.7208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7708    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 22  1  0     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 35  1  0     0  0
 23 27  1  0     0  0
 24 29  2  0     0  0
 25 20  2  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 14  2  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 23  1  0     0  0
 35 32  1  0     0  0
  4  2  1  0     0  0
 13 25  1  0     0  0
 26 23  2  0     0  0
 28 24  1  0     0  0
 19 31  1  0     0  0
 18 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.2839966563652

><pIC50 value against TTDS00242>
8.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.7042   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9875   -2.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2750   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.8708    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9875   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 23  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24  4  1  0     0  0
 25 15  1  0     0  0
 26 16  1  0     0  0
 27 22  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 24  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  3  5  2  0     0  0
 31 15  2  0     0  0
 19 21  2  0     0  0
 16 17  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.328

><pIC50 value against TTDS00242>
9.155

$$$$

          11280715392D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    0.6500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9042    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417    0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10 25  1  0     0  0
 11 17  1  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20  8  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 27  1  0     0  0
 26  5  2  0     0  0
 27 24  1  0     0  0
 28  6  2  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 20  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 32  2  0     0  0
 36 34  1  0     0  0
  3  6  1  0     0  0
 28 35  1  0     0  0
 22 21  1  0     0  0
 11 16  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6

$$$$

          11280714562D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.1667   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    2.6208    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  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9 21  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  1  1  0     0  0
 13 15  2  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 17  2  0     0  0
 17 11  1  0     0  0
 18 10  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 25  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
  3  4  1  0     0  0
 13  8  1  0     0  0
 18 16  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61618463401957

><pIC50 value against TTDS00242>
7.60205999132796

$$$$

          01220811372D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.5625  -14.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625  -15.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8505  -15.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8505  -13.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1385  -14.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1385  -15.1760    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3529  -15.4314    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1327  -14.7631    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3528  -14.0948    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9567  -14.7629    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3686  -15.4791    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1928  -15.4794    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6062  -14.7644    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1892  -14.0476    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3664  -14.0507    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2764  -15.5885    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0983  -13.3106    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5342  -12.6101    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1411  -11.8803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5763  -11.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4018  -11.2072    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7901  -11.9399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3526  -12.6369    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8386  -10.5073    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4510   -9.7791    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8878   -9.0793    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5001   -8.3510    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6730   -8.3222    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2853   -7.5980    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7189   -6.8968    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5444   -6.9232    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9363   -7.6509    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4312  -14.7633    0.0000 F   0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  9 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  5  4  1  0     0  0
 20 21  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  4  2  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 13 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.5543957967264

><pIC50 value against TTDS00242>
7.76447155309245

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.9042   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.6250    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1833   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    5.3917    0.0000 N   0  3  0  0  0  0           0  0  0
    1.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    2.5708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3000    1.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    6.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    1.0917   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583    5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0083    3.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    3.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8 20  1  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 29  2  0     0  0
 17  8  1  0     0  0
 18  6  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23  7  2  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 15  1  0     0  0
 31 15  2  0     0  0
 32 10  2  0     0  0
 33 10  1  0     0  0
 34 35  1  0     0  0
 35 13  2  0     0  0
 36 37  1  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 34  1  0     0  0
 40 36  1  0     0  0
  4  3  1  0     0  0
 16 28  1  0     0  0
 34 11  2  0     0  0
 36 38  2  0     0  0
  8 19  1  0     0  0
 12 24  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDS00250>
7.84710040360625

><pIC50 value against TTDS00242>
9.36653154442041

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.6414    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6403    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533    2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0693    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0736    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8619    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3448    1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8549    2.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157    1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4060    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5827    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254    0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011    2.8717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6406    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 11 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.4089353929735

><pIC50 value against TTDS00242>
5.07417242537526

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.9500   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -5.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9417   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 30  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12 18  1  0     0  0
 13 34  1  0     0  0
 14 33  1  0     0  0
 15 11  1  0     0  0
 16 24  2  0     0  0
 17 23  1  0     0  0
 18 25  2  0     0  0
 19 22  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 14  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 10  1  0     0  0
 27 12  1  0     0  0
 28  8  1  0     0  0
 29 28  1  0     0  0
 30 21  1  0     0  0
 31 20  1  0     0  0
 32  8  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
  6  4  2  0     0  0
  9 31  1  0     0  0
 11 17  2  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
6.08092190762393

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -5.1661  -10.9432    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1661  -11.7685    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4553  -12.1789    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4553  -10.5282    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7399  -10.9432    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7390  -11.7685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0276  -12.1779    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3128  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0297  -10.5273    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3112  -10.9404    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3159   -9.2857    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5974   -9.6988    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5995  -10.5293    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8102  -10.7879    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3204  -10.1173    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8069   -9.4443    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0367  -11.3445    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.6050  -11.3490    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.3163  -10.1178    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.7480  -10.1224    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6050   -8.8777    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5514   -8.6643    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0413   -9.7051    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4628   -9.7191    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0137   -9.4431    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8769  -12.1789    0.0000 C   0  0  0  0  0  0           0  0  0
 11 23  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
  1  4  1  0     0  0
  2  3  2  0     0  0
  5  9  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  6  7  2  0     0  0
  9 17  1  6     0  0
  7  8  1  0     0  0
 13 18  1  6     0  0
  8 10  1  0     0  0
 10 19  1  1     0  0
  9 10  1  0     0  0
  5 20  1  1     0  0
  3  6  1  0     0  0
 12 21  1  1     0  0
  5  4  1  0     0  0
 16 22  1  1     0  0
  5  6  1  0     0  0
  9 23  1  0     0  0
 20 24  2  0     0  0
 10 13  1  0     0  0
 16 25  1  0     0  0
 12 11  1  0     0  0
  2 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.27572413039921

><pIC50 value against TTDS00242>
5.3585258894959

$$$$

          11280714512D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    9.2250   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -6.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -6.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6875   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4667   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
  5  4  1  0     0  0
 11 17  1  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61083391563547

><pIC50 value against TTDS00242>
6.57024771999759

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   -5.2762  -17.6753    0.0000 C   0  0
   -5.2773  -18.5013    0.0000 C   0  0
   -4.5637  -18.9136    0.0000 C   0  0
   -4.5655  -17.2633    0.0000 C   0  0
   -3.8512  -17.6717    0.0000 C   0  0
   -3.8478  -18.5034    0.0000 C   0  0
   -3.1298  -18.9141    0.0000 O   0  0
   -2.4106  -18.4975    0.0000 C   0  0  2  0  0  0
   -1.8922  -15.8618    0.0000 O   0  0
   -2.4132  -17.6706    0.0000 C   0  0
   -3.1367  -17.2506    0.0000 C   0  0
   -3.2646  -16.3871    0.0000 C   0  0
   -2.7149  -15.8007    0.0000 C   0  0
   -1.4005  -16.5179    0.0000 C   0  0
   -1.6334  -17.3523    0.0000 C   0  0
   -1.0279  -17.9691    0.0000 C   0  0
   -0.1893  -17.7528    0.0000 C   0  0
    0.0405  -16.9140    0.0000 C   0  0
   -0.5666  -16.3008    0.0000 C   0  0
    0.8818  -16.6934    0.0000 O   0  0
   -1.6964  -18.9078    0.0000 C   0  0
   -1.6981  -19.7314    0.0000 C   0  0
   -0.9848  -20.1416    0.0000 C   0  0
   -0.2715  -19.7281    0.0000 C   0  0
   -0.2760  -18.9002    0.0000 C   0  0
   -0.9899  -18.4938    0.0000 C   0  0
    0.4434  -20.1374    0.0000 O   0  0
    1.1552  -19.7231    0.0000 C   0  0
    1.8700  -20.1323    0.0000 C   0  0
    2.5818  -19.7180    0.0000 N   0  0
    3.2885  -20.1929    0.0000 C   0  0
    4.0514  -19.9348    0.0000 C   0  0
    2.5225  -18.8947    0.0000 C   0  0
    3.1361  -18.3480    0.0000 C   0  0
    3.9813  -18.4930    0.0000 C   0  0
    4.3603  -19.1856    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00250>
7.65757731917779

><pIC50 value against TTDS00242>
8.34678748622466

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
  5 10  1  1     0  0
  6 11  1  1     0  0
 12 27  1  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 14  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 19 22  1  0     0  0
 13  8  1  0     0  0
 24 20  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
9.29242982390206

$$$$

  SciTegic12011113542D

 40 42  0  0  0  0            999 V2000
    0.4048   -6.1014    0.0000 O   0  0
    0.4048   -7.7564    0.0000 F   0  0
   -1.0292   -8.5840    0.0000 O   0  0
   -2.4591   -7.7565    0.0000 O   0  0
   -1.0293   -6.1014    0.0000 O   0  0
   -0.3081   -6.5130    0.0000 C   0  0  2  0  0  0
   -0.3081   -7.3405    0.0000 C   0  0  1  0  0  0
   -1.0293   -7.7565    0.0000 C   0  0  2  0  0  0
   -1.7420   -7.3406    0.0000 C   0  0  1  0  0  0
   -1.7420   -6.5131    0.0000 C   0  0  1  0  0  0
   -2.4591   -6.1015    0.0000 C   0  0
   -3.1725   -6.5157    0.0000 O   0  0
   -3.8880   -6.1049    0.0000 C   0  0
   -4.6015   -6.5192    0.0000 C   0  0
   -3.8900   -5.2799    0.0000 O   0  0
   -2.4575   -8.5815    0.0000 C   0  0
   -3.1711   -8.9953    0.0000 C   0  0
   -1.7422   -8.9926    0.0000 O   0  0
   -0.3146   -8.9964    0.0000 C   0  0
   -0.3145   -9.8214    0.0000 C   0  0
    0.3998   -8.5838    0.0000 O   0  0
    1.1193   -6.5138    0.0000 C   0  0
    1.1140   -7.3386    0.0000 C   0  0
    1.8276   -7.7509    0.0000 C   0  0
    2.5431   -7.3383    0.0000 C   0  0
    2.5403   -6.5090    0.0000 C   0  0
    1.8261   -6.1004    0.0000 C   0  0
    3.2581   -7.7498    0.0000 N   0  0
    3.2593   -8.5748    0.0000 C   0  0
    3.9720   -7.3363    0.0000 C   0  0
    4.6871   -7.7477    0.0000 N   0  0
    3.9708   -6.5113    0.0000 O   0  0
    4.6822   -8.5716    0.0000 C   0  0
    5.3931   -8.9830    0.0000 C   0  0
    6.1094   -8.5730    0.0000 C   0  0
    6.1102   -7.7470    0.0000 N   0  0
    5.3947   -7.3311    0.0000 C   0  0
    5.3924   -6.5061    0.0000 O   0  0
    5.3912   -9.8080    0.0000 F   0  0
    6.8229   -8.9872    0.0000 O   0  0
 19 20  1  0
  7  2  1  6
 19 21  2  0
  8  3  1  1
  1 22  1  0
  9  4  1  6
 22 23  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 10  5  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
  5  6  1  0
 25 28  1  0
 13 14  1  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 13 15  2  0
 30 31  1  0
  7  8  1  0
 30 32  2  0
 31 33  1  0
  4 16  1  0
  8  9  1  0
 16 17  1  0
  9 10  1  0
 16 18  2  0
 31 37  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 10 11  1  1
 37 38  2  0
  3 19  1  0
 34 39  1  0
  6  1  1  1
 35 40  2  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  SciTegic01161211252D

 38 43  0  0  0  0            999 V2000
    6.0088   -5.3526    0.0000 C   0  0
    6.0077   -6.1791    0.0000 C   0  0
    6.7218   -6.5915    0.0000 C   0  0
    6.7200   -4.9403    0.0000 C   0  0
    7.4346   -5.3490    0.0000 C   0  0
    7.4380   -6.1811    0.0000 C   0  0
    8.1564   -6.5920    0.0000 O   0  0
    8.8761   -6.1752    0.0000 C   0  0  2  0  0  0
    9.3947   -3.5380    0.0000 O   0  0
    8.8735   -5.3479    0.0000 C   0  0
    8.1495   -4.9277    0.0000 C   0  0
    8.0216   -4.0636    0.0000 C   0  0
    8.5716   -3.4769    0.0000 C   0  0
    9.8867   -4.1944    0.0000 C   0  0
    9.6536   -5.0294    0.0000 C   0  0
   10.2595   -5.6466    0.0000 C   0  0
   11.0986   -5.4301    0.0000 C   0  0
   11.3286   -4.5909    0.0000 C   0  0
   10.7211   -3.9774    0.0000 C   0  0
   12.1703   -4.3702    0.0000 O   0  0
    9.5906   -6.5857    0.0000 C   0  0
    9.5889   -7.4099    0.0000 C   0  0
   10.3027   -7.8203    0.0000 C   0  0
   11.0164   -7.4065    0.0000 C   0  0
   11.0119   -6.5782    0.0000 C   0  0
   10.2976   -6.1715    0.0000 C   0  0
   11.7316   -7.8161    0.0000 O   0  0
   12.4439   -7.4015    0.0000 C   0  0
   13.1590   -7.8110    0.0000 C   0  0
    5.2937   -6.5906    0.0000 O   0  0
   13.8713   -7.3964    0.0000 C   0  0
   14.5864   -7.8059    0.0000 N   0  0
   14.6771   -8.6228    0.0000 C   0  0
   15.4839   -8.7914    0.0000 C   0  0
   15.8934   -8.0761    0.0000 C   0  0
   15.3397   -7.4658    0.0000 C   0  0
   15.5074   -6.6588    0.0000 O   0  0
   14.0674   -9.1772    0.0000 O   0  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
 29 31  1  0
  1  2  2  0
 31 32  1  0
 32 33  1  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 16 17  2  0
 36 37  2  0
  7  8  1  0
 33 38  2  0
M  END

><pIC50 value against TTDS00250>
8.24565166428898

><pIC50 value against TTDS00242>
7.38753403604686

$$$$

          11280714502D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    0.2250   -1.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1875   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  8  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18  8  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
 25 21  2  0     0  0
  9 10  2  0     0  0
  5  3  1  0     0  0
 24 25  1  0     0  0
 14 12  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
7.55284196865778

$$$$

  SciTegic03291108472D

 34 37  0  0  0  0            999 V2000
   -0.5859    7.7399    0.0000 O   0  0
    1.5576    4.8524    0.0000 O   0  0
    0.1286    4.0274    0.0000 O   0  0
   -0.8878   -2.1922    0.0000 O   0  0
   -0.5859    0.3149    0.0000 O   0  0
   -1.3003    4.0274    0.0000 O   0  0
    0.8431    6.0899    0.0000 N   0  0
    0.8431    7.7399    0.0000 N   0  0
   -1.7128   -2.1922    0.0000 N   0  0
    0.1286    6.5024    0.0000 C   0  0
    1.5576    6.5024    0.0000 C   0  0
    0.1286    7.3274    0.0000 C   0  0
    1.5576    7.3274    0.0000 C   0  0
    0.8431    5.2649    0.0000 C   0  0
    2.2720    6.0899    0.0000 C   0  0
   -0.3086    5.8027    0.0000 C   0  0
   -0.6959    6.4736    0.0000 C   0  0
    2.2720    7.7399    0.0000 C   0  0
    0.1286    4.8524    0.0000 C   0  0
    2.9865    6.5024    0.0000 C   0  0
    2.9865    7.3274    0.0000 C   0  0
   -0.5859    3.6149    0.0000 C   0  0
   -1.3003   -0.9226    0.0000 C   0  0
   -0.5859    2.7899    0.0000 C   0  0
   -0.6329   -1.4075    0.0000 C   0  0
   -1.9678   -1.4075    0.0000 C   0  0
   -0.5859    1.1399    0.0000 C   0  0
   -1.3003   -0.0976    0.0000 C   0  0
    0.1286    2.3774    0.0000 C   0  0
   -1.3003    2.3774    0.0000 C   0  0
    0.1286    1.5524    0.0000 C   0  0
   -1.3003    1.5524    0.0000 C   0  0
    0.1517   -1.1526    0.0000 C   0  0
   -2.7524   -1.1526    0.0000 C   0  0
  1 12  2  0
  2 14  2  0
  3 19  1  0
  3 22  1  0
  4  9  1  0
  4 25  1  0
  5 27  1  0
  5 28  1  0
  6 22  2  0
  7 10  1  0
  7 11  1  0
  7 14  1  0
  8 12  1  0
  8 13  1  0
  9 26  2  0
 10 12  1  0
 10 16  1  0
 10 17  1  0
 11 13  1  0
 11 15  2  0
 13 18  2  0
 14 19  1  0
 15 20  1  0
 18 21  1  0
 20 21  2  0
 22 24  1  0
 23 25  2  0
 23 26  1  0
 23 28  1  0
 24 29  2  0
 24 30  1  0
 25 33  1  0
 26 34  1  0
 27 31  2  0
 27 32  1  0
 29 31  1  0
 30 32  2  0
M  END

><pIC50 value against TTDS00250>
5.56609102218015

><pIC50 value against TTDS00242>
5.05868041484764

$$$$

          11280714522D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    2.4375   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.5958    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1417   -0.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  6  9  1  1     0  0
 10 21  1  0     0  0
 11  2  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
  5 19  1  1     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  4  2  1  0     0  0
 18 16  2  0     0  0
  8 15  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.24833605373901

><pIC50 value against TTDS00242>
5.44818417764898

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.5444  -13.0698    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8285  -12.6573    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8285  -11.8323    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5444  -11.4198    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2561  -11.8323    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9720  -11.4198    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6878  -11.8323    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6878  -12.6573    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9720  -13.0698    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2561  -12.6573    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5444  -10.5948    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4037  -13.0698    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9720  -10.5948    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1127  -11.4198    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5990  -11.8323    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3149  -11.4198    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3149  -10.5948    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5990  -10.1823    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1127  -10.5948    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0308  -10.1823    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5990  -12.6573    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
  8 12  1  0     0  0
  6 13  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 14 19  2  0     0  0
 17 20  1  0     0  0
 15 21  1  0     0  0
  3 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.60032627851896

><pIC50 value against TTDS00242>
5.20432849405398

$$$$

  SciTegic07121116592D

 22 24  0  0  1  0            999 V2000
    2.8123    2.4940    0.0000 Br  0  0
   -0.7600    1.2565    0.0000 S   0  0
   -1.4745   -2.4560    0.0000 F   0  0
   -1.0422    0.4812    0.0000 O   0  0
   -1.5725    1.3997    0.0000 O   0  0
   -0.0456    3.3190    0.0000 O   0  0
   -0.0456    0.8440    0.0000 N   0  0
    0.6689    1.2565    0.0000 C   0  0
    0.6689    2.0815    0.0000 C   0  0
   -0.0456    2.4940    0.0000 C   0  0
   -0.7600    2.0815    0.0000 C   0  0
   -0.0456    0.0190    0.0000 C   0  0
    1.3834    0.8440    0.0000 C   0  0
    1.3834    2.4940    0.0000 C   0  0
    2.0978    2.0815    0.0000 C   0  0
   -0.7600   -0.3935    0.0000 C   0  0
    2.0978    1.2565    0.0000 C   0  0
   -0.7600   -1.2185    0.0000 C   0  0
   -1.4745    0.0190    0.0000 C   0  0
   -1.4745   -1.6310    0.0000 C   0  0
   -2.1890   -0.3935    0.0000 C   0  0
   -2.1890   -1.2185    0.0000 C   0  0
  1 15  1  0
  2  4  2  0
  2  5  2  0
  2  7  1  0
  2 11  1  0
  3 20  1  0
  6 10  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  8 13  2  0
  9 10  1  0
  9 14  2  0
 10 11  1  0
 12 16  1  0
 13 17  1  0
 14 15  1  0
 15 17  2  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  SciTegic03291108512D

 22 24  0  0  1  0            999 V2000
    2.1643   -2.4982    0.0000 O   0  0
    0.0209   -1.2607    0.0000 N   0  0
    0.7354   -0.0232    0.0000 N   0  0
    1.4499   -3.7357    0.0000 N   0  0
   -0.6935    0.8018    0.0000 N   0  0
    0.7354   -2.4982    0.0000 C   0  0
    0.0209   -0.4357    0.0000 C   0  0
    0.7354   -1.6732    0.0000 C   0  0
    1.4499   -2.9107    0.0000 C   0  0
   -0.6935   -1.6732    0.0000 C   0  0
    0.0209   -2.9107    0.0000 C   0  0
   -0.6935   -2.4982    0.0000 C   0  0
   -0.6935   -0.0232    0.0000 C   0  0
    0.7354    0.8018    0.0000 C   0  0
    2.1643   -4.1482    0.0000 C   0  0
    2.1643   -4.9732    0.0000 C   0  0
    0.0209    1.2143    0.0000 C   0  0
    2.8788   -5.3857    0.0000 C   0  0
    1.4499   -5.3857    0.0000 C   0  0
    2.8788   -6.2107    0.0000 C   0  0
    1.4499   -6.2107    0.0000 C   0  0
    2.1643   -6.6232    0.0000 C   0  0
  1  9  2  0
  2  7  1  0
  2  8  1  0
  2 10  1  0
  3  7  1  0
  3 14  2  0
  4  9  1  0
  4 15  1  0
  5 13  1  0
  5 17  2  0
  6  8  1  0
  6  9  1  0
  6 11  1  0
  7 13  2  0
 10 12  1  0
 11 12  1  0
 14 17  1  0
 15 16  1  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715132D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.1250   -2.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4125   -2.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  4  2  0     0  0
 15 13  1  0     0  0
 16 13  2  0     0  0
 17  9  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 20 22  2  0     0  0
 21  3  2  0     0  0
 22 16  1  0     0  0
 23 15  2  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26  9  1  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 17  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
  7  6  1  0     0  0
 17 28  1  0     0  0
 31 29  2  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.97061622231479

><pIC50 value against TTDS00242>
7.55284196865778

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8444   -4.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -5.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -5.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -4.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577   -4.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687   -4.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0181   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5974   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086   -5.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -5.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -4.0918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8431   -4.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 11 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.80410034759077

><pIC50 value against TTDS00242>
5.55830486435928

$$$$

          01230816052D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.2390   -5.9950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2404   -6.8225    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5273   -7.2355    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5293   -5.5822    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1888   -5.9909    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1899   -6.8183    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9057   -7.2293    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6212   -6.8140    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6161   -5.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8996   -5.5763    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3255   -5.5663    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0429   -5.9760    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7543   -5.5595    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7495   -4.7336    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0273   -4.3260    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3189   -4.7447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9554   -7.2340    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8950   -4.7513    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1781   -4.3428    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1757   -3.5190    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5402   -3.1106    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2533   -3.5271    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2461   -4.3564    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5295   -4.7610    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9706   -3.1197    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6822   -3.5372    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3995   -3.1296    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1111   -3.5471    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8255   -3.1434    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5277   -3.5573    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5292   -4.3826    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8165   -4.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1021   -4.3767    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4606   -4.3156    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4712   -5.9677    0.0000 F   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  1  0     0  0
  9 11  1  0     0  0
 13 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.53760200210104

><pIC50 value against TTDS00242>
9.69897000433602

$$$$

          11280714432D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.9875   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -2.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -6.9750    0.0000 I   0  0  0  0  0  0           0  0  0
    2.5625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 20  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18  2  1  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24  6  2  0     0  0
 25  6  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 29  1  0     0  0
 11 13  2  0     0  0
 12 15  2  0     0  0
 30 31  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.1249387366083

><pIC50 value against TTDS00242>
8.1249387366083

$$$$

  Mrv0541 04051115152D          

 19 21  0  0  0  0            999 V2000
   -2.2278   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -2.0973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -1.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.59859945921846

><pIC50 value against TTDS00242>
7.04095860767891

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
    1.8889   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -0.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5796    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -1.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
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  9  4  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.45593195564972

><pIC50 value against TTDS00242>
7.61978875828839

$$$$

          11280715402D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.5042   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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  8  4  1  0     0  0
  9 22  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17  7  2  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26  9  1  0     0  0
 27 10  1  0     0  0
 28 10  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 31  2  0     0  0
 34 29  1  0     0  0
 11  6  1  0     0  0
 18 20  2  0     0  0
 16 12  2  0     0  0
 33 32  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.78251605578609

><pIC50 value against TTDS00242>
5.78251605578609

$$$$

  SciTegic01161211252D

 42 48  0  0  0  0            999 V2000
   -0.9978  -17.9266    0.0000 C   0  0  2  0  0  0
   -0.9978  -18.7539    0.0000 C   0  0  2  0  0  0
   -1.7129  -19.1696    0.0000 C   0  0  1  0  0  0
   -2.4279  -18.7539    0.0000 C   0  0  1  0  0  0
   -3.1430  -19.1696    0.0000 C   0  0
   -3.1430  -19.9970    0.0000 C   0  0
   -1.7129  -17.5150    0.0000 C   0  0
   -2.4279  -17.9266    0.0000 C   0  0
   -1.7129  -19.9970    0.0000 C   0  0
   -0.2078  -19.0033    0.0000 C   0  0
   -3.8539  -18.7539    0.0000 C   0  0
   -0.2078  -17.6730    0.0000 C   0  0  2  0  0  0
   -2.4279  -20.4086    0.0000 C   0  0
   -3.8539  -20.4086    0.0000 C   0  0
    0.2827  -18.3423    0.0000 C   0  0
   -4.5731  -19.9970    0.0000 C   0  0
   -4.5731  -19.1696    0.0000 C   0  0
   -0.9978  -17.0993    0.0000 C   0  0
   -5.2965  -20.4086    0.0000 O   0  0
   -2.4279  -19.5812    0.0000 H   0  0
   -1.7129  -18.3423    0.0000 H   0  0
   -0.9978  -19.5812    0.0000 H   0  0
   -0.2120  -16.8498    0.0000 O   0  0
    0.5031  -17.2572    0.0000 C   0  0
    1.2181  -17.6680    0.0000 C   0  0
    1.9285  -17.2529    0.0000 C   0  0
    0.4964  -16.4383    0.0000 C   0  0
    1.2039  -16.0209    0.0000 C   0  0
    1.9200  -16.4279    0.0000 C   0  0
    2.5284  -15.8725    0.0000 C   0  0
    2.1883  -15.1223    0.0000 N   0  0
    1.3696  -15.2141    0.0000 C   0  0
    2.5949  -14.4066    0.0000 S   0  0
    3.4181  -14.4009    0.0000 C   0  0
    2.5900  -13.5821    0.0000 O   0  0
    1.7710  -14.4053    0.0000 O   0  0
    3.8301  -15.1102    0.0000 C   0  0
    4.6525  -15.1049    0.0000 C   0  0
    5.0600  -14.3886    0.0000 C   0  0
    4.6390  -13.6763    0.0000 C   0  0
    3.8181  -13.6851    0.0000 C   0  0
    5.8831  -14.3819    0.0000 C   0  0
  3 21  1  1
  2 22  1  6
 10 15  1  0
  3  4  1  0
  6 13  1  0
 14 16  2  0
 12 23  1  1
  2  1  1  0
 12 24  1  0
  3  2  1  0
 24 25  2  0
  4  8  1  0
 25 26  1  0
 26 29  2  0
  5  4  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
  6  5  2  0
  7  1  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 11  5  1  0
 31 33  1  0
 12  1  1  0
 33 34  1  0
 13  9  1  0
 33 35  2  0
 14  6  1  0
 33 36  2  0
 15 12  1  0
 34 37  2  0
 16 17  1  0
 37 38  1  0
 17 11  2  0
 38 39  2  0
  1 18  1  1
 39 40  1  0
 19 16  1  0
 40 41  2  0
 41 34  1  0
  4 20  1  6
 39 42  1  0
M  END

><pIC50 value against TTDS00250>
6.301

><pIC50 value against TTDS00242>
6.467

$$$$

          11280715072D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  8  2  0     0  0
 11  8  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
  6  3  1  0     0  0
 12  7  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.19382002601611

$$$$

          01230816052D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   11.2367  -24.9012    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2355  -25.7287    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9484  -26.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9464  -24.4884    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6646  -24.8971    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6657  -25.7245    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3816  -26.1355    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0969  -25.7203    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0919  -24.8898    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3754  -24.4825    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8014  -24.4725    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5188  -24.8822    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2300  -24.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2252  -23.6398    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5030  -23.2322    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7948  -23.6509    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5204  -26.1402    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3707  -23.6575    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6539  -23.2490    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6515  -22.4252    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9355  -22.0168    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2224  -22.4334    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2298  -23.2626    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9463  -23.6672    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5051  -22.0259    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7935  -22.4434    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0762  -22.0358    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3646  -22.4533    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6503  -22.0496    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9481  -22.4635    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9466  -23.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6594  -23.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3737  -23.2829    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9364  -23.2218    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9301  -22.3968    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6541  -23.6287    0.0000 N   0  0  3  0  0  0           0  0  0
   17.6605  -24.4537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3653  -23.2107    0.0000 C   0  0  0  0  0  0           0  0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  1  0     0  0
  9 11  1  0     0  0
 34 35  2  0     0  0
  7  8  2  0     0  0
 34 36  1  0     0  0
  2 17  1  0     0  0
 36 37  1  0     0  0
  5  4  2  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.93554201077308

><pIC50 value against TTDS00242>
9.24412514432751

$$$$

  Mrv0541 04051115152D          

 19 21  0  0  0  0            999 V2000
    2.3278    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    2.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    1.3155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.1474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  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
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.74472749489669

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

  CDK    9/16/09,9:57

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.9265   -5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9254   -6.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6401   -7.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383   -5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3584   -6.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536   -5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0007   -5.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0146   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8127   -5.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775   -6.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3438   -7.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0490   -8.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695   -9.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3847   -9.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6769   -8.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1546   -7.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8401   -8.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0526   -8.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8760   -9.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4859   -9.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2752   -9.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4482   -8.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105  -10.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5248  -10.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494  -11.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636  -11.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -5.5870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947  -11.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2250  -11.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4761  -12.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011  -12.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4908   -8.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
  1 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 27  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
7.85387196432176

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -0.2875   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0083   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -4.8292    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2958   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1375   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  1  9  1  1     0  0
 10 20  1  0     0  0
  4 11  1  1     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 11  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 32 27  1  0     0  0
 18 16  1  0     0  0
  3  5  1  0     0  0
  7 14  1  0     0  0
 30 31  1  0     0  0
 28 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
8.50863830616573

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    0.6750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2500   -1.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.8458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5875   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 26  1  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  8  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 16  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 17  2  0     0  0
 30 18  2  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
 10 12  2  0     0  0
 30 29  1  0     0  0
 21 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.34103515733556

><pIC50 value against TTDS00242>
7.28903688100472

$$$$

  SciTegic10041218052D

 25 28  0  0  1  0            999 V2000
    9.7985   -5.0773    0.0000 C   0  0  2  0  0  0
    7.6575   -7.1323    0.0000 C   0  0
    7.6575   -6.2988    0.0000 C   0  0
    9.7984   -5.8994    0.0000 C   0  0  2  0  0  0
    8.3712   -5.8993    0.0000 C   0  0  2  0  0  0
    9.0791   -6.2990    0.0000 C   0  0  1  0  0  0
    6.9552   -7.5490    0.0000 C   0  0
    9.0792   -4.6548    0.0000 C   0  0
    8.3710   -7.5492    0.0000 C   0  0
    8.3712   -5.0772    0.0000 C   0  0
    9.0790   -7.1324    0.0000 C   0  0
    6.9554   -5.8991    0.0000 C   0  0
   10.5805   -6.1392    0.0000 C   0  0
    6.2473   -7.1322    0.0000 C   0  0
   10.5806   -4.8091    0.0000 C   0  0  2  0  0  0
    6.2474   -6.2987    0.0000 C   0  0
   11.0601   -5.4885    0.0000 C   0  0
    6.9551   -8.3711    0.0000 C   0  0
    9.7986   -4.2439    0.0000 C   0  0
    5.4995   -7.5489    0.0000 O   0  0
   10.7920   -4.0213    0.0000 O   0  0
    7.6744   -8.7765    0.0000 O   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  2  0
  3  5  1  0
  4  1  1  0
  5 10  1  0
  6  4  1  0
  7  2  1  0
  8  1  1  0
  9 11  1  0
 10  8  1  0
 11  6  1  0
 12  3  1  0
 13  4  1  0
 14 16  1  0
 15  1  1  0
 16 12  2  0
 17 15  1  0
 18  7  1  0
  1 19  1  1
 20 14  1  0
 15 21  1  1
 22 18  1  0
 17 13  1  0
  5  6  1  0
  9  2  1  0
 14  7  2  0
  5 23  1  6
  6 24  1  1
  4 25  1  6
M  END

><pIC50 value against TTDS00250>
7.93181413825384

><pIC50 value against TTDS00242>
7.93181413825384

$$$$

  SciTegic01161211252D

 33 37  0  0  0  0            999 V2000
   16.1806    0.4280    0.0000 C   0  0
   16.1795   -0.3970    0.0000 C   0  0
   16.8922   -0.8086    0.0000 C   0  0
   16.8904    0.8396    0.0000 C   0  0
   17.6038    0.4315    0.0000 C   0  0
   17.6072   -0.3990    0.0000 C   0  0
   18.3243   -0.8091    0.0000 O   0  0
   19.0426   -0.3932    0.0000 C   0  0  1  0  0  0
   19.5603    2.2392    0.0000 O   0  0
   19.0400    0.4326    0.0000 C   0  0
   18.3174    0.8521    0.0000 C   0  0
   18.1897    1.7146    0.0000 C   0  0
   18.7387    2.3002    0.0000 C   0  0
   20.0514    1.5840    0.0000 C   0  0
   19.8187    0.7506    0.0000 C   0  0
   20.4235    0.1345    0.0000 C   0  0
   21.2610    0.3506    0.0000 C   0  0
   21.4906    1.1882    0.0000 C   0  0
   20.8842    1.8007    0.0000 C   0  0
   22.3307    1.4086    0.0000 O   0  0
   19.7558   -0.8029    0.0000 C   0  0
   19.7541   -1.6256    0.0000 C   0  0
   20.4665   -2.0352    0.0000 C   0  0
   21.1790   -1.6222    0.0000 C   0  0
   21.1745   -0.7954    0.0000 C   0  0
   20.4615   -0.3895    0.0000 C   0  0
   21.8929   -2.0310    0.0000 O   0  0
   22.6038   -1.6172    0.0000 C   0  0
   23.3176   -2.0259    0.0000 C   0  0
   24.0286   -1.6121    0.0000 N   0  0
   24.7407   -2.0255    0.0000 C   0  0
   24.0221   -0.7933    0.0000 C   0  0
   15.4668   -0.8077    0.0000 O   0  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 30 32  1  0
 14 15  2  0
  2 33  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
8.48148606012211

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -2.3708    0.7458    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3583   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6708    0.3458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6708   -0.4417    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0458    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7208    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3167    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  8 33  1  0     0  0
  9  5  2  0     0  0
  3 10  1  6     0  0
  4 11  1  6     0  0
 12 20  1  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 28  1  0     0  0
 26 31  2  0     0  0
 27 21  2  0     0  0
 28 18  2  0     0  0
 29 15  1  0     0  0
 30 16  2  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 36  1  0     0  0
 34 21  1  0     0  0
 35 25  1  0     0  0
 36 32  1  0     0  0
  4  2  1  0     0  0
 14 27  1  0     0  0
 29 25  2  0     0  0
 30 26  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.43651891460559

><pIC50 value against TTDS00242>
8.65757731917779

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  9  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
 12  8  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
7.32790214206428

$$$$

          11280714482D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    3.1042   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
  2 19  1  0     0  0
 20 14  1  0     0  0
 21  5  1  0     0  0
 22  5  2  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 26  2  0     0  0
 13 15  2  0     0  0
 18 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    6.0133   -0.4428    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7669   -0.1091    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4333   -0.5882    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3488   -1.4115    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -1.7492    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5956   -1.7560    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9264   -1.2664    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5103   -2.5376    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3363   -2.5408    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2443   -0.4152    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6594   -1.1327    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4827   -1.1312    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8924   -0.4176    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4752    0.2983    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6502    0.2927    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8871    1.0173    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9950   -1.8849    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8174   -3.2094    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2348    1.0041    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5113   -2.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8469   -3.3040    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3633   -3.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8158    1.7235    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5233    0.5891    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9508    1.4115    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2592   -1.7517    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  6     0  0
  9 18  1  0     0  0
  1  7  2  0     0  0
 15 19  1  0     0  0
  6  4  2  0     0  0
 17 20  1  0     0  0
  3  2  2  0     0  0
 20 21  1  0     0  0
  2  1  1  0     0  0
 21 22  1  0     0  0
  3  4  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
 19 24  1  0     0  0
  5 11  1  0     0  0
 19 25  1  0     0  0
 10  3  1  0     0  0
  7 26  1  0     0  0
 26  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  2  28  29
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
7.30803489723264

$$$$

  CDK    9/16/09,9:57

 34 38  0  0  0  0  0  0  0  0999 V2000
   12.9181    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9169    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6317    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3500    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922    2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0062    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8043    2.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1691    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3353    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0406   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5610   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6685   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1462    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0442   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4775   -1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2668   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3021   -2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -3.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8984   -1.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036    2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863   -3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4677   -4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2927   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
 15 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.44009337496389

><pIC50 value against TTDS00242>
7.98716277529483

$$$$

  SciTegic07061118172D

 17 18  0  0  0  0            999 V2000
    9.4748   -5.5410    0.0000 C   0  0
    9.4737   -6.3669    0.0000 C   0  0
   10.1873   -6.7792    0.0000 C   0  0
   10.1855   -5.1288    0.0000 C   0  0
   10.8997   -5.5373    0.0000 C   0  0
   10.9031   -6.3690    0.0000 C   0  0
   11.6212   -6.7796    0.0000 C   0  0
   12.3404   -6.3631    0.0000 C   0  0
   12.3369   -5.5314    0.0000 N   0  0
   11.6143   -5.1162    0.0000 C   0  0
   13.0489   -5.1174    0.0000 C   0  0
   13.7636   -5.5270    0.0000 C   0  0
   13.0464   -4.2937    0.0000 O   0  0
   13.7661   -6.3506    0.0000 Cl  0  0
   14.4756   -5.1130    0.0000 Cl  0  0
   14.4722   -5.9361    0.0000 Cl  0  0
    8.7600   -6.7783    0.0000 O   0  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  9 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  2  0
  3  6  2  0
 12 14  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 12 16  1  0
  4  1  1  0
  2 17  1  0
M  END

><pIC50 value against TTDS00250>
5.49485002168009

><pIC50 value against TTDS00242>
5.20760831050175

$$$$

  SciTegic01161211252D

 40 45  0  0  0  0            999 V2000
    0.0790  -10.0473    0.0000 C   0  0  2  0  0  0
    0.0790  -10.8745    0.0000 C   0  0  2  0  0  0
   -0.6360  -11.2903    0.0000 C   0  0  1  0  0  0
   -1.3510  -10.8745    0.0000 C   0  0  1  0  0  0
   -2.0660  -11.2903    0.0000 C   0  0
   -2.0660  -12.1174    0.0000 C   0  0
   -0.6360   -9.6357    0.0000 C   0  0
   -1.3510  -10.0473    0.0000 C   0  0
   -0.6360  -12.1174    0.0000 C   0  0
    0.8688  -11.1240    0.0000 C   0  0
   -2.7768  -10.8745    0.0000 C   0  0
    0.8688   -9.7938    0.0000 C   0  0  2  0  0  0
   -1.3510  -12.5290    0.0000 C   0  0
   -2.7768  -12.5290    0.0000 C   0  0
    1.3593  -10.4630    0.0000 C   0  0
   -3.4960  -12.1174    0.0000 C   0  0
   -3.4960  -11.2903    0.0000 C   0  0
    0.0790   -9.2201    0.0000 C   0  0
   -4.2193  -12.5290    0.0000 O   0  0
   -1.3510  -11.7018    0.0000 H   0  0
   -0.6360  -10.4630    0.0000 H   0  0
    0.0790  -11.7018    0.0000 H   0  0
    0.8647   -8.9707    0.0000 O   0  0
    1.5796   -9.3780    0.0000 C   0  0
    2.2946   -9.7888    0.0000 C   0  0
    3.0050   -9.3738    0.0000 C   0  0
    1.5730   -8.5592    0.0000 C   0  0
    2.2804   -8.1418    0.0000 C   0  0
    2.9965   -8.5488    0.0000 C   0  0
    3.6049   -7.9935    0.0000 C   0  0
    3.2647   -7.2432    0.0000 C   0  0
    2.4462   -7.3350    0.0000 C   0  0
    3.9740   -6.8257    0.0000 C   0  0
    4.6903   -7.2312    0.0000 O   0  0
    3.9671   -6.0026    0.0000 C   0  0
    2.8475   -6.5264    0.0000 C   0  0
    3.2566   -5.8122    0.0000 O   0  0
    2.8426   -5.1008    0.0000 C   0  0
    3.2517   -4.3928    0.0000 C   0  0
    2.0245   -6.5292    0.0000 O   0  0
 19 16  1  0
  4 20  1  6
  3 21  1  1
  2 22  1  6
 10 15  1  0
  3  4  1  0
  6 13  1  0
 14 16  2  0
 12 23  1  1
  2  1  1  0
 12 24  1  0
  3  2  1  0
 24 25  2  0
  4  8  1  0
 25 26  1  0
 26 29  2  0
  5  4  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
  6  5  2  0
  7  1  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 11  5  1  0
 31 33  1  0
 12  1  1  0
 33 34  2  0
 13  9  1  0
 33 35  1  0
 14  6  1  0
 31 36  1  0
 15 12  1  0
 36 37  1  0
 16 17  1  0
 37 38  1  0
 17 11  2  0
 38 39  1  0
  1 18  1  1
 36 40  2  0
M  END

><pIC50 value against TTDS00250>
6.496

><pIC50 value against TTDS00242>
6.61

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  3  1  0     0  0
 14 12  2  0     0  0
 15 17  2  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
  5  3  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
7.25963731050576

$$$$

  SciTegic03291108512D

 27 30  0  0  0  0            999 V2000
    0.5659   -0.7055    0.0000 S   0  0
    1.4911   -1.8480    0.0000 S   0  0
    5.2715   -4.0306    0.0000 S   0  0
    0.2304   -1.4592    0.0000 O   0  0
    0.9015    0.0482    0.0000 O   0  0
   -1.6951    0.3012    0.0000 O   0  0
    3.9616   -1.9343    0.0000 O   0  0
   -0.1878   -0.3699    0.0000 N   0  0
    5.2715   -2.6958    0.0000 N   0  0
    3.9616   -3.3632    0.0000 N   0  0
    1.3196   -1.0411    0.0000 C   0  0
    2.3116   -1.9343    0.0000 C   0  0
    2.0341   -0.6286    0.0000 C   0  0
    2.6472   -1.1806    0.0000 C   0  0
    6.0561   -3.7757    0.0000 C   0  0
    6.0561   -2.9507    0.0000 C   0  0
    4.7866   -3.3632    0.0000 C   0  0
   -0.2740    0.4505    0.0000 C   0  0
   -0.8552   -0.8549    0.0000 C   0  0
    2.7241   -2.6487    0.0000 C   0  0
    3.5491   -2.6487    0.0000 C   0  0
    6.7706   -4.1882    0.0000 C   0  0
    6.7706   -2.5382    0.0000 C   0  0
   -1.0277    0.7861    0.0000 C   0  0
   -1.6089   -0.5193    0.0000 C   0  0
    7.4851   -3.7757    0.0000 C   0  0
    7.4851   -2.9507    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1  8  1  0
  1 11  1  0
  2 11  1  0
  2 12  1  0
  3 15  1  0
  3 17  1  0
  6 24  1  0
  6 25  1  0
  7 21  2  0
  8 18  1  0
  8 19  1  0
  9 16  1  0
  9 17  2  0
 10 17  1  0
 10 21  1  0
 11 13  2  0
 12 14  2  0
 12 20  1  0
 13 14  1  0
 15 16  2  0
 15 22  1  0
 16 23  1  0
 18 24  1  0
 19 25  1  0
 20 21  1  0
 22 26  1  0
 23 27  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00250>
5.27785844246013

><pIC50 value against TTDS00242>
5.3286623603728

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.6681  -13.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693  -14.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544  -14.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562  -12.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409  -13.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406  -14.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501  -14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506  -13.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599  -13.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721  -14.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963  -14.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094  -13.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922  -13.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693  -13.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827  -12.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344  -13.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525  -15.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198  -15.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646  -16.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396  -16.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850  -15.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.86966623150499

><pIC50 value against TTDS00242>
6.09205147838773

$$$$

  Mrv0541 04051115152D          

 19 21  0  0  0  0            999 V2000
    2.4704   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -0.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    1.8031    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  3  1  0  0  0  0
  4  5  1  0  0  0  0
  9  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 19  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
6.53760200210104

$$$$

          11280715072D 1   1.00000     0.00000     0

 19 22  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  7  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14 17  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
  3  5  1  0     0  0
  6  9  1  0     0  0
 14 10  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.11350927482752

><pIC50 value against TTDS00242>
6.04575749056067

$$$$

  CDK    9/16/09,9:57

 33 37  0  0  0  0  0  0  0  0999 V2000
   -3.8428  -13.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440  -13.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291  -14.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309  -12.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108  -13.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157  -13.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687  -12.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547  -14.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565  -12.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440  -14.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917  -13.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255  -14.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202  -15.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998  -16.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155  -16.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077  -15.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854  -14.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291  -15.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167  -15.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934  -16.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833  -16.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940  -16.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211  -15.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587  -17.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445  -17.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199  -18.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056  -18.9562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573  -12.6782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746  -18.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443  -18.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932  -19.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682  -19.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376  -16.7906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
  1 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 27  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.58169870868026

><pIC50 value against TTDS00242>
6.89962945488244

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.0708    0.8125    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0625   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3833    0.4125    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3708   -0.3792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7458    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.3500    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    0.4833    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6542    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 30  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 19  1  0     0  0
 17 20  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22 25  1  0     0  0
 23 27  1  0     0  0
 24 18  2  0     0  0
 25 13  2  0     0  0
 26 12  1  0     0  0
 27 15  2  0     0  0
 28 14  1  0     0  0
 29 23  1  0     0  0
 30 33  1  0     0  0
 31 18  1  0     0  0
 32 22  1  0     0  0
 33 29  1  0     0  0
 34 21  1  0     0  0
  4  2  1  0     0  0
 11 24  1  0     0  0
 26 22  2  0     0  0
 28 23  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.48017200622428

><pIC50 value against TTDS00242>
8.74472749489669

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    1.3542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    1.5333    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2083    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    3.3458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500    4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 24  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 15  1  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
 15 11  2  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18 27  1  0     0  0
 19  1  1  0     0  0
 20  2  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 25  1  0     0  0
 24 30  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 23  1  0     0  0
 28 18  1  0     0  0
 29 20  1  0     0  0
 30 35  1  0     0  0
 31 19  1  0     0  0
 32 28  1  0     0  0
 33 34  1  0     0  0
 34 32  1  0     0  0
 35 29  1  0     0  0
 36 33  1  0     0  0
 16 12  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.22184874961636

><pIC50 value against TTDS00242>
6.22184874961636

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
   -1.8833    3.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5417   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    4.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208    3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125    4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 21  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 19  1  0     0  0
 13 18  1  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 20  2  1  0     0  0
 21 26  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 35  1  0     0  0
 27 20  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 24  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
 36 28  1  0     0  0
 17 13  2  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.29242982390206

><pIC50 value against TTDS00242>
8.29242982390206

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.6792   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -0.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3917    0.6208    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0458    0.6208    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3917   -0.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6792    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1708   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    0.9833    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  2  9  1  1     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  9  1  0     0  0
  3 13  1  6     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 14  1  0     0  0
 20  7  1  0     0  0
  4 21  1  6     0  0
  6  4  1  0     0  0
  8  7  2  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.03621217265444

><pIC50 value against TTDS00242>
8.79588001734407

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.1931  -14.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1943  -15.3732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4794  -15.7860    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4812  -14.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7659  -14.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7610  -15.3686    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0265  -15.6194    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5084  -14.9479    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0186  -14.2822    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2860  -16.4025    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9091  -15.7851    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2690  -13.4961    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2866  -12.8863    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0334  -12.1031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5883  -11.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3952  -11.6696    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6443  -12.4606    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0877  -13.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3314  -14.9426    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7475  -15.6562    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5717  -15.6517    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9808  -14.9343    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5597  -14.2199    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7368  -14.2280    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8058  -14.9283    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9516  -11.0605    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7023  -10.2741    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8966  -10.0967    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6473   -9.3103    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1363   -9.0472    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1303   -8.2222    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6562   -7.9729    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1361   -8.6438    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7943   -7.7325    0.0000 C   0  0  0  0  0  0           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
 18 13  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  2 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  8 19  1  0     0  0
 22 25  1  0     0  0
  9 12  1  0     0  0
 16 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 15 16  2  0     0  0
 31 34  1  1     0  0
M  END

><pIC50 value against TTDS00250>
8.61978875828839

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.0500   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9042   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -1.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8208    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8 10  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11 13  3  0     0  0
 12  6  1  0     0  0
 13  3  1  0     0  0
 14 12  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  4  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 16  2  0     0  0
 22 18  1  0     0  0
  5  3  2  0     0  0
 14  7  1  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.16115090926274

><pIC50 value against TTDS00242>
6.73048705578208

$$$$

          11280715282D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.8792   -2.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8792   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 12 10  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30980391997149

><pIC50 value against TTDS00242>
8.56863623584101

$$$$

          11280714562D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    3.5292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12 24  1  0     0  0
 13  7  2  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19 21  2  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22  6  1  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 12  1  0     0  0
 28 12  1  0     0  0
 29  8  1  0     0  0
 30 22  2  0     0  0
 31 30  1  0     0  0
 32 16  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 29  2  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
  4  5  1  0     0  0
 16 31  2  0     0  0
 17 18  2  0     0  0
 32 36  2  0     0  0
 19 20  1  0     0  0
 37 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.09691001300806

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.0708    0.8125    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0625   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3833    0.4125    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3708   -0.3792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7458    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.3500    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    0.4833    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6542    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3542   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 31  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 19  1  0     0  0
 17 20  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22 25  1  0     0  0
 23 27  1  0     0  0
 24 18  2  0     0  0
 25 13  2  0     0  0
 26 12  1  0     0  0
 27 15  2  0     0  0
 28 14  1  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
 31 34  1  0     0  0
 32 18  1  0     0  0
 33 22  1  0     0  0
 34 30  1  0     0  0
  4  2  1  0     0  0
 11 24  1  0     0  0
 26 22  2  0     0  0
 28 23  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.93554201077308

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.7833   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.9375    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5000   -2.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2208   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3417   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -2.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14 23  1  0     0  0
 15  8  1  0     0  0
 16 22  1  0     0  0
 17 21  2  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 16  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 12  1  0     0  0
 27 13  2  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
  5  4  1  0     0  0
  9  8  1  0     0  0
 10 24  1  0     0  0
 20 17  1  0     0  0
 25 15  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 23  0     1  0            999 V2000
   -4.4609  -11.7680    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7481  -11.3548    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0320  -11.7644    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0317  -12.5918    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2447  -12.8473    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7463  -13.0098    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4595  -12.5955    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0738  -13.1456    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7404  -13.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9200  -13.8159    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2451  -11.5085    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7603  -12.1758    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9420  -12.0888    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6075  -11.3352    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0973  -10.6677    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9139  -10.7581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7653   -9.9114    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3516  -12.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4023  -10.0919    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5256  -12.8872    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  1     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.02918838912748

><pIC50 value against TTDS00242>
5.95860731484178

$$$$

          11280716002D 1   1.00000     0.00000     0

 70 78  0     1  0            999 V2000
   -0.9458   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625    3.2958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3250   -2.4917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5833   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -3.6000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4667    2.5583    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1708    2.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7500    2.5458    0.0000 C   0  0  2  0  0  0           0  0  0
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    1.1167    3.6708    0.0000 C   0  0  2  0  0  0           0  0  0
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    2.4792    4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
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  2 13  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
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  6  7  1  0     0  0
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  8 10  1  0     0  0
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 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 34  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19  2  1  0     0  0
 20 12  2  0     0  0
 16 21  1  6     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 24  5  1  0     0  0
 25 53  1  0     0  0
 26  4  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 21  3  0     0  0
  9 30  1  1     0  0
 31 24  1  0     0  0
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 33 49  1  0     0  0
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 18 48  1  6     0  0
 49 45  1  0     0  0
 16 50  1  1     0  0
  2 51  1  1     0  0
  3 52  1  1     0  0
 53 55  1  0     0  0
  7 54  1  1     0  0
 55 58  1  0     0  0
 56 33  1  0     0  0
 57 59  1  0     0  0
 58 61  1  0     0  0
 37 59  1  6     0  0
 60 37  1  0     0  0
 61 57  1  0     0  0
 43 62  1  6     0  0
  5 63  1  1     0  0
 11 64  1  6     0  0
 14 65  1  1     0  0
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 10 67  1  1     0  0
  8 68  1  6     0  0
 19 69  1  6     0  0
 43 70  1  1     0  0
 11  3  1  0     0  0
 12 31  1  0     0  0
 42 35  2  0     0  0
 16 36  1  0     0  0
 20 32  1  0     0  0
 14  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 27  1  1     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
8.05551732784983

$$$$

          11280715432D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.5792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458    1.3708    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6875    4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250    3.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8625   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -1.8417    0.0000 C   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
   -0.4625    4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1083    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 24  2  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21  6  2  0     0  0
 22 10  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 11  2  0     0  0
 28 11  1  0     0  0
 29 30  1  0     0  0
 30 13  2  0     0  0
 31 34  1  0     0  0
 32 22  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 29  1  0     0  0
 36 31  1  0     0  0
 37 10  1  0     0  0
 38 37  2  0     0  0
 39 38  1  0     0  0
 40 32  1  0     0  0
  4  3  1  0     0  0
 15 23  1  0     0  0
 29 12  2  0     0  0
 31 33  2  0     0  0
  8 16  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.90413354652146

><pIC50 value against TTDS00242>
9.56863623584101

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    2.7027  -19.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4146  -18.8622    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1300  -19.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1302  -20.0978    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9163  -20.3529    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4164  -20.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7041  -20.1014    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0905  -20.6510    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4235  -21.4044    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2429  -21.3204    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9159  -19.0158    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4001  -19.6822    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2174  -19.5953    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5516  -18.8426    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0623  -18.1760    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2467  -18.2662    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3940  -17.4206    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8083  -20.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7589  -17.6009    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6333  -20.3929    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0881  -16.8454    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9357  -17.6903    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9079  -16.7527    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0469  -19.6790    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8719  -19.6802    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
 19 21  1  0     0  0
 19 22  2  0     0  0
  9 10  2  0     0  0
 21 23  1  0     0  0
 10  6  1  0     0  0
 20 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.2839966563652

><pIC50 value against TTDS00242>
5.68193666503724

$$$$

  SciTegic05301215442D

 39 43  0  0  1  0            999 V2000
    0.8923    1.0902    0.0000 Cl  0  0
   -0.6068   -3.7023    0.0000 S   0  0
   -0.8617   -1.5828    0.0000 O   0  0
    3.0357   -2.6223    0.0000 O   0  0
   -4.3917   -1.6059    0.0000 O   0  0
   -6.0417   -0.1770    0.0000 O   0  0
   -6.0417   -1.6059    0.0000 O   0  0
    0.1778   -2.6223    0.0000 N   0  0
    0.8923   -3.8598    0.0000 N   0  0
    2.3213   -1.3848    0.0000 N   0  0
    0.8923   -2.2098    0.0000 C   0  0
    0.1778   -3.4473    0.0000 C   0  0
    1.6068   -2.6223    0.0000 C   0  0
   -0.6068   -2.3674    0.0000 C   0  0
   -1.0917   -3.0348    0.0000 C   0  0
    1.6068   -3.4473    0.0000 C   0  0
    0.8923   -1.3848    0.0000 C   0  0
    2.3213   -2.2098    0.0000 C   0  0
   -1.9167   -3.0348    0.0000 C   0  0
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    1.6068   -0.9723    0.0000 C   0  0
    2.3213   -3.8598    0.0000 C   0  0
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    0.8923    0.2652    0.0000 C   0  0
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   -4.8042   -0.8914    0.0000 C   0  0
   -5.6292   -0.8914    0.0000 C   0  0
  1 26  1  0
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 28 30  2  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 32 36  2  0
 33 34  2  0
 35 37  2  0
 36 37  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
    6.6999  -24.3333    0.0000 C   0  0
    6.6987  -25.1583    0.0000 C   0  0
    7.4115  -25.5700    0.0000 C   0  0
    7.4097  -23.9218    0.0000 C   0  0
    8.1230  -24.3297    0.0000 C   0  0
    8.1265  -25.1604    0.0000 C   0  0
    8.8435  -25.5705    0.0000 O   0  0
    9.5618  -25.1545    0.0000 C   0  0  2  0  0  0
   10.0796  -22.5222    0.0000 O   0  0
    9.5592  -24.3286    0.0000 C   0  0
    8.8367  -23.9091    0.0000 C   0  0
    8.7090  -23.0467    0.0000 C   0  0
    9.2580  -22.4611    0.0000 C   0  0
   10.5706  -23.1774    0.0000 C   0  0
   10.3380  -24.0107    0.0000 C   0  0
   10.9428  -24.6267    0.0000 C   0  0
   11.7803  -24.4107    0.0000 C   0  0
   12.0098  -23.5730    0.0000 C   0  0
   11.4034  -22.9606    0.0000 C   0  0
   12.8500  -23.3526    0.0000 O   0  0
   10.2751  -25.5642    0.0000 C   0  0
   10.2733  -26.3868    0.0000 C   0  0
   10.9858  -26.7964    0.0000 C   0  0
   11.6983  -26.3835    0.0000 C   0  0
   11.6938  -25.5566    0.0000 C   0  0
   10.9807  -25.1507    0.0000 C   0  0
   12.4121  -26.7922    0.0000 O   0  0
   13.1230  -26.3784    0.0000 C   0  0
   13.8369  -26.7871    0.0000 C   0  0
   14.5479  -26.3733    0.0000 N   0  0
    5.9860  -25.5690    0.0000 O   0  0
   15.2600  -26.7867    0.0000 C   0  0
   15.9688  -26.3764    0.0000 C   0  0
   15.9701  -25.5535    0.0000 S   0  0
   15.2564  -25.1425    0.0000 C   0  0
   14.5414  -25.5545    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
 30 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 30 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00250>
6.4089353929735

><pIC50 value against TTDS00242>
6.95467702121334

$$$$

          11280715442D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -0.2083   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7083   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.2518119729938

><pIC50 value against TTDS00242>
6.94309514866353

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1042   -0.3042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6083   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8250   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.5208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8167    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    0.5208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.9333    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  6  2  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
  7 17  1  6     0  0
 18 14  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
  3 21  1  6     0  0
  7 11  1  0     0  0
 13  8  1  0     0  0
 14 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.27572413039921

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

  SciTegic02011310432D

 38 42  0  0  0  0            999 V2000
   -0.0723   -1.1416    0.0000 C   0  0
   -0.0734   -1.9690    0.0000 C   0  0
    0.6414   -2.3819    0.0000 C   0  0
    1.3578   -1.9685    0.0000 C   0  0
    1.3550   -1.1380    0.0000 C   0  0
    0.6396   -0.7289    0.0000 C   0  0
   -0.7868   -0.7293    0.0000 O   0  0
   -1.5012   -1.1420    0.0000 C   0  0
    2.0679   -0.7228    0.0000 O   0  0
    2.0730   -2.3799    0.0000 C   0  0
    2.0742   -3.2049    0.0000 O   0  0
    2.7868   -1.9663    0.0000 C   0  0
    3.4985   -2.3781    0.0000 C   0  0
    4.2119   -1.9652    0.0000 C   0  0
    4.2110   -1.1393    0.0000 C   0  0
    3.4909   -0.7281    0.0000 C   0  0
    2.7805   -1.1434    0.0000 C   0  0
    4.9243   -0.7247    0.0000 O   0  0
    0.6412   -3.2069    0.0000 O   0  0
   -0.0734   -3.6192    0.0000 C   0  0  2  0  0  0
   -0.7866   -3.2081    0.0000 O   0  0
   -1.4990   -3.6169    0.0000 C   0  0  1  0  0  0
   -1.5035   -4.4423    0.0000 C   0  0  2  0  0  0
   -0.7893   -4.8572    0.0000 C   0  0  1  0  0  0
   -0.0706   -4.4467    0.0000 C   0  0  1  0  0  0
    0.6436   -4.8597    0.0000 O   0  0
   -0.7923   -5.6822    0.0000 O   0  0
   -2.2196   -4.8519    0.0000 O   0  0
   -2.2118   -3.2016    0.0000 C   0  0
   -2.2085   -2.3766    0.0000 O   0  0
    2.0648    0.1022    0.0000 C   0  0
    2.7777    0.5174    0.0000 C   0  0
    4.9219    0.1003    0.0000 C   0  0
    5.6352    0.5149    0.0000 C   0  0
    3.5997    0.5197    0.0000 C   0  0
    3.1845    1.2326    0.0000 O   0  0
    6.4582    0.5146    0.0000 C   0  0
    6.0436    1.2279    0.0000 O   0  0
  5  9  1  0
  3 19  1  0
  4  5  1  0
 20 19  1  1
 20 21  1  0
  4 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  6
 12 13  2  0
 24 27  1  1
  1  2  2  0
 23 28  1  6
 13 14  1  0
 22 29  1  1
  1  7  1  0
 29 30  1  0
 14 15  2  0
  9 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 18 33  1  0
  7  8  1  0
 33 34  1  0
 35 32  1  0
 36 35  1  0
 32 36  1  0
 16 17  2  0
 17 12  1  0
 37 34  1  0
 38 37  1  0
 34 38  1  0
 15 18  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.5579  -10.6701    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7330  -10.6701    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3226   -9.9579    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7330   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5579   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9683   -8.5293    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7933   -8.5293    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2037   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7933   -9.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9683   -9.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3226   -8.5293    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5579   -7.8170    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4976   -9.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0872  -10.6701    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2622  -10.6701    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1482   -9.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2622   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0872   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9670   -9.9579    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0287   -9.2415    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
  6 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 13 18  2  0     0  0
 16 19  1  0     0  0
  3 13  1  0     0  0
  8 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.86646109162978

><pIC50 value against TTDS00242>
5.01614828100853

$$$$

          11280715072D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11  8  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17  3  1  0     0  0
 18  3  1  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
  4  3  1  0     0  0
 12  7  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.85387196432176

><pIC50 value against TTDS00242>
5.50863830616573

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    0.2667    2.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6375    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -3.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2667    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    3.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -6.4542    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  5  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  1  1  0     0  0
 15 17  2  0     0  0
 16  3  1  0     0  0
 17  8  1  0     0  0
 18 21  2  0     0  0
 19 26  1  0     0  0
 20  6  1  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 14  1  0     0  0
 26 32  1  0     0  0
 27 20  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 34  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 35  1  0     0  0
 34 33  1  0     0  0
 35 25  1  0     0  0
 36 28  1  0     0  0
  3  4  1  0     0  0
  9 15  1  0     0  0
 22 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.85387196432176

><pIC50 value against TTDS00242>
8.85387196432176

$$$$

          11280714452D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.1875   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0625   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.74472749489669

><pIC50 value against TTDS00242>
5.74472749489669

$$$$

          11280714522D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    2.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  1     0  0
  2  8  1  1     0  0
  9 23  1  0     0  0
 10  1  2  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16 20  2  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19 11  2  0     0  0
 20 12  1  0     0  0
 21  5  2  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26  6  2  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29 21  1  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
  4  3  1  0     0  0
 32 26  1  0     0  0
 18 15  2  0     0  0
 16 19  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.29242982390206

><pIC50 value against TTDS00242>
6.74714696902011

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    3.7042    0.3458    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7000   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -0.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4250   -0.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -2.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2667   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  6     0  0
  9 20  1  0     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
  2  4  1  0     0  0
 16 11  1  0     0  0
 29 30  1  0     0  0
 18 15  1  0     0  0
 31 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.65757731917779

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
   -4.2492   -5.9919    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5363   -5.5785    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8199   -5.9883    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8196   -6.8159    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0324   -7.0715    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5345   -7.2339    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2478   -6.8196    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8623   -7.3699    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5288   -8.1245    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7082   -8.0403    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0328   -5.7323    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5479   -6.3998    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7294   -6.3128    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3949   -5.5590    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8848   -4.8913    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7015   -4.9817    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5527   -4.1348    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1391   -7.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1901   -4.3154    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7247   -3.5634    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8599   -4.7991    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5389   -3.8139    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 19 20  1  0     0  0
  7  8  1  0     0  0
 19 21  1  0     0  0
  8  9  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
5.83032556594119

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -0.7899   -9.7425    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7899  -10.5624    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2183  -10.5624    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4853  -10.9571    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9324  -10.9571    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0004   -9.4870    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4853   -9.3257    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2183   -9.7425    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0004  -10.8106    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4656  -10.1561    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4853  -11.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9324  -11.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2183  -12.2012    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7899   -8.8974    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9324  -10.1414    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6393  -10.5624    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6393  -12.2012    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3566  -10.9571    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3566  -11.7875    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.0707  -12.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0452   -8.7959    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6488   -9.7272    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3818  -10.1050    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.08092190762393

><pIC50 value against TTDS00242>
5.17457388223218

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
 10  3  2  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15 13  2  0     0  0
 16 18  2  0     0  0
 17  8  1  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  2  5  2  0     0  0
 16 10  1  0     0  0
 11  8  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.67571754470231

><pIC50 value against TTDS00242>
5.74112337062787

$$$$

  SciTegic01161211242D

 61 65  0  0  0  0            999 V2000
    8.5992    2.1438    0.0000 C   0  0
   12.2120    7.3963    0.0000 C   0  0
   12.0472   13.7692    0.0000 C   0  0
    8.6164    0.6439    0.0000 N   0  0
   13.1075    6.1929    0.0000 N   0  0
   13.4790   13.3220    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    9.7994    3.0407    0.0000 C   0  0
   12.6557    8.8273    0.0000 C   0  0
   10.8255    5.4296    0.0000 C   0  0
   12.0816   11.3631    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0
    7.1675    2.5910    0.0000 C   0  0
   10.7908    6.9165    0.0000 C   0  0
   11.1795   12.5456    0.0000 C   0  0
    1.7138   -1.2033    0.0000 O   0  0
    4.0872    0.0382    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    7.1952    0.1641    0.0000 C   0  0
   12.2398    4.9694    0.0000 C   0  0
   13.4962   11.8221    0.0000 C   0  0
   -4.9153    0.7255    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   11.6371    9.9296    0.0000 N   0  0
    9.6233    4.5312    0.0000 N   0  0
   11.5650   15.1877    0.0000 C   0  0
    4.8208    1.3475    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -3.6217    1.4865    0.0000 N   0  0
    7.6550   18.6157    0.0000 C   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   13.8260    9.0923    0.0000 O   0  0
   10.9019    2.5671    0.0000 O   0  0
    6.4781   18.8500    0.0000 N   0  0
   -8.8299    2.9467    0.0000 C   0  0
    4.7008   -0.9930    0.0000 O   0  0
   -4.9050   -0.4745    0.0000 O   0  0
    8.1380   17.1948    0.0000 C   0  0
  -10.1363    3.6856    0.0000 N   0  0
   12.3561   16.0900    0.0000 O   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   10.0930   15.4807    0.0000 N   0  0
   -7.5156    0.7056    0.0000 C   0  0
   -6.2319    2.9644    0.0000 C   0  0
   -7.5360    3.7055    0.0000 C   0  0
   -8.8197    1.4467    0.0000 C   0  0
    8.4461   19.5180    0.0000 N   0  0
    9.6100   16.9017    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    9.5952   -0.0504    0.0000 C   0  0
   14.4417   14.0385    0.0000 C   0  0
   14.3074    6.2066    0.0000 C   0  0
   17.1830    9.1155    0.0000 Cl  0  0
  -11.4721    7.1236    0.0000 Cl  0  0
  -13.7704    3.0548    0.0000 Cl  0  0
  -11.4298    2.9245    0.0000 C   0  0
  -10.1522    5.1863    0.0000 C   0  0
  -12.7361    3.6633    0.0000 C   0  0
  -11.4594    5.9237    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  1  8  1  0
  2  9  1  0
  1 13  2  0
 12 13  1  0
  2 14  2  0
 10 14  1  0
  3 15  2  0
 11 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  2  0
  4 19  1  0
 12 19  2  0
  5 20  1  0
 10 20  2  0
  6 21  1  0
 11 21  2  0
 18 23  1  0
  9 24  1  0
 11 24  1  0
  8 25  1  0
 10 25  1  0
  3 26  1  0
 12 27  1  0
 17 27  1  0
 16 28  1  0
 23 28  2  0
 22 29  1  0
 22 31  1  0
 23 32  1  0
 29 33  1  0
 32 33  2  0
  9 34  2  0
  8 35  2  0
 30 36  2  0
 17 38  2  0
 22 39  2  0
 30 40  1  0
 37 41  1  0
 26 42  2  0
 28 43  1  0
 26 44  1  0
 31 45  2  0
 31 46  1  0
 37 47  1  0
 46 47  2  0
 37 48  2  0
 45 48  1  0
 30 49  1  0
 40 50  1  0
 44 50  1  0
 33 51  1  0
 43 51  2  0
  4 52  1  0
  6 53  1  0
  5 54  1  0
 41 58  1  0
 41 59  1  0
 57 60  1  0
 58 60  1  0
 56 61  1  0
 59 61  1  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.5000   -1.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    3.9083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    2.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5000    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    3.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7 22  1  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13 17  1  0     0  0
 14 13  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23  8  2  0     0  0
 24 12  1  0     0  0
 25  9  1  0     0  0
 26 23  1  0     0  0
 27  4  2  0     0  0
 28 24  1  0     0  0
 29  7  1  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
  5  3  1  0     0  0
 31 23  1  0     0  0
 13 18  2  0     0  0
 24 25  2  0     0  0
  7 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.82390874094432

><pIC50 value against TTDS00242>
6.82390874094432

$$$$

          11280715132D 1   1.00000     0.00000     0

 24 26  0     1  0            999 V2000
    3.1667   -1.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6000   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1792   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -1.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  3  9  1  1     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19  8  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
  5  6  1  0     0  0
 22 20  2  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.05060999335509

><pIC50 value against TTDS00242>
7.27083521030723

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -1.6957   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    1.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
 13  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.22621355501881

><pIC50 value against TTDS00242>
8.01322826573375

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    6.1250   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -6.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8 16  1  0     0  0
  9 10  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 23  1  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  2  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 19  2  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 11  9  2  0     0  0
 25 29  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.15490195998574

><pIC50 value against TTDS00242>
8.15490195998574

$$$$

          11280714462D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    7.2542   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000  -10.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542  -11.6375    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  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 32  1  0     0  0
 26 33  1  0     0  0
 27 26  1  0     0  0
 28 34  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 29  1  0     0  0
 34 23  1  0     0  0
 35 21  1  0     0  0
 36 22  1  0     0  0
 37 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.02227639471115

><pIC50 value against TTDS00242>
5.02227639471115

$$$$

          11280716012D 1   1.00000     0.00000     0

 70 78  0     1  0            999 V2000
    0.1167   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    2.1083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6542    3.2333    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4167   -2.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5333   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    2.4833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667   -3.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6417    2.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3333    1.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1167   -2.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0208    2.1000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4167   -3.1875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5458   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    3.6208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.3458    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292   -2.2000    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6708    3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    3.4583    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    0.9833    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.3458    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4000   -1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6333    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5083   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000    4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2875    1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.0500    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7917   -3.8417    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.3333    0.5875    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6833    1.7250    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.0208    2.8833    0.0000 H   0  0  0  0  0  0           0  0  0
    0.6375    1.7208    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1167    3.6583    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3875    5.0292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  4 15  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 22  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 18  1  0     0  0
 15 10  1  0     0  0
 16 19  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  9  1  0     0  0
 20  3  1  0     0  0
 21 13  2  0     0  0
 22 58  1  1     0  0
 17 23  1  6     0  0
 24  8  1  0     0  0
 25 39  1  0     0  0
 26  7  1  0     0  0
 27  5  1  0     0  0
 28 24  1  0     0  0
 29 12  1  0     0  0
 30 23  3  0     0  0
 10 31  1  1     0  0
 32 26  1  0     0  0
 33 48  1  0     0  0
 34 51  1  0     0  0
 35 43  2  0     0  0
 36 29  1  0     0  0
 37 22  1  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 40 34  2  0     0  0
 41 31  1  0     0  0
 42 31  2  0     0  0
 43 42  1  0     0  0
 44 41  2  0     0  0
 45 20  1  0     0  0
 46 33  2  0     0  0
 47 45  1  0     0  0
 48 27  1  0     0  0
 14 49  1  6     0  0
 16 50  1  6     0  0
 51 47  1  0     0  0
 17 52  1  1     0  0
  2 53  1  1     0  0
  3 54  1  1     0  0
  4 55  1  1     0  0
 56 34  1  0     0  0
 37 57  1  6     0  0
 58 59  1  0     0  0
 59 60  1  0     0  0
 60 38  1  0     0  0
 61 38  1  0     0  0
 45 62  1  6     0  0
  7 63  1  1     0  0
 12 64  1  6     0  0
  9 65  1  1     0  0
  6 66  1  6     0  0
 11 67  1  1     0  0
  8 68  1  6     0  0
 20 69  1  6     0  0
 45 70  1  1     0  0
 12  4  1  0     0  0
 13 32  1  0     0  0
 44 35  1  0     0  0
 17 36  1  0     0  0
 21 33  1  0     0  0
  2 25  1  0     0  0
  6 11  1  0     0  0
 14  3  1  0     0  0
 20 28  1  1     0  0
M  END

><pIC50 value against TTDS00250>
7.31875876262441

><pIC50 value against TTDS00242>
7.33724216831843

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   -3.6224   -0.4677    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8688   -0.1340    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2024   -0.6131    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2870   -1.4364    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5315   -1.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0402   -1.7810    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7094   -1.2913    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1255   -2.5626    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2995   -2.5657    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3914   -0.4402    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9763   -1.1576    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1531   -1.1561    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2566   -0.4426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1605    0.2734    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9855    0.2678    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2513    0.9923    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6407   -1.9098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8183   -3.2344    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4009    0.9791    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9925    1.6946    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1244   -2.5766    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7888   -3.3289    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2725   -3.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3765   -1.7767    0.0000 N   0  0  0  0  0  0           0  0  0
  5 11  1  0     0  0
 10  3  1  0     0  0
  6  7  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  6     0  0
  9 18  1  0     0  0
  1  7  2  0     0  0
 15 19  1  0     0  0
  6  4  2  0     0  0
 19 20  1  0     0  0
  3  2  2  0     0  0
 17 21  1  0     0  0
  2  1  1  0     0  0
 21 22  1  0     0  0
  3  4  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
  7 24  1  0     0  0
 24  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  24
M  SBL   1  2  26  27
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
9.52287874528034

><pIC50 value against TTDS00242>
7.63827216398241

$$$$

          11280715502D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   10.1538   -5.8499    0.0000 C   0  0  1  0  0  0           0  0  0
   10.1539   -6.6740    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7243   -6.6738    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4373   -7.0870    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0078   -7.0868    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9397   -5.5953    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4407   -5.4367    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9388   -6.9312    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4263   -6.2616    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4374   -7.9110    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0079   -7.9108    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7209   -8.3240    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0981   -5.0251    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0078   -6.2627    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2948   -6.6736    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2913   -8.3238    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5784   -7.9106    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8618   -8.3236    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7395   -4.7928    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5783   -7.0866    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7243   -5.8498    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2947   -5.8496    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6878   -5.2465    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4357   -4.8977    0.0000 C   0  0  0  0  0  0           0  0  0
  3 21  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 14  1  1     0  0
  5 15  1  0     0  0
  6  9  1  0     0  0
 21  7  1  0     0  0
  9  8  1  0     0  0
 12 10  1  0     0  0
 16 11  1  0     0  0
 12 11  2  0     0  0
 20 15  1  0     0  0
 17 16  1  0     0  0
 17 20  1  0     0  0
 17 18  1  1     0  0
  2  1  1  0     0  0
  6 19  1  1     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
  1 13  1  1     0  0
 14 22  2  0     0  0
  4  2  1  0     0  0
  6 23  1  6     0  0
  2  8  1  0     0  0
 23 24  3  0     0  0
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
8

$$$$

  SciTegic02161214032D

 27 29  0  0  0  0            999 V2000
   -4.5337    0.9359    0.0000 S   0  0
   -5.0186    0.1744    0.0000 O   0  0
   -3.2962    0.2214    0.0000 N   0  0
   -3.2962    1.6504    0.0000 N   0  0
   -0.8212   -1.2075    0.0000 N   0  0
   -3.7087    0.9359    0.0000 C   0  0
   -3.7087    2.3648    0.0000 C   0  0
   -3.7087   -0.4930    0.0000 C   0  0
   -4.5337   -0.4930    0.0000 C   0  0
   -4.5337    2.3648    0.0000 C   0  0
   -2.4712    0.2214    0.0000 C   0  0
   -3.2962    3.0793    0.0000 C   0  0
   -5.0186   -1.1605    0.0000 C   0  0
   -4.9462    3.0793    0.0000 C   0  0
   -2.0587   -0.4930    0.0000 C   0  0
   -1.2337   -0.4930    0.0000 C   0  0
   -3.7087    3.7938    0.0000 C   0  0
   -5.8032   -0.0805    0.0000 C   0  0
   -5.8032   -0.9055    0.0000 C   0  0
   -4.5337    3.7938    0.0000 C   0  0
    0.0038   -1.2075    0.0000 C   0  0
   -1.2337   -1.9220    0.0000 C   0  0
    0.0038   -2.6365    0.0000 C   0  0
   -4.9462    1.6504    0.0000 C   0  0
    0.4163   -1.9220    0.0000 C   0  0
   -0.8212   -2.6365    0.0000 C   0  0
    0.4163   -3.3509    0.0000 C   0  0
  1  6  1  0
  2  9  1  0
  2 18  1  0
  3  6  1  0
  3  8  1  0
  3 11  1  0
  4  6  2  3
  4  7  1  0
  5 16  1  0
  5 21  1  0
  5 22  1  0
  7 10  1  0
  7 12  2  0
  8  9  1  0
  9 13  2  0
 10 14  2  0
 10 24  1  0
 11 15  1  0
 12 17  1  0
 13 19  1  0
 14 20  1  0
 15 16  1  0
 17 20  2  0
 18 19  2  0
 21 25  1  0
 22 26  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715002D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.5417    0.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5417    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8375   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    2.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2542    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7500    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9 22  1  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 17  2  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26  9  1  0     0  0
 27 13  1  0     0  0
 28 13  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 31  2  0     0  0
 34 29  1  0     0  0
  5 11  1  0     0  0
 12 16  1  0     0  0
 20 18  1  0     0  0
 32 33  1  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.42021640338319

><pIC50 value against TTDS00242>
7.53760200210104

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
   13.4341   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4330   -2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1482   -2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8621   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8669   -2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6548   -2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369   -2.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6463   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0543   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8808   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0423    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6378   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8719    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2848   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1078   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5190    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1011    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2794    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7179   -2.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8632    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 14  2  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.61978875828839

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.9458    0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9333   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583    0.3625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2458   -0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3083    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3083   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6625    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    1.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 25  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19 24  1  0     0  0
 20 17  2  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 16  2  0     0  0
 25 30  1  0     0  0
 26  7  1  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 11 33  1  6     0  0
 34 11  1  0     0  0
  4  2  1  0     0  0
 12 20  1  0     0  0
 22 18  2  0     0  0
 23 19  2  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.09151498112135

><pIC50 value against TTDS00242>
8.4089353929735

$$$$

          11280715102D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.2917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0042    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 22  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15 18  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26  9  1  0     0  0
 27  8  1  0     0  0
 28  8  2  0     0  0
 29 14  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 33  2  0     0  0
  4  2  2  0     0  0
 32 35  1  0     0  0
 19 16  2  0     0  0
 17 15  2  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.36653154442041

><pIC50 value against TTDS00242>
8.42021640338319

$$$$

  CDK    9/16/09,9:42

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.6501  -19.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512  -20.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359  -21.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377  -19.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214  -19.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171  -20.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284  -20.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453  -20.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354  -19.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237  -20.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268  -20.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059  -19.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175  -19.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170  -21.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067  -21.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650  -21.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522  -20.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.30102999566398

><pIC50 value against TTDS00242>
6.04479346245806

$$$$

  SciTegic01161211212D

 37 42  0  0  0  0            999 V2000
   17.2663  -11.8058    0.0000 C   0  0
   17.2651  -12.6317    0.0000 C   0  0
   17.9788  -13.0439    0.0000 C   0  0
   17.9770  -11.3936    0.0000 C   0  0
   18.6911  -11.8021    0.0000 C   0  0
   18.6946  -12.6338    0.0000 C   0  0
   19.4126  -13.0444    0.0000 O   0  0
   20.1318  -12.6279    0.0000 C   0  0  2  0  0  0
   20.6502   -9.9922    0.0000 O   0  0
   20.1292  -11.8010    0.0000 C   0  0
   19.4058  -11.3809    0.0000 C   0  0
   19.2779  -10.5175    0.0000 C   0  0
   19.8276   -9.9311    0.0000 C   0  0
   21.1419  -10.6482    0.0000 C   0  0
   20.9090  -11.4827    0.0000 C   0  0
   21.5145  -12.0996    0.0000 C   0  0
   22.3532  -11.8832    0.0000 C   0  0
   22.5830  -11.0445    0.0000 C   0  0
   21.9758  -10.4312    0.0000 C   0  0
   20.8460  -13.0381    0.0000 C   0  0
   20.8442  -13.8618    0.0000 C   0  0
   21.5577  -14.2719    0.0000 C   0  0
   22.2710  -13.8585    0.0000 C   0  0
   22.2665  -13.0306    0.0000 C   0  0
   21.5526  -12.6241    0.0000 C   0  0
   22.9857  -14.2678    0.0000 O   0  0
   23.6976  -13.8534    0.0000 C   0  0
   24.4124  -14.2628    0.0000 C   0  0
   25.1242  -13.8483    0.0000 N   0  0
   16.5515  -13.0430    0.0000 O   0  0
   25.8373  -14.2624    0.0000 C   0  0
   26.5470  -13.8514    0.0000 C   0  0
   26.5483  -13.0275    0.0000 C   0  0
   25.8337  -12.6159    0.0000 C   0  0
   25.1178  -13.0285    0.0000 C   0  0
   23.4242  -10.8239    0.0000 O   0  0
   23.6537   -9.9850    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  6
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
 29 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 29 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
 18 36  1  0
 16 17  2  0
 36 37  1  0
M  END

><pIC50 value against TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
8.3767507096021

$$$$

          11280715472D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    0.1292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 14  2  0     0  0
 17 15  2  0     0  0
  6  4  1  0     0  0
 10 12  2  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61083391563547

><pIC50 value against TTDS00242>
6.19517932127884

$$$$

  SciTegic10041218082D

 29 32  0  0  1  0            999 V2000
    9.8038   -5.0617    0.0000 C   0  0  1  0  0  0
    9.8050   -5.8962    0.0000 C   0  0  2  0  0  0
    9.0846   -6.3060    0.0000 C   0  0  1  0  0  0
    8.3574   -5.8926    0.0000 C   0  0  1  0  0  0
    7.6541   -6.3080    0.0000 C   0  0
   10.5981   -4.8051    0.0000 C   0  0  1  0  0  0
    7.6552   -7.1368    0.0000 C   0  0
    9.0879   -4.6483    0.0000 C   0  0
    8.3562   -5.0638    0.0000 C   0  0
   10.5887   -6.1505    0.0000 C   0  0
    9.0858   -7.1347    0.0000 C   0  0
    6.9439   -5.9003    0.0000 C   0  0
   12.6427   -5.5004    0.0000 C   0  0
   11.8253   -5.5129    0.0000 N   0  0
    8.3598   -7.5502    0.0000 C   0  0
   11.0817   -5.4856    0.0000 C   0  0
    6.9463   -7.5465    0.0000 C   0  0
   11.4156   -4.8039    0.0000 C   0  0
   13.0391   -4.7959    0.0000 O   0  0
    6.2417   -7.1388    0.0000 C   0  0
   10.8582   -4.0327    0.0000 O   0  0
    6.2406   -6.3100    0.0000 C   0  0
    9.7969   -4.2443    0.0000 C   0  0
   13.8756   -6.1969    0.0000 Br  0  0
    5.5271   -7.5486    0.0000 O   0  0
   13.0582   -6.2094    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  2  1  0
  4  9  1  0
  5  4  1  0
  6  1  1  0
  7  5  2  0
  8  1  1  0
  9  8  1  0
 10  2  1  0
 11  3  1  0
 12  5  1  0
 13 14  1  0
 14 18  1  0
 15 11  1  0
 16  6  1  0
 17  7  1  0
  6 18  1  6
 19 13  2  0
 20 22  1  0
 21  6  1  0
 22 12  2  0
  1 23  1  1
 24 26  1  0
 25 20  1  0
 26 13  1  0
 10 16  1  0
  3  4  1  0
  7 15  1  0
 17 20  2  0
  4 27  1  6
  3 28  1  1
  2 29  1  6
M  END

><pIC50 value against TTDS00250>
5.01322826573375

><pIC50 value against TTDS00242>
5.01322826573375

$$$$

  CDK    9/16/09,9:47

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.0642  -15.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642  -16.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7767  -16.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7767  -15.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890  -15.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855  -16.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1946  -16.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9118  -16.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016  -15.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9115  -15.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9284  -14.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2070  -14.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -14.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6292  -15.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082  -15.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8987  -14.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4227  -14.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3500  -16.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4816  -14.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6328  -13.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6863  -13.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4955  -13.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1407  -12.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9032  -14.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1945  -16.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6245  -16.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1900  -17.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2461  -14.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6624  -14.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4878  -14.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2532  -15.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2 18  2  0  0  0  0 
  8 10  1  0  0  0  0 
  5 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
 13 20  1  1  0  0  0 
  3  6  2  0  0  0  0 
 17 21  1  1  0  0  0 
  5  4  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
 10 24  1  1  0  0  0 
  9 12  1  0  0  0  0 
  9 25  1  6  0  0  0 
 10 14  1  0  0  0  0 
 14 26  1  6  0  0  0 
 13 11  1  0  0  0  0 
  7 27  1  6  0  0  0 
 11 12  1  0  0  0  0 
 17 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  4  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.03432802877989

><pIC50 value against TTDS00242>
6.03432802877989

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    0.4332   -5.2168    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4318   -6.0431    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1438   -6.4554    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1418   -4.8047    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8588   -5.2128    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8594   -6.0385    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6449   -6.2932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6439   -4.9572    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1286   -5.6304    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9494   -5.5479    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2920   -4.7930    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8074   -4.1198    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9801   -4.2013    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1465   -3.3691    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2820   -6.4539    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5328   -6.3380    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1192   -7.0413    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5227   -7.7484    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3385   -7.7525    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7490   -7.0438    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3432   -6.3396    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4979   -3.5335    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0177   -2.8692    0.0000 N   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  2  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  5  6  1  0     0  0
 13 22  1  0     0  0
 22 23  3  0     0  0
M  END

><pIC50 value against TTDS00250>
7.49485002168009

><pIC50 value against TTDS00242>
6.05551732784983

$$$$

          11280715392D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.6792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.4917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1083   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9708   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    2.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 29  1  0     0  0
 14  6  2  0     0  0
 15 11  1  0     0  0
 16  7  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 25  2  0     0  0
 23 26  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 21  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
  3  4  1  0     0  0
 23 27  2  0     0  0
  8  9  1  0     0  0
 22 24  1  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280716012D 1   1.00000     0.00000     0

 75 83  0     1  0            999 V2000
   -1.3208   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    2.7958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0500   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0083   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -3.8167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4208    2.0083    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1125    1.6083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542    1.9958    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667    3.2958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3208   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2667    1.5958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0500   -3.4167    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0083   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    3.2083    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1250    0.8083    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6458   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4208    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.8083    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7292    3.0250    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7000   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8083    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292    3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8083    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    3.9000    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0833   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042    3.9083    0.0000 N   0  0  0  0  0  0           0  0  0
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   -3.3833   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    3.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8250    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.8083    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1250    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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  2 14  1  0     0  0
  3 16  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 26  1  0     0  0
  8 11  1  0     0  0
  9 31  1  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 38  1  0     0  0
 16 10  1  0     0  0
 17  3  1  0     0  0
 18  6  1  0     0  0
 19 23  1  0     0  0
 20  2  1  0     0  0
 21 13  2  0     0  0
 17 22  1  6     0  0
 23 15  1  0     0  0
 24  8  1  0     0  0
 25  5  1  0     0  0
 26 60  1  0     0  0
 27  4  1  0     0  0
 28 24  1  0     0  0
 29 12  1  0     0  0
 30 22  3  0     0  0
 31 57  1  0     0  0
 10 32  1  1     0  0
 33  9  2  0     0  0
 34  9  2  0     0  0
 35 25  1  0     0  0
 36 55  1  0     0  0
 37 52  1  0     0  0
 38 61  1  0     0  0
 39 46  1  0     0  0
 40 29  1  0     0  0
 41 39  1  0     0  0
 42  9  1  0     0  0
 43 36  2  0     0  0
 44 32  2  0     0  0
 45 32  1  0     0  0
 46 45  2  0     0  0
 47 44  1  0     0  0
 48 20  1  0     0  0
 49 37  2  0     0  0
 50 36  1  0     0  0
 51 48  1  0     0  0
 52 27  1  0     0  0
 14 53  1  6     0  0
 19 54  1  6     0  0
 55 51  1  0     0  0
 17 56  1  1     0  0
 57 50  1  0     0  0
  2 58  1  1     0  0
  3 59  1  1     0  0
 60 61  1  0     0  0
 61 63  1  0     0  0
  7 62  1  1     0  0
 63 64  1  0     0  0
 64 65  1  0     0  0
 65 41  1  0     0  0
 66 41  1  0     0  0
 48 67  1  6     0  0
  5 68  1  1     0  0
 12 69  1  6     0  0
 15 70  1  1     0  0
  6 71  1  6     0  0
 11 72  1  1     0  0
  8 73  1  6     0  0
 20 74  1  6     0  0
 48 75  1  1     0  0
 12  3  1  0     0  0
 13 35  1  0     0  0
 47 39  2  0     0  0
 17 40  1  0     0  0
 21 37  1  0     0  0
 15  7  1  0     0  0
 19 11  1  0     0  0
  8  2  1  0     0  0
 20 28  1  1     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
8

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
   -0.5445   -2.1657    0.0000 C   0  0  2  0  0  0
   -0.5445   -2.9930    0.0000 C   0  0  2  0  0  0
   -1.2596   -3.4087    0.0000 C   0  0  1  0  0  0
   -1.9746   -2.9930    0.0000 C   0  0  1  0  0  0
   -2.6895   -3.4087    0.0000 C   0  0
   -2.6895   -4.2359    0.0000 C   0  0
   -1.2596   -1.7542    0.0000 C   0  0
   -1.9746   -2.1657    0.0000 C   0  0
   -1.2596   -4.2359    0.0000 C   0  0
    0.2452   -3.2424    0.0000 C   0  0
   -3.4003   -2.9930    0.0000 C   0  0
    0.2452   -1.9122    0.0000 C   0  0  2  0  0  0
   -1.9746   -4.6474    0.0000 C   0  0
   -3.4003   -4.6474    0.0000 C   0  0
    0.7358   -2.5815    0.0000 C   0  0
   -4.1196   -4.2359    0.0000 C   0  0
   -4.1196   -3.4087    0.0000 C   0  0
   -0.5445   -1.3386    0.0000 C   0  0
   -4.8429   -4.6474    0.0000 O   0  0
   -1.9746   -3.8203    0.0000 H   0  0
   -1.2596   -2.5815    0.0000 H   0  0
   -0.5445   -3.8203    0.0000 H   0  0
    0.2411   -1.0892    0.0000 O   0  0
    0.9561   -1.4965    0.0000 C   0  0
    1.6711   -1.9072    0.0000 C   0  0
    2.3814   -1.4922    0.0000 C   0  0
    0.9495   -0.6776    0.0000 C   0  0
    1.6568   -0.2603    0.0000 C   0  0
    2.3729   -0.6672    0.0000 C   0  0
    2.9813   -0.1119    0.0000 C   0  0
    2.6411    0.6383    0.0000 C   0  0
    1.8226    0.5465    0.0000 C   0  0
    3.3505    1.0558    0.0000 C   0  0
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    3.3436    1.8789    0.0000 O   0  0
    4.0528    2.2964    0.0000 C   0  0
    4.0458    3.1195    0.0000 C   0  0
    2.2240    1.3551    0.0000 C   0  0
    2.6330    2.0694    0.0000 O   0  0
    2.2191    2.7808    0.0000 C   0  0
    2.6281    3.4887    0.0000 C   0  0
    1.4009    1.3523    0.0000 O   0  0
  3 21  1  1
  2 22  1  6
 10 15  1  0
  3  4  1  0
  6 13  1  0
 14 16  2  0
 12 23  1  1
  2  1  1  0
 12 24  1  0
  3  2  1  0
 24 25  2  0
  4  8  1  0
 25 26  1  0
 26 29  2  0
  5  4  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
  6  5  2  0
  7  1  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 11  5  1  0
 31 33  1  0
 12  1  1  0
 33 34  2  0
 13  9  1  0
 33 35  1  0
 14  6  1  0
 35 36  1  0
 15 12  1  0
 36 37  1  0
 16 17  1  0
 31 38  1  0
 17 11  2  0
 38 39  1  0
  1 18  1  1
 39 40  1  0
 19 16  1  0
 40 41  1  0
  4 20  1  6
 38 42  2  0
M  END

><pIC50 value against TTDS00250>
6.7594507517174

><pIC50 value against TTDS00242>
6.308

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   11.4575    0.0071    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4575   -0.8142    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0341   -0.8096    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7519   -1.2232    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3217   -1.2202    0.0000 C   0  0  1  0  0  0           0  0  0
   12.2468    0.2624    0.0000 C   0  0  2  0  0  0           0  0  0
   10.7502    0.4279    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0341    0.0153    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2437   -1.0727    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7299   -0.4061    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7519   -2.0456    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3217   -2.0400    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0321   -2.4603    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5510    0.8256    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3217   -0.3879    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5965   -0.8040    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6063   -2.4522    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8939   -2.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1734   -2.4593    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4978    1.0440    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6050    0.0275    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8863   -0.3865    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8839   -1.2171    0.0000 C   0  0  0  0  0  0           0  0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 23 16  1  0     0  0
 18 17  1  0     0  0
 18 23  1  0     0  0
 18 19  1  1     0  0
  2  1  1  0     0  0
  6 20  1  1     0  0
  1  6  1  0     0  0
 15 21  1  0     0  0
  1  7  1  0     0  0
 21 22  1  0     0  0
  1 14  1  1     0  0
M  END

><pIC50 value against TTDS00250>
6.87942606879415

><pIC50 value against TTDS00242>
5.28777133038047

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    1.8500   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0292   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10 15  1  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  6  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 22 24  2  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
  4  3  1  0     0  0
 22 23  1  0     0  0
 16 10  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.33724216831843

><pIC50 value against TTDS00242>
8.3767507096021

$$$$

          11280715442D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
   -2.4708    0.7333    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4583   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833    0.3333    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7708   -0.4625    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1458    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1458   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -0.4292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8333    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8333   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9417    1.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  5  1  0     0  0
  8 32  1  0     0  0
  9  5  2  0     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
  3 12  1  6     0  0
  4 13  1  6     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 12  1  0     0  0
 23  9  1  0     0  0
 24 28  1  0     0  0
 25 29  2  0     0  0
 26 23  2  0     0  0
 27 19  1  0     0  0
 28 22  2  0     0  0
 29 21  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 35  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 31  1  0     0  0
 36 14  1  0     0  0
 37 15  1  0     0  0
  4  2  1  0     0  0
 16 26  1  0     0  0
 27 24  2  0     0  0
 30 25  1  0     0  0
 10  6  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.57348873863543

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

  SciTegic01161211212D

 18 20  0  0  0  0            999 V2000
   10.2078   -8.6971    0.0000 C   0  0
   10.2066   -9.5242    0.0000 C   0  0
   10.9211   -9.9369    0.0000 C   0  0
   10.9193   -8.2845    0.0000 C   0  0
   11.6345   -8.6934    0.0000 C   0  0
   11.6333   -9.5217    0.0000 C   0  0
   12.3460   -9.9345    0.0000 C   0  0
   13.0645   -9.5237    0.0000 C   0  0
   13.0656   -8.6954    0.0000 C   0  0
   12.3483   -8.2781    0.0000 O   0  0
   13.7809   -8.2849    0.0000 O   0  0
   13.7774   -9.9342    0.0000 C   0  0
   13.7738  -10.7601    0.0000 C   0  0
   14.4859  -11.1743    0.0000 C   0  0
   15.2023  -10.7639    0.0000 C   0  0
   15.2020   -9.9349    0.0000 C   0  0
   14.4891   -9.5244    0.0000 C   0  0
   15.9160  -11.1773    0.0000 O   0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  9 11  2  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  4  1  1  0
 16 17  2  0
 17 12  1  0
  8 12  1  0
  5 10  1  0
 15 18  1  0
M  END

><pIC50 value against TTDS00250>
6.04866248120408

><pIC50 value against TTDS00242>
5.3840499483436

$$$$

  SciTegic10191216002D

 19 21  0  0  0  0            999 V2000
    3.7774   -6.7619    0.0000 C   0  0
    3.7762   -7.5881    0.0000 C   0  0
    4.4878   -8.0002    0.0000 C   0  0
    4.4858   -6.3498    0.0000 C   0  0
    5.1981   -6.7580    0.0000 C   0  0
    5.2014   -7.5852    0.0000 C   0  0
    5.9111   -7.9975    0.0000 N   0  0
    6.6270   -7.5875    0.0000 C   0  0
    6.6283   -6.7602    0.0000 C   0  0
    5.9137   -6.3428    0.0000 C   0  0
    7.3432   -6.3536    0.0000 C   0  0
    8.0537   -6.7691    0.0000 C   0  0
    8.7702   -6.3599    0.0000 C   0  0
    8.7683   -5.5356    0.0000 C   0  0
    8.0525   -5.1220    0.0000 C   0  0
    7.3440   -5.5338    0.0000 C   0  0
    9.4847   -5.1246    0.0000 O   0  0
    3.0600   -7.9992    0.0000 O   0  0
    5.9065   -8.8207    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  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
  9 11  1  0
  4  1  1  0
 14 17  1  0
  5 10  1  0
  2 18  1  0
  6  7  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00250>
6.65757731917779

><pIC50 value against TTDS00242>
5.53017798402184

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.0723   -7.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -8.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -9.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -7.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -7.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -8.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -9.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -7.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -8.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -9.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -9.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -8.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -7.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -7.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -7.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -8.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584  -10.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727  -10.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
6.27002571430044

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 15  1  0     0  0
  9  8  3  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 28  1  0     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 15 20  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 24  2  0     0  0
 22 26  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 21  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
 15 13  1  0     0  0
 23 21  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    0.8875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    3.6875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 10  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
 13 20  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  3  1  0     0  0
 18 17  2  0     0  0
 19 18  1  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 32  1  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 29  1  0     0  0
 29 33  1  0     0  0
 30 28  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 22  1  0     0  0
 34 26  1  0     0  0
  8 19  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.92081875395237

><pIC50 value against TTDS00242>
5.92081875395237

$$$$

  CDK    10/22/10,14:57

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.8689   -1.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -3.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -3.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -5.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -7.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -5.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -5.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -8.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812    1.7308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -7.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    5.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    6.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    6.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  6  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 13  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3 14  2  0  0  0  0 
  5 16  2  0  0  0  0 
  7 17  1  0  0  0  0 
  9 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
 12 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 21 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
 20 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
 19 24  2  0  0  0  0 
 19 25  1  0  0  0  0 
 15 26  1  0  0  0  0 
 17 27  2  0  0  0  0 
 17 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 18 30  2  0  0  0  0 
 28 31  2  0  0  0  0 
 27 32  1  0  0  0  0 
 30 33  1  0  0  0  0 
 29 34  2  0  0  0  0 
 33 35  2  0  0  0  0 
 34 35  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 36  2  0  0  0  0 
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  SciTegic01161211242D

 38 41  0  0  0  0            999 V2000
   -7.7912    3.7794    0.0000 S   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2907    2.9981    0.0000 O   0  0
   -6.4965    3.0203    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    5.2330    9.7252    0.0000 N   0  0
   -3.9086    1.5029    0.0000 C   0  0
   -8.8348    3.1870    0.0000 O   0  0
   -7.7828    4.9793    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -6.5065    1.5203    0.0000 C   0  0
   -5.1925    3.7616    0.0000 C   0  0
   -5.2125    0.7617    0.0000 C   0  0
   -3.8985    3.0029    0.0000 C   0  0
    0.0114    3.7445    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -8.8261    4.3868    0.0000 C   0  0
    2.6174    5.2309    0.0000 C   0  0
    6.3926    5.6380    0.0000 Cl  0  0
    0.0193    5.2445    0.0000 C   0  0
    1.3066    2.9877    0.0000 C   0  0
    2.6095    3.7310    0.0000 C   0  0
    1.3222    5.9877    0.0000 C   0  0
    3.9195    5.9773    0.0000 O   0  0
    5.2273    8.2244    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
    3.9252    7.4781    0.0000 C   0  0
    6.5333   10.4730    0.0000 C   0  0
    3.9352   10.4776    0.0000 C   0  0
    3.9378   11.9776    0.0000 C   0  0
    6.5359   11.9730    0.0000 C   0  0
    5.2382   12.7253    0.0000 C   0  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  1  7  1  0
  3  8  1  0
  4  9  2  0
  3 11  1  0
  1 12  2  0
  1 13  2  0
  5 14  1  0
  8 14  2  0
  5 15  2  0
  7 16  1  0
  7 17  2  0
 11 18  1  0
 16 18  2  0
 11 19  2  0
 17 19  1  0
  6 20  1  0
 15 21  1  0
  9 22  1  0
 21 22  2  0
  1 23  1  0
 20 26  1  0
 20 27  2  0
 24 28  2  0
 27 28  1  0
 24 29  1  0
 26 29  2  0
 24 30  1  0
 10 31  1  0
 21 32  1  0
 30 33  1  0
 31 33  1  0
 10 34  1  0
 10 35  1  0
 35 36  1  0
 34 37  1  0
 36 38  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00250>
9.06550154875643

><pIC50 value against TTDS00242>
9.06550154875643

$$$$

  SciTegic10041218072D

 27 30  0  0  1  0            999 V2000
    9.7955   -5.0761    0.0000 C   0  0  2  0  0  0
    7.6624   -6.3037    0.0000 C   0  0
    9.7949   -5.8993    0.0000 C   0  0  2  0  0  0
    7.6618   -7.1326    0.0000 C   0  0
    8.3715   -5.8983    0.0000 C   0  0  2  0  0  0
    9.0744   -6.3046    0.0000 C   0  0  1  0  0  0
    6.9585   -7.5437    0.0000 C   0  0
    9.0755   -4.6583    0.0000 C   0  0
    8.3704   -7.5446    0.0000 C   0  0
    8.3721   -5.0752    0.0000 C   0  0
    9.0738   -7.1335    0.0000 C   0  0
    6.9596   -5.8974    0.0000 C   0  0
   10.5836   -6.1399    0.0000 C   0  0
   10.5845   -4.8136    0.0000 C   0  0  2  0  0  0
    6.2442   -7.1316    0.0000 C   0  0
    6.2448   -6.3027    0.0000 C   0  0
   11.0642   -5.4885    0.0000 C   0  0
    9.7960   -4.2358    0.0000 C   0  0
    5.5008   -7.5541    0.0000 O   0  0
   10.8022   -4.0135    0.0000 O   0  0
    6.9579   -8.3669    0.0000 C   0  0
    8.3860  -10.0141    0.0000 O   0  0
    7.6774   -9.6021    0.0000 C   0  0
    7.6665   -8.7789    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  5  1  0
  3  1  1  0
  4  2  2  0
  5 10  1  0
  6  3  1  0
  7  4  1  0
  8  1  1  0
  9 11  1  0
 10  8  1  0
 11  6  1  0
 12  2  1  0
 13  3  1  0
 14  1  1  0
 15 16  1  0
 16 12  2  0
 17 14  1  0
  1 18  1  1
 19 15  1  0
 14 20  1  1
 21  7  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 17 13  1  0
  5  6  1  0
  9  4  1  0
 15  7  2  0
  5 25  1  6
  6 26  1  1
  3 27  1  6
M  END

><pIC50 value against TTDS00250>
5.53017798402184

><pIC50 value against TTDS00242>
5.53017798402184

$$$$

          02180811102D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   12.8725  -10.1114    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8713  -10.9346    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5850  -11.3498    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5830   -9.7054    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2974  -10.1075    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3011  -10.9369    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0150  -11.3504    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7302  -10.9305    0.0000 C   0  0  2  0  0  0           0  0  0
   16.4403  -11.3432    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4386  -12.1642    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1522  -12.5677    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8654  -12.1597    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8599  -11.3345    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1457  -10.9260    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0076   -9.6916    0.0000 C   0  0  2  0  0  0           0  0  0
   15.7296  -10.0987    0.0000 C   0  0  1  0  0  0           0  0  0
   16.3421   -9.5418    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0015   -8.7857    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1743   -8.8777    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1636   -9.7013    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7233  -11.7527    0.0000 H   0  0  0  0  0  0           0  0  0
   16.4437  -10.5172    0.0000 H   0  0  0  0  0  0           0  0  0
   14.2873   -9.2681    0.0000 H   0  0  0  0  0  0           0  0  0
   18.5699  -10.9170    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
  1  2  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 15 19  1  0     0  0
  5  4  2  0     0  0
  1 20  1  0     0  0
  8  9  1  0     0  0
  8 21  1  6     0  0
  4  1  1  0     0  0
 16 22  1  6     0  0
  9 10  2  0     0  0
 15 23  1  6     0  0
  5  6  1  0     0  0
 13 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.73282827159699

><pIC50 value against TTDS00242>
7.18708664335714

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -1.0695  -14.1470    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0695  -14.9673    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4985  -14.9673    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7651  -15.3622    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2130  -15.3622    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2796  -13.8914    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7651  -13.7300    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -14.1470    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2796  -15.2156    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1866  -14.5608    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7651  -16.1930    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2130  -16.1930    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -16.6069    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0695  -13.3015    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2130  -14.5461    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9201  -14.9673    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9201  -16.6069    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6378  -15.3622    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6378  -16.1930    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.3522  -16.6057    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2340  -13.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9275  -14.1336    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9275  -13.3086    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.16749108729376

><pIC50 value against TTDS00242>
6.21968268785985

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.5000   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  9  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16  4  1  0     0  0
 17 16  2  0     0  0
 18 17  1  0     0  0
 13 10  2  0     0  0
  8  2  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.24718356881173

><pIC50 value against TTDS00242>
5.57806718672149

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  5  1  0     0  0
 20 19  1  0     0  0
  5  6  2  0     0  0
  8 12  1  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.2839966563652

><pIC50 value against TTDS00242>
6.19791074211827

$$$$

  SciTegic01091216402D

 24 26  0  0  0  0            999 V2000
    5.6569  -13.8416    0.0000 C   0  0
    5.6557  -14.6690    0.0000 C   0  0
    6.3706  -15.0819    0.0000 C   0  0
    7.0870  -14.6685    0.0000 C   0  0
    7.0841  -13.8380    0.0000 C   0  0
    6.3688  -13.4289    0.0000 C   0  0
    4.9409  -15.0809    0.0000 O   0  0
    7.7971  -13.4228    0.0000 S   0  0
    8.5131  -13.8326    0.0000 N   0  0
    7.3792  -12.7042    0.0000 O   0  0
    8.0083  -12.6208    0.0000 O   0  0
    9.2260  -13.4174    0.0000 C   0  0
    9.9420  -13.8272    0.0000 C   0  0
   10.6549  -13.4120    0.0000 C   0  0
   11.3669  -13.8236    0.0000 C   0  0
   12.0793  -13.4091    0.0000 C   0  0
   12.0767  -12.5832    0.0000 C   0  0
   11.3556  -12.1736    0.0000 C   0  0
   10.6462  -12.5905    0.0000 C   0  0
    9.5250  -14.5375    0.0000 O   0  0
   10.3500  -14.5375    0.0000 C   0  0
    8.5162  -14.6576    0.0000 C   0  0
    8.1117  -15.3720    0.0000 C   0  0
    8.9367  -15.3689    0.0000 C   0  0
  9 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 13 20  1  0
  8 10  2  0
 13 21  1  0
  2  3  1  0
  9 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  8 11  2  0
  5  6  2  0
M  END

><pIC50 value against TTDS00250>
6.99567862621736

><pIC50 value against TTDS00242>
5.63638802010786

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -1.0363   -6.4308    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0363   -7.2511    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4654   -7.2511    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7319   -7.6462    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1799   -7.6462    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2462   -6.1752    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7319   -6.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4654   -6.4308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2462   -7.4995    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2200   -6.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7319   -8.4770    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1799   -8.4770    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4654   -8.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0363   -5.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1799   -6.8300    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8871   -7.2511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8871   -8.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6048   -7.6462    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6048   -8.4770    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.3192   -8.8898    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2006   -5.4838    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8944   -6.4175    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8944   -5.5924    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.4089353929735

><pIC50 value against TTDS00242>
7.32790214206428

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1792   -0.2625    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1667    0.5583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8917   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    0.5583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.9708    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  1  4  1  1     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
  6 18  1  6     0  0
 19 18  1  0     0  0
 20  5  1  0     0  0
  2 21  1  6     0  0
  6  9  1  0     0  0
 11 10  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.49976352517436

><pIC50 value against TTDS00242>
5.61780278962255

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   11.1842  -12.6190    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8964  -12.2081    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6121  -12.6157    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6167  -13.4420    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042  -13.6956    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3967  -12.3572    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8812  -13.0233    0.0000 C   0  0  3  0  0  0           0  0  0
   14.6963  -12.9355    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0333  -12.1825    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5451  -11.5162    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7236  -11.6032    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2890  -13.7349    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8709  -14.4481    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0449  -14.4408    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6309  -15.1532    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0380  -15.8675    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8676  -15.8690    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2818  -15.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8776  -10.7613    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2339  -10.9369    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5688  -10.1879    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0799   -9.5221    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2586   -9.6113    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9286  -10.3720    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4158  -11.0346    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7719   -8.9458    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1016   -8.1896    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6111   -7.5240    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7908   -7.6147    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3066   -6.9522    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4897   -7.0404    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1520   -7.7953    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6416   -8.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4648   -8.3715    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8982  -13.8614    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1834  -13.4495    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4685  -13.8647    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6248  -16.5774    0.0000 Cl  0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  1 36  2  0     0  0
 10 19  2  0     0  0
 35  4  2  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
  6 11  2  0     0  0
 21 22  1  0     0  0
  7  8  1  0     0  0
 22 23  2  0     0  0
  8  9  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 11  1  0     0  0
 23 26  1  0     0  0
  4  5  1  0     0  0
 26 27  1  0     0  0
  7 12  1  0     0  0
 27 28  1  0     0  0
  5  7  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
  6  3  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 35 36  1  0     0  0
  3  2  2  0     0  0
 15 16  2  0     0  0
  2  1  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
 16 38  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.65757731917779

><pIC50 value against TTDS00242>
7.53760200210104

$$$$

  SciTegic01091216402D

 24 25  0  0  0  0            999 V2000
    5.3444   -1.1833    0.0000 C   0  0
    5.3432   -2.0107    0.0000 C   0  0
    6.0581   -2.4235    0.0000 C   0  0
    6.7716   -1.1797    0.0000 C   0  0
    6.0563   -0.7705    0.0000 C   0  0
    4.6284   -2.4226    0.0000 O   0  0
    7.4846   -0.7645    0.0000 S   0  0
    8.2006   -1.1743    0.0000 N   0  0
    7.0667   -0.0458    0.0000 O   0  0
    7.6958    0.0375    0.0000 O   0  0
    8.9135   -0.7591    0.0000 C   0  0
    8.2037   -1.9993    0.0000 C   0  0
    7.4908   -2.4145    0.0000 C   0  0
    6.7748   -2.0047    0.0000 C   0  0
    7.4939   -3.2395    0.0000 C   0  0
    6.7810   -3.6546    0.0000 F   0  0
    7.4875   -4.0625    0.0000 F   0  0
    8.2042   -3.6500    0.0000 F   0  0
    9.6279   -1.1723    0.0000 C   0  0
   10.3403   -0.7578    0.0000 C   0  0
   10.3377    0.0681    0.0000 C   0  0
    9.6166    0.4777    0.0000 C   0  0
    8.9072    0.0608    0.0000 C   0  0
   11.0500    0.4842    0.0000 O   0  0
  5  1  1  0
  8 12  1  0
  2  3  1  0
 12 13  1  0
  2  6  1  0
  3 14  2  0
 13 15  1  0
  4  7  1  0
 15 16  1  0
  1  2  2  0
 15 17  1  0
  7  8  1  0
 15 18  1  0
 14  4  1  0
 11 19  2  0
  7  9  2  0
 19 20  1  0
 20 21  2  0
  7 10  2  0
 21 22  1  0
  4  5  2  0
 22 23  2  0
 23 11  1  0
  8 11  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00250>
7.36653154442041

><pIC50 value against TTDS00242>
6.44733178388781

$$$$

          11280715422D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
    0.6125   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6625    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    3.2083    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.4833   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500    2.4958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0000    1.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.4958    0.0000 O   0  5  0  0  0  0           0  0  0
    0.2500    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8958    3.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4375    4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
  6 10  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  4  2  0     0  0
 11 22  1  0     0  0
 12 17  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 27  2  0     0  0
 18  9  1  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25  9  2  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 18  1  0     0  0
 29 18  2  0     0  0
 30 13  2  0     0  0
 31 13  1  0     0  0
 32 33  1  0     0  0
 33 15  2  0     0  0
 34  4  1  0     0  0
 35 37  1  0     0  0
 36 30  1  0     0  0
 37 31  2  0     0  0
 38 32  1  0     0  0
 39 35  1  0     0  0
 40 10  1  0     0  0
 41 34  2  0     0  0
 42 41  1  0     0  0
  7  3  1  0     0  0
 17 26  1  0     0  0
 32 14  2  0     0  0
 35 36  2  0     0  0
 11 21  1  0     0  0
 42 40  2  0     0  0
M  CHG  2   6   1  16  -1
M  END

><pIC50 value against TTDS00250>
7.88941028970075

><pIC50 value against TTDS00242>
8.44611697335613

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
   -4.6742  -25.4624    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9614  -25.0492    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2451  -25.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2448  -26.2863    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4577  -26.5418    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9596  -26.7044    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6728  -26.2900    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2872  -26.8402    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9538  -27.5947    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1333  -27.5106    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4581  -25.2029    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9733  -25.8703    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1549  -25.7832    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8204  -25.0296    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3102  -24.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1269  -24.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9782  -23.6056    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5645  -26.5806    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6154  -23.7861    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.7385  -26.5818    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2010  -27.3271    0.0000 O   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
  5 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.38721614328026

><pIC50 value against TTDS00242>
6.85698519974591

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.6958    2.0458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6958    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833    1.6333    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4083    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1208    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8375    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8375    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -4.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.5583    2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 27  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 23  2  0     0  0
 20 25  2  0     0  0
 21 17  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 12  2  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 32  1  0     0  0
 28 20  1  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 19  1  0     0  0
 32 28  1  0     0  0
 29 33  1  1     0  0
 34 33  1  0     0  0
  2  4  1  0     0  0
 21 11  1  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.79588001734407

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

          11280715472D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.5417    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    2.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9750    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  2  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8 18  2  0     0  0
  9  7  3  0     0  0
 10 11  3  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14  2  2  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 20  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 19  2  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23 17  1  0     0  0
  4  3  1  0     0  0
  6  8  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
6.05700040663396

$$$$

  SciTegic10041218042D

 43 46  0  0  1  0            999 V2000
    9.0820   -6.3163    0.0000 C   0  0  1  0  0  0
    9.7992   -5.9081    0.0000 C   0  0  1  0  0  0
    8.3750   -5.8966    0.0000 C   0  0  1  0  0  0
    7.6600   -7.1328    0.0000 C   0  0
    9.8052   -5.0925    0.0000 C   0  0  2  0  0  0
    7.6661   -6.3130    0.0000 C   0  0
    9.0801   -7.1361    0.0000 C   0  0  1  0  0  0
    8.3712   -7.5443    0.0000 C   0  0  2  0  0  0
    9.0982   -4.6768    0.0000 C   0  0
    8.3769   -5.0768    0.0000 C   0  0
   10.5728   -6.1707    0.0000 C   0  0
   17.5863   -7.9797    0.0000 C   0  0
    6.9549   -5.9015    0.0000 C   0  0
    6.9511   -7.5410    0.0000 C   0  0
   10.5883   -4.8459    0.0000 C   0  0  2  0  0  0
   18.2952   -7.5715    0.0000 N   0  0
   17.5844   -8.7995    0.0000 O   0  0
    9.7871   -7.5476    0.0000 S   0  0
   11.0587   -5.5136    0.0000 C   0  0
    8.3693   -8.3641    0.0000 O   0  0
    6.2441   -7.1295    0.0000 C   0  0
    6.2460   -6.3098    0.0000 C   0  0
    9.7579   -4.0739    0.0000 C   0  0
   10.8468   -4.0723    0.0000 O   0  0
    5.5269   -7.5377    0.0000 O   0  0
   16.8751   -7.5682    0.0000 C   0  0
   19.0022   -7.9788    0.0000 C   0  0
   18.2847   -6.7517    0.0000 C   0  0
   10.5024   -7.9633    0.0000 C   0  0
   16.1662   -7.9764    0.0000 C   0  0
   19.7111   -7.5706    0.0000 C   0  0
   11.2113   -7.5551    0.0000 C   0  0
   20.4057   -7.9821    0.0000 C   0  0
   14.0432   -7.5616    0.0000 C   0  0
   14.7502   -7.9732    0.0000 C   0  0
   15.4591   -7.5649    0.0000 C   0  0
   11.9183   -7.9666    0.0000 C   0  0
   12.6273   -7.5584    0.0000 C   0  0
   13.3343   -7.9699    0.0000 C   0  0
   21.1271   -7.5739    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  8  1  0
  5  2  1  0
  6  3  1  0
  7  1  1  0
  8  7  1  0
  9 10  1  0
 10  3  1  0
 11  2  1  0
 12 26  1  0
 13  6  2  0
 14  4  2  0
 15  5  1  0
 16 12  1  0
 17 12  2  0
  7 18  1  6
 19 11  1  0
  8 20  1  6
 21 14  1  0
 22 13  1  0
  5 23  1  1
 15 24  1  1
 25 21  1  0
 26 30  1  0
 27 16  1  0
 28 16  1  0
 29 18  1  0
 30 36  1  0
 31 27  1  0
 32 29  1  0
 33 31  1  0
 34 39  1  0
 35 34  1  0
 36 35  1  0
 37 32  1  0
 38 37  1  0
 39 38  1  0
 40 33  1  0
  4  6  1  0
  9  5  1  0
 15 19  1  0
 21 22  2  0
  3 41  1  6
  1 42  1  1
  2 43  1  6
M  END

><pIC50 value against TTDS00250>
7.49485002168009

><pIC50 value against TTDS00242>
7.49485002168009

$$$$

          11280715132D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.1667   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6000   -3.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    2.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8917   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1792   -3.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  3  1  0     0  0
 10 25  1  0     0  0
 11  2  2  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20  8  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 21  1  0     0  0
 25 27  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
 20 19  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.0301183562535

><pIC50 value against TTDS00242>
7.54211810326601

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  6  2  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  3  2  0     0  0
 15 13  2  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18  8  1  0     0  0
 19 14  1  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
  5  7  2  0     0  0
 17 12  1  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
6.4145392704915

$$$$

          11280714572D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -5.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 29  1  0     0  0
 14 20  1  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  6  2  0     0  0
 19  7  1  0     0  0
 20 19  2  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 24  2  0     0  0
 24 11  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
  3  4  1  0     0  0
 25 27  2  0     0  0
  9 23  1  0     0  0
 14  8  2  0     0  0
 16 17  1  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30102999566398

><pIC50 value against TTDS00242>
6.30102999566398

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 22  0     1  0            999 V2000
   -0.5823  -10.8421    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5836  -11.6678    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1277  -12.0798    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1258  -10.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8423  -10.8381    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8429  -11.6632    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6278  -11.9177    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6268  -10.5828    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1111  -11.2555    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9314  -11.1730    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2737  -10.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7895   -9.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9627   -9.8274    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1283   -8.9957    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2970  -12.0784    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5151  -11.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4809   -9.1600    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1002  -12.6735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5085  -13.3881    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0938  -14.0991    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  1     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.50445566245355

><pIC50 value against TTDS00242>
5.39544996742874

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -2.4083    0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3958   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7083    0.3708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7083   -0.4167    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0833    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0333    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125    1.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.4458    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9875    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8 29  1  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 23  1  0     0  0
 20 25  1  0     0  0
 21 16  2  0     0  0
 22 12  1  0     0  0
 23 13  2  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29 32  1  0     0  0
 30 16  1  0     0  0
 31 19  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 33  1  0     0  0
  4  2  1  0     0  0
 11 21  1  0     0  0
 22 19  2  0     0  0
 24 20  2  0     0  0
 26 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.95350483566529

><pIC50 value against TTDS00242>
8.13667713987954

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.7625   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7583   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -1.3750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0458   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4708   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9417   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1958   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6208   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  5  1  0     0  0
  3  8  1  6     0  0
  9  5  2  0     0  0
  4 10  1  6     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 27  1  0     0  0
 20 23  2  0     0  0
 21 17  2  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28  8  2  0     0  0
 29 28  1  0     0  0
 30 31  1  0     0  0
 31 13  1  0     0  0
 32 12  1  0     0  0
 33 13  1  0     0  0
 34 12  1  0     0  0
 35 29  2  0     0  0
  4  2  1  0     0  0
 21 14  1  0     0  0
 18 35  1  0     0  0
 22 20  1  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.45593195564972

><pIC50 value against TTDS00242>
8.46852108295774

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.6542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0708    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5583   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19  9  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 14  2  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 17  1  0     0  0
 29 21  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 22 20  1  0     0  0
 17  8  1  0     0  0
 25 21  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.9917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -6.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 20  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16  2  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 12 10  2  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30102999566398

><pIC50 value against TTDS00242>
6.30102999566398

$$$$

  SciTegic12111210002D

 34 38  0  0  0  0            999 V2000
   -8.8393    0.9429    0.0000 C   0  0
   -9.5538    0.5304    0.0000 C   0  0
   -9.5538   -0.2946    0.0000 C   0  0
   -8.8393   -0.7071    0.0000 C   0  0
   -8.1248   -0.2946    0.0000 C   0  0
   -8.1248    0.5304    0.0000 C   0  0
   -7.4103   -0.7071    0.0000 C   0  0  1  0  0  0
   -7.4103   -1.5321    0.0000 C   0  0
   -6.6958   -1.9447    0.0000 C   0  0
   -5.9814   -1.5322    0.0000 C   0  0
   -5.9814   -0.7072    0.0000 C   0  0
   -6.6958   -0.2947    0.0000 O   0  0
   -5.2669   -0.2947    0.0000 C   0  0
   -4.5524   -0.7071    0.0000 C   0  0
   -4.5524   -1.5321    0.0000 C   0  0
   -5.2669   -1.9447    0.0000 C   0  0
   -6.6958   -2.7697    0.0000 C   0  0
   -8.1248   -1.9446    0.0000 C   0  0
   -8.8393   -1.5321    0.0000 C   0  0
   -9.5537   -1.9446    0.0000 C   0  0
   -9.5537   -2.7696    0.0000 C   0  0
   -8.8392   -3.1822    0.0000 C   0  0
   -8.1248   -2.7697    0.0000 C   0  0
   -3.8379   -0.2946    0.0000 O   0  0
  -10.2683    0.9429    0.0000 O   0  0
  -10.2683    1.7679    0.0000 C   0  0
  -10.9827    2.1804    0.0000 C   0  0
  -10.2682   -3.1821    0.0000 O   0  0
  -10.9827    3.0054    0.0000 N   0  0
  -10.2683    3.4179    0.0000 C   0  0
  -10.2683    4.2429    0.0000 C   0  0
  -10.9827    4.6554    0.0000 C   0  0
  -11.6972    4.2429    0.0000 C   0  0
  -11.6972    3.4179    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  5  1  6
  7  8  1  0
 12  7  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 10 11  2  0
 16 10  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
  8 18  1  0
 18 19  1  0
 18 23  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 27 29  1  0
 29 30  1  0
 34 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00250>
10.8239087409443

><pIC50 value against TTDS00242>
10.8239087409443

$$$$

          11280715332D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    5.3250   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3375   -3.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -2.3167    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0500   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16 21  2  0     0  0
 17 23  1  0     0  0
 18 35  1  0     0  0
 19 34  1  0     0  0
 20 16  1  0     0  0
 21 27  1  0     0  0
 22 25  2  0     0  0
 23 28  2  0     0  0
 24 26  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 18  2  0     0  0
 28 19  1  0     0  0
 29 14  1  0     0  0
 30 17  1  0     0  0
 31  9  1  0     0  0
 32 31  1  0     0  0
 33  9  1  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 15  1  0     0  0
 37 15  1  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  8 13  1  0     0  0
  3  5  2  0     0  0
 38 39  1  0     0  0
 17 24  2  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.1917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6 11  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13 15  1  0     0  0
 14 10  2  0     0  0
 15  7  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19  3  1  0     0  0
 13  8  2  0     0  0
  6  5  1  0     0  0
 16 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.7458   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4583   -2.6625    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1833   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    3.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3750   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    2.2958    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0417    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708    2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3208   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13 22  1  0     0  0
 14  7  1  0     0  0
 15 21  1  0     0  0
 16 19  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25  8  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 13  1  0     0  0
 30 13  1  0     0  0
 31 32  1  0     0  0
 32 14  2  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
  5  4  1  0     0  0
  9  8  1  0     0  0
 10 23  1  0     0  0
 20 16  2  0     0  0
 31 25  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
8.58502665202918

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.9785   -6.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -7.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -5.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -6.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -7.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -6.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -6.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -5.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -3.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -4.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -7.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -6.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.48148606012211

><pIC50 value against TTDS00242>
6.29157909986529

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.9096  -21.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108  -22.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941  -22.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960  -20.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782  -21.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739  -22.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881  -22.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067  -21.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951  -21.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801  -21.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735  -21.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483  -20.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731  -20.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370  -22.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599  -22.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697  -23.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577  -23.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316  -23.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744  -23.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274  -22.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854  -24.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
7.45593195564972

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.9069  -13.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057  -14.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206  -15.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188  -13.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341  -13.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390  -14.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265  -14.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084  -14.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180  -13.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258  -12.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430  -11.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137  -11.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094  -12.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599  -12.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520  -12.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674  -13.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906  -13.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9966  -12.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788  -12.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909  -15.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090  -14.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.05601112492623

><pIC50 value against TTDS00242>
5.76270766243254

$$$$

          11280715042D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.6417    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    1.6958    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9250    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5000    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042    2.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 23  1  0     0  0
 19 16  2  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 20 17  1  0     0  0
  4  6  1  0     0  0
 18 22  2  0     0  0
 11 19  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.29242982390206

><pIC50 value against TTDS00242>
8.79588001734407

$$$$

  SciTegic03291108572D

 26 28  0  0  1  0            999 V2000
    4.5325   -3.0342    0.0000 S   0  0
    2.6004    1.2157    0.0000 S   0  0
    1.7799   -0.2995    0.0000 O   0  0
    3.9194   -3.5862    0.0000 O   0  0
    5.0174   -3.7016    0.0000 O   0  0
    2.6049   -1.7284    0.0000 O   0  0
    0.5424    0.4150    0.0000 O   0  0
    3.8424   -1.0140    0.0000 N   0  0
    4.2549   -1.7284    0.0000 C   0  0
    2.7719    2.0226    0.0000 C   0  0
    2.0575    2.4351    0.0000 C   0  0
    1.7799    1.1294    0.0000 C   0  0
    3.9194   -2.4821    0.0000 C   0  0
    1.4444    1.8831    0.0000 C   0  0
    3.0174   -1.0140    0.0000 C   0  0
    1.3674    0.4150    0.0000 C   0  0
    5.0754   -1.8147    0.0000 C   0  0
    5.2469   -2.6217    0.0000 C   0  0
    3.3850    2.5747    0.0000 C   0  0
    2.2290    3.2421    0.0000 C   0  0
    4.2549   -0.2995    0.0000 C   0  0
    2.6049   -0.2995    0.0000 C   0  0
    3.0495    3.3284    0.0000 C   0  0
    3.8424    0.4150    0.0000 C   0  0
    3.0174    0.4150    0.0000 C   0  0
    4.2549    1.1294    0.0000 C   0  0
  1  4  2  0
  1  5  2  0
  1 13  1  0
  1 18  1  0
  2 10  1  0
  2 12  1  0
  3 16  1  0
  3 22  1  0
  6 15  2  0
  7 16  2  0
  8  9  1  0
  8 15  1  0
  8 21  1  0
  9 13  1  0
  9 17  1  0
 10 11  2  0
 10 19  1  0
 11 14  1  0
 11 20  1  0
 12 14  2  0
 12 16  1  0
 15 22  1  0
 17 18  1  0
 19 23  1  0
 20 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00250>
5.71875522145913

><pIC50 value against TTDS00242>
5.53053292553512

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.0417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.9417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.5250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2375    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167    0.7625    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 11  2  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  2  1  0     0  0
 16 17  1  0     0  0
 17  9  2  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
 20  6  1  0     0  0
  4  7  1  0     0  0
 14 10  1  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -4.5320  -19.5256    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5331  -20.3524    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8188  -20.7651    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8206  -19.1131    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1056  -19.5219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1068  -20.3499    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3942  -20.7627    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6761  -20.3519    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3919  -19.1067    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6759  -19.5253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9574  -19.1146    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9538  -18.2854    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6746  -17.8686    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3901  -18.2817    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2475  -20.7642    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2388  -17.8749    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8171  -21.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6823  -21.1746    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2452  -19.5299    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1037  -17.8687    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
  5  4  2  0     0  0
 11 19  1  0     0  0
  4  1  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.04575749056067

><pIC50 value against TTDS00242>
6.6252516539899

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
   -5.2470  -11.5187    0.0000 C   0  0
   -5.2482  -12.3447    0.0000 C   0  0
   -4.5345  -12.7569    0.0000 C   0  0
   -4.5363  -11.1066    0.0000 C   0  0
   -3.8222  -11.5150    0.0000 C   0  0
   -3.8187  -12.3468    0.0000 C   0  0
   -3.1007  -12.7574    0.0000 O   0  0
   -2.3815  -12.3409    0.0000 C   0  0  1  0  0  0
   -1.8631   -9.7052    0.0000 O   0  0
   -2.3841  -11.5139    0.0000 C   0  0
   -3.1075  -11.0939    0.0000 C   0  0
   -3.2354  -10.2304    0.0000 C   0  0
   -2.6857   -9.6441    0.0000 C   0  0
   -1.3714  -10.3612    0.0000 C   0  0
   -1.6043  -11.1957    0.0000 C   0  0
   -0.9988  -11.8125    0.0000 C   0  0
   -0.1601  -11.5962    0.0000 C   0  0
    0.0697  -10.7575    0.0000 C   0  0
   -0.5375  -10.1442    0.0000 C   0  0
    0.9109  -10.5368    0.0000 O   0  0
   -1.6673  -12.7511    0.0000 C   0  0
   -1.6691  -13.5748    0.0000 C   0  0
   -0.9556  -13.9849    0.0000 C   0  0
   -0.2423  -13.5715    0.0000 C   0  0
   -0.2468  -12.7435    0.0000 C   0  0
   -0.9607  -12.3371    0.0000 C   0  0
    0.4724  -13.9808    0.0000 O   0  0
    1.1843  -13.5664    0.0000 C   0  0
    1.8991  -13.9757    0.0000 C   0  0
    2.6109  -13.5613    0.0000 N   0  0
    3.3257  -13.9706    0.0000 C   0  0
    2.6079  -12.7376    0.0000 C   0  0
    3.3198  -12.3233    0.0000 C   0  0
    4.0375  -13.5563    0.0000 C   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  5 11  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00250>
6.96657624451305

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

  CDK    9/16/09,9:42

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.6652    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3771    3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925    2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3715    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8828    2.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1933    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6054    1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8427    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6027    2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    3.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6677    2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802    0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0948    0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
  3 18  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.72124639904717

><pIC50 value against TTDS00242>
5.10640466618012

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20 17  2  0     0  0
 21 20  1  0     0  0
 22  9  2  0     0  0
 23 10  2  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 15 13  2  0     0  0
 10  9  1  0     0  0
 11 12  1  0     0  0
 21 19  2  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.62069448224942

><pIC50 value against TTDS00242>
5.62069448224942

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -4.3185  -17.0896    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3197  -17.9155    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6062  -18.3276    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6080  -16.6776    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8939  -17.0861    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8951  -17.9129    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1834  -18.3252    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4660  -17.9150    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1811  -16.6712    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4659  -17.0894    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7483  -16.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7447  -15.8509    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4646  -15.4347    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1793  -15.8473    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7538  -18.3283    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0332  -18.3267    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0305  -15.4410    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6045  -19.1511    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.0369  -17.0939    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17392519729917

><pIC50 value against TTDS00242>
5.71669877129645

$$$$

          11280714522D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    4.6292   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9167   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.5250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4875   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23  9  2  0     0  0
 24 10  2  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 13 15  2  0     0  0
  9 10  1  0     0  0
 12 11  1  0     0  0
 20 18  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.7440042732776

><pIC50 value against TTDS00242>
5.7440042732776

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.5542   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1708   -1.6792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8833   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    3.2708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    4.0875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9000    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500    5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6 17  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  7  2  0     0  0
 19  6  1  0     0  0
 20 23  2  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24  9  2  0     0  0
 25 18  1  0     0  0
 26 10  1  0     0  0
 27  5  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
  7  3  1  0     0  0
 31 24  1  0     0  0
 12 21  2  0     0  0
 25 26  2  0     0  0
  6 16  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
7.70774392864352

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.5375   -1.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1875   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    1.9458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2500   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    3.5958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9125   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0500   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6 17  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12 19  1  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  7  2  0     0  0
 19 22  2  0     0  0
 20 21  1  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23  6  1  0     0  0
 24  9  2  0     0  0
 25 18  1  0     0  0
 26 10  1  0     0  0
 27  5  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
  7  3  1  0     0  0
 31 24  1  0     0  0
 12 20  2  0     0  0
 25 26  2  0     0  0
  6 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.29242982390206

><pIC50 value against TTDS00242>
7.74472749489669

$$$$

          11280715102D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.1042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.7333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5000   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3250    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 27  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16  2  1  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 19 24  2  0     0  0
 20 14  2  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 15  1  0     0  0
 25 12  2  0     0  0
 26 19  1  0     0  0
 27 30  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 26  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33 16  1  0     0  0
 34 32  1  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
  4  2  2  0     0  0
 22 18  2  0     0  0
 23 17  2  0     0  0
 19 25  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
10.2218487496164

><pIC50 value against TTDS00242>
9.44369749923271

$$$$

          11280715422D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.6458   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -0.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6458    0.7708    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9208    0.3500    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792    0.7625    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.5000    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 28  1  0     0  0
  2  8  1  6     0  0
  4  9  1  6     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17 21  2  0     0  0
 18  7  1  0     0  0
 19 23  2  0     0  0
 20 25  1  0     0  0
 21 11  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 12  1  0     0  0
 25 13  2  0     0  0
  3 26  1  1     0  0
 27 18  1  0     0  0
 28 33  1  0     0  0
 29 20  1  0     0  0
 30 16  1  0     0  0
 31 17  1  0     0  0
 32 19  1  0     0  0
 33 29  1  0     0  0
 30 34  1  1     0  0
  3  4  1  0     0  0
 17 10  1  0     0  0
 20 24  2  0     0  0
 19 22  1  0     0  0
 30 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.92081875395237

><pIC50 value against TTDS00242>
8.92081875395237

$$$$

          11280715542D 1   1.00000     0.00000     0

 18 20  0     1  0            999 V2000
   -5.0803   -0.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0815   -0.9798    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3679   -1.3920    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3697    0.2582    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6555   -0.1502    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6552   -0.9752    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8704   -1.2300    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8709    0.1049    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3853   -0.5666    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5654   -0.4823    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2249    0.2726    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7105    0.9441    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5367    0.8607    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7951   -1.3910    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0203    1.5274    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3732    1.6954    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9799   -1.2770    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1563   -1.2812    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
  2 14  1  0     0  0
  6  7  1  0     0  0
 13 15  1  0     0  0
  7  9  1  0     0  0
 12 16  2  0     0  0
  8  5  1  0     0  0
  9 17  1  6     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
5.91721462968355

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
  5  4  1  0     0  0
 15 17  2  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.88605664769316

><pIC50 value against TTDS00242>
8.50863830616573

$$$$

          11280715052D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    3.0375    0.7333    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7542   -0.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0375   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6125   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
  3 10  1  1     0  0
  4 11  1  1     0  0
 12 27  1  0     0  0
 13  6  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18  9  1  0     0  0
 19 23  2  0     0  0
 20 24  2  0     0  0
 21 18  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 16  2  0     0  0
 26 20  1  0     0  0
 27 30  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 26  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  5  6  1  0     0  0
 19 22  1  0     0  0
 13 21  1  0     0  0
 20 25  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.22548303427145

><pIC50 value against TTDS00242>
5.96257350205938

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  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  6  3  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  4  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 16  2  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
  3  7  2  0     0  0
 10 14  1  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.1249387366083

><pIC50 value against TTDS00242>
5.82390874094432

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7085  -14.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073  -15.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216  -15.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198  -14.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347  -14.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395  -15.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264  -15.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081  -14.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179  -14.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255  -13.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510  -13.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588  -12.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422  -12.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135  -12.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095  -12.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930  -15.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832  -12.8817    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5490  -11.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
6.73754891026957

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.0543  -23.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531  -23.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676  -24.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658  -22.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806  -23.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855  -23.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725  -24.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541  -23.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640  -22.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716  -22.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972  -22.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049  -21.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883  -20.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595  -20.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554  -21.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388  -24.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130  -22.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952  -19.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.43179827593301

><pIC50 value against TTDS00242>
6.32330639037513

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
7.92081875395237

$$$$

          11280714522D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    2.7292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -7.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  4  9  1  0     0  0
 10  2  2  0     0  0
 11 25  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23  7  1  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
 29 18  1  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 10 18  1  0     0  0
  4  6  1  0     0  0
 12 14  1  0     0  0
 21 19  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.72124639904717

><pIC50 value against TTDS00242>
8.06098022355133

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   -1.2550   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3942   -0.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1954   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.0015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8650   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -2.0426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.3541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    3.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -2.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  1 14  1  0  0  0  0
  6  1  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  1  0  0  0
  2  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
 20  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.35654732351381

><pIC50 value against TTDS00242>
8.08092190762393

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    1.6413   -0.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6413    0.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3558    0.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137   -1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.1313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -2.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    1.3437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    1.0661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4862    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532    0.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5888   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  2  3  1  0  0  0  0
  2 19  1  6  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 38  0     1  0            999 V2000
   -1.9333    0.8208    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9250   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458    0.4333    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1875   -0.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667    0.6708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2458   -0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6625    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 29  1  0     0  0
 11 10  1  0     0  0
 12 10  1  0     0  0
 13  7  2  0     0  0
  3 14  1  6     0  0
  6 15  1  6     0  0
 16  9  2  0     0  0
 17 15  2  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 25  1  0     0  0
 23 28  1  0     0  0
 24 21  2  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 20  2  0     0  0
 29 33  1  0     0  0
 30 23  1  0     0  0
 31 21  1  0     0  0
 32 22  1  0     0  0
 33 30  1  0     0  0
  6  2  1  0     0  0
 16 24  1  0     0  0
 26 22  2  0     0  0
 27 23  2  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.86646109162978

><pIC50 value against TTDS00242>
9.15490195998574

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.3014   -4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -5.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -5.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -4.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -4.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -5.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -5.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -3.3202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -4.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 11 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.15304467498018

><pIC50 value against TTDS00242>
5.30102999566398

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.0958   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708   -0.1542    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.1000    1.0875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3750    0.6750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8125    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.3875    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5333    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4750    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875    1.6750    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  6     0  0
  4  8  1  6     0  0
  9 26  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 19  2  0     0  0
 17 21  2  0     0  0
 18 23  1  0     0  0
 19 11  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 12  1  0     0  0
 23 13  2  0     0  0
  3 24  1  6     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
  3 35  1  1     0  0
  3  4  1  0     0  0
 16 10  1  0     0  0
 18 22  2  0     0  0
 17 20  1  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.20273245916928

><pIC50 value against TTDS00242>
7.42021640338319

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.1000   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3167   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  5  2  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 27  1  0     0  0
 14 17  1  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 21  2  0     0  0
 21 10  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 14  1  0     0  0
 26 22  1  0     0  0
 27 29  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 11  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
  3  4  1  0     0  0
 22 24  1  0     0  0
  8 20  1  0     0  0
 14 11  2  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
9

$$$$

          11280715082D 1   1.00000     0.00000     0

 22 26  0     0  0            999 V2000
    6.9375   -2.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15 18  1  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  8 11  2  0     0  0
 21 22  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
7.60205999132796

$$$$

          11280714452D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    1.4042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10 21  1  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  2  0     0  0
 16  6  1  0     0  0
 17  2  1  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22  5  1  0     0  0
 23  5  2  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 17  1  0     0  0
 27 22  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 16 12  2  0     0  0
 27 29  1  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715272D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.3583    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    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  2  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 15  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 22 10  2  0     0  0
 23 18  1  0     0  0
 24  5  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 14 17  2  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 22 25  1  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.45742352373947

><pIC50 value against TTDS00242>
5.45742352373947

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
    2.1436   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    0.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  9  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
5.93854752091281

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.8000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.4708    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8917    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    3.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3750    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7125    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125    3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    3.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 10  2  0     0  0
 15 13  2  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 15  1  0     0  0
 19 29  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 15  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
  7  8  2  0     0  0
  3  6  1  0     0  0
 18 12  2  0     0  0
 14 17  1  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.50863830616573

><pIC50 value against TTDS00242>
7.74472749489669

$$$$

  SciTegic03291108482D

 36 42  0  0  0  0            999 V2000
   -2.2933   -3.9985    0.0000 F   0  0
   -1.1409   -4.1809    0.0000 F   0  0
   -2.1108   -2.8461    0.0000 F   0  0
    1.3879   -4.0216    0.0000 O   0  0
    0.6731   -0.3572    0.0000 O   0  0
   -1.0448   -2.2081    0.0000 N   0  0
    0.4143    2.4197    0.0000 N   0  0
    0.3764   -2.0586    0.0000 N   0  0
   -1.7122   -1.7232    0.0000 N   0  0
    1.0817    1.9348    0.0000 N   0  0
   -0.4830    0.4826    0.0000 N   0  0
    0.4142    3.2447    0.0000 C   0  0
   -0.3773   -1.7231    0.0000 C   0  0
   -0.9585   -3.0285    0.0000 C   0  0
   -0.6323   -0.9385    0.0000 C   0  0
   -0.3212    2.8710    0.0000 C   0  0
    0.4142    3.9921    0.0000 C   0  0
    1.1498    2.8710    0.0000 C   0  0
    0.1282    3.6613    0.0000 C   0  0
    0.8637    4.7824    0.0000 C   0  0
    1.5993    3.6613    0.0000 C   0  0
    0.4626   -2.8791    0.0000 C   0  0
   -1.6259   -3.5135    0.0000 C   0  0
   -0.2048   -3.3641    0.0000 C   0  0
   -0.1474   -0.2710    0.0000 C   0  0
   -1.4573   -0.9385    0.0000 C   0  0
    0.0019    1.1501    0.0000 C   0  0
   -0.2531    1.9347    0.0000 C   0  0
    0.1282    4.4087    0.0000 C   0  0
    0.8637    3.2876    0.0000 C   0  0
    1.5993    4.4087    0.0000 C   0  0
    1.2163   -3.2146    0.0000 C   0  0
    0.8269    1.1501    0.0000 C   0  0
    1.9308   -2.8021    0.0000 C   0  0
    2.2084   -4.1078    0.0000 C   0  0
    2.5439   -3.3541    0.0000 C   0  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
  4 32  1  0
  4 35  1  0
  5 25  2  0
  6  9  1  0
  6 13  1  0
  6 14  1  0
  7 10  1  0
  7 12  1  0
  7 28  1  0
  8 13  1  0
  8 22  2  0
  9 26  2  0
 10 33  2  0
 11 25  1  0
 11 27  1  0
 12 16  1  0
 21 30  1  0
 12 18  1  0
 13 15  2  0
 14 23  1  0
 14 24  2  0
 15 25  1  0
 15 26  1  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 20 31  1  0
 19 30  1  0
 20 29  1  0
 19 29  1  0
 12 17  1  0
 21 31  1  0
 22 24  1  0
 22 32  1  0
 27 28  2  0
 27 33  1  0
 32 34  2  0
 34 36  1  0
 35 36  2  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.4389236725246

$$$$

          11280715462D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    3.5792   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  4  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17  9  2  0     0  0
 18 16  1  0     0  0
  2  3  1  0     0  0
 18 10  2  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.68824613894425

><pIC50 value against TTDS00242>
5.83803338363593

$$$$

  SciTegic01161211252D

 39 44  0  0  0  0            999 V2000
   11.4066   -9.7355    0.0000 C   0  0  2  0  0  0
   11.4066  -10.5628    0.0000 C   0  0  2  0  0  0
   10.6917  -10.9785    0.0000 C   0  0  1  0  0  0
    9.9766  -10.5628    0.0000 C   0  0  1  0  0  0
    9.2616  -10.9785    0.0000 C   0  0
    9.2616  -11.8057    0.0000 C   0  0
   10.6917   -9.3240    0.0000 C   0  0
    9.9766   -9.7355    0.0000 C   0  0
   10.6917  -11.8057    0.0000 C   0  0
   12.1965  -10.8122    0.0000 C   0  0
    8.5508  -10.5628    0.0000 C   0  0
   12.1965   -9.4820    0.0000 C   0  0  2  0  0  0
    9.9766  -12.2172    0.0000 C   0  0
    8.5508  -12.2172    0.0000 C   0  0
   12.6870  -10.1512    0.0000 C   0  0
    7.8317  -11.8057    0.0000 C   0  0
    7.8317  -10.9785    0.0000 C   0  0
   11.4066   -8.9083    0.0000 C   0  0
    7.1084  -12.2172    0.0000 O   0  0
    9.9766  -11.3900    0.0000 H   0  0
   10.6917  -10.1512    0.0000 H   0  0
   11.4066  -11.3900    0.0000 H   0  0
   12.1923   -8.6589    0.0000 O   0  0
   12.9073   -9.0663    0.0000 C   0  0
   13.6223   -9.4770    0.0000 C   0  0
   14.3327   -9.0620    0.0000 C   0  0
   12.9006   -8.2474    0.0000 C   0  0
   13.6080   -7.8301    0.0000 C   0  0
   14.3242   -8.2370    0.0000 C   0  0
   14.9324   -7.6817    0.0000 C   0  0
   14.5923   -6.9315    0.0000 C   0  0
   13.7739   -7.0233    0.0000 C   0  0
   15.3017   -6.5140    0.0000 C   0  0
   14.1751   -6.2147    0.0000 C   0  0
   14.5843   -5.5004    0.0000 O   0  0
   14.1702   -4.7890    0.0000 C   0  0
   14.5794   -4.0810    0.0000 C   0  0
   13.3520   -6.2174    0.0000 O   0  0
   16.0125   -6.0982    0.0000 N   0  0
  1 18  1  1
 19 16  1  0
  4 20  1  6
  3 21  1  1
  2 22  1  6
 10 15  1  0
  3  4  1  0
  6 13  1  0
 14 16  2  0
 12 23  1  1
  2  1  1  0
 12 24  1  0
  3  2  1  0
 24 25  2  0
  4  8  1  0
 25 26  1  0
 26 29  2  0
  5  4  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
  6  5  2  0
  7  1  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 11  5  1  0
 31 33  1  0
 12  1  1  0
 31 34  1  0
 13  9  1  0
 34 35  1  0
 14  6  1  0
 35 36  1  0
 15 12  1  0
 36 37  1  0
 16 17  1  0
 34 38  2  0
 17 11  2  0
 33 39  3  0
M  END

><pIC50 value against TTDS00250>
7.64397414280688

><pIC50 value against TTDS00242>
8.15989390554324

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    7.3667   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.1250    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  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.72124639904717

><pIC50 value against TTDS00242>
5.72124639904717

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -4.4075  -25.7072    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4086  -26.5342    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6942  -26.9468    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6960  -25.2947    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9809  -25.7036    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9821  -26.5316    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2695  -26.9444    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5513  -26.5337    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2672  -25.2883    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5511  -25.7070    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8326  -25.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8290  -24.4669    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5498  -24.0501    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2654  -24.4633    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1230  -26.9459    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1138  -24.0564    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6925  -27.7714    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5575  -27.3564    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8323  -26.1299    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1202  -25.7115    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
  8 19  1  0     0  0
  5  4  2  0     0  0
 11 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.34678748622466

><pIC50 value against TTDS00242>
6.32975414692588

$$$$

          11280715462D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
  5  4  1  0     0  0
 15 17  2  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.76955107862173

><pIC50 value against TTDS00242>
8.2839966563652

$$$$

  SciTegic03291108522D

 25 27  0  0  0  0            999 V2000
   -1.0342   -1.1317    0.0000 O   0  0
   -6.0355   -3.1942    0.0000 O   0  0
   -1.7487    1.7558    0.0000 N   0  0
   -1.7487    0.1058    0.0000 N   0  0
   -2.4631   -1.9567    0.0000 N   0  0
   -1.7487    2.5808    0.0000 C   0  0
   -1.7487   -0.7192    0.0000 C   0  0
   -1.0342    1.3433    0.0000 C   0  0
   -2.4631    1.3433    0.0000 C   0  0
   -1.0342    0.5183    0.0000 C   0  0
   -2.4631    0.5183    0.0000 C   0  0
   -3.1776   -2.3692    0.0000 C   0  0
   -2.4631   -1.1317    0.0000 C   0  0
   -4.6065   -3.1942    0.0000 C   0  0
   -2.4631    2.9933    0.0000 C   0  0
   -1.0342    2.9933    0.0000 C   0  0
   -3.1776   -3.1942    0.0000 C   0  0
   -3.8921   -1.9567    0.0000 C   0  0
   -3.8921   -3.6067    0.0000 C   0  0
   -4.6065   -2.3692    0.0000 C   0  0
   -5.3210   -3.6067    0.0000 C   0  0
   -2.4631    3.8183    0.0000 C   0  0
   -1.0342    3.8183    0.0000 C   0  0
   -1.7487    4.2308    0.0000 C   0  0
   -5.3210   -4.4317    0.0000 C   0  0
  1  7  2  0
  2 21  2  0
  3  6  1  0
  3  8  1  0
  3  9  1  0
  4  7  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 15  2  0
  6 16  1  0
  7 13  1  0
  8 10  1  0
  9 11  1  0
 12 17  2  0
 12 18  1  0
 14 19  2  0
 14 20  1  0
 14 21  1  0
 15 22  1  0
 16 23  2  0
 17 19  1  0
 18 20  2  0
 21 25  1  0
 22 24  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00250>
5.57790283686829

><pIC50 value against TTDS00242>
5.29943818710162

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.8567  -14.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578  -15.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435  -15.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453  -13.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305  -14.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257  -15.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389  -15.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574  -14.6984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474  -14.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399  -13.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145  -13.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068  -12.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234  -11.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519  -11.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720  -15.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058  -14.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216  -14.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165  -11.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  3  0  0  0  0 
 11 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
6.57839607313017

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3458   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4583   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -1.7750    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0708   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8583   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10 13  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13 16  2  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19  4  1  0     0  0
 20  6  1  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
  6  3  1  0     0  0
 24 20  2  0     0  0
 10 14  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715462D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.9042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    1.5958    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7 12  2  0     0  0
  8 13  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17 14  2  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
  8  3  2  0     0  0
  7  6  1  0     0  0
 17 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
7.03621217265444

$$$$

  CDK    9/16/09,9:20

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.5277  -16.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266  -15.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414  -15.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396  -16.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118  -15.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550  -16.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584  -15.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736  -15.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668  -16.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6623  -17.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866  -16.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891  -15.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371  -17.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054  -15.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161  -15.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319  -15.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5362  -14.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186  -14.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057  -14.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520  -14.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419  -14.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567  -14.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572  -13.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720  -12.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430  -12.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
  4 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 14  1  0  0  0  0 
  3  7  2  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  4  2  0  0  0  0 
 16 17  2  0  0  0  0 
  6  9  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 
  8 12  1  0  0  0  0 
 17 20  1  0  0  0  0 
 11  9  1  0  0  0  0 
  3 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  2  5  1  0  0  0  0 
 23 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.16749108729376

><pIC50 value against TTDS00242>
7.24412514432751

$$$$

  SciTegic01161211252D

 33 37  0  0  0  0            999 V2000
    5.5610  -18.4913    0.0000 C   0  0
    5.5598  -19.3168    0.0000 C   0  0
    6.2730  -19.7287    0.0000 C   0  0
    6.2712  -18.0795    0.0000 C   0  0
    6.9849  -18.4877    0.0000 C   0  0
    6.9883  -19.3188    0.0000 C   0  0
    7.7059  -19.7292    0.0000 O   0  0
    8.4247  -19.3130    0.0000 C   0  0  2  0  0  0
    8.9428  -16.6789    0.0000 O   0  0
    8.4221  -18.4866    0.0000 C   0  0
    7.6991  -18.0669    0.0000 C   0  0
    7.5713  -17.2038    0.0000 C   0  0
    8.1207  -16.6179    0.0000 C   0  0
    9.4342  -17.3345    0.0000 C   0  0
    9.2013  -18.1685    0.0000 C   0  0
    9.8064  -18.7850    0.0000 C   0  0
   10.6446  -18.5687    0.0000 C   0  0
   10.8743  -17.7306    0.0000 C   0  0
   10.2675  -17.1177    0.0000 C   0  0
   11.7149  -17.5101    0.0000 O   0  0
    9.1385  -19.7229    0.0000 C   0  0
    9.1367  -20.5462    0.0000 C   0  0
    9.8495  -20.9560    0.0000 C   0  0
   10.5625  -20.5428    0.0000 C   0  0
   10.5580  -19.7154    0.0000 C   0  0
    9.8446  -19.3093    0.0000 C   0  0
   11.2768  -20.9518    0.0000 O   0  0
   11.9882  -20.5378    0.0000 C   0  0
    4.8466  -19.7278    0.0000 O   0  0
   12.7025  -20.9467    0.0000 C   0  0
   13.4138  -20.5327    0.0000 C   0  0
   14.1282  -20.9417    0.0000 O   0  0
   13.4110  -19.7096    0.0000 O   0  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
  2 29  1  0
 10 11  2  0
 28 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 31 32  2  0
 14 15  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
6.23657200643706

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.8157  -14.1562    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9913  -14.1562    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5791  -13.4408    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9913  -12.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8157  -12.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2279  -12.0143    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0524  -12.0143    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4646  -12.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0524  -13.4408    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2279  -13.4408    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5791  -12.0143    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8157  -11.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7505  -13.4408    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3383  -14.1562    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4862  -14.1562    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8984  -13.4408    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4862  -12.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3383  -12.7255    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7228  -13.4408    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2890  -12.7255    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
  6 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 13 18  2  0     0  0
 16 19  1  0     0  0
  3 13  1  0     0  0
  8 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.10237290870956

><pIC50 value against TTDS00242>
5.75621808390621

$$$$

          11280715542D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   10.7196  -24.9670    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4323  -24.5537    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1485  -24.9633    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1488  -25.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9358  -26.0462    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4341  -26.2087    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7210  -25.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1066  -26.3446    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4400  -27.0989    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2604  -27.0148    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9354  -24.7075    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4202  -25.3747    0.0000 C   0  0  1  0  0  0           0  0  0
   14.2384  -25.2877    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5729  -24.5341    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0831  -23.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2666  -23.9570    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4151  -23.1104    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8288  -26.0850    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6548  -26.0862    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1925  -26.8313    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6775  -23.3651    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0893  -22.7769    0.0000 F   0  0  0  0  0  0           0  0  0
   13.2623  -22.7817    0.0000 F   0  0  0  0  0  0           0  0  0
   12.0905  -23.9462    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 18 19  1  0     0  0
  6  4  1  0     0  0
  5 20  2  0     0  0
  7  8  1  0     0  0
 16 21  1  0     0  0
  8  9  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
 21 23  1  0     0  0
 10  6  1  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
7.98296666070122

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.7010    0.3162    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6998   -0.5099    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4135   -0.9220    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4117    0.7283    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1259    0.3198    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1248   -0.5073    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8366   -0.9196    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5541   -0.5094    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8390    0.7347    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5543    0.3164    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2721    0.7267    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2757    1.5552    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5555    1.9715    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8408    1.5588    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9862   -0.9211    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9900    1.9653    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4151   -1.7457    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2666   -0.9227    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9835    0.3119    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5558    2.7952    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1278    1.9714    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  2  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
  5  4  2  0     0  0
 13 20  1  0     0  0
  4  1  1  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.65757731917779

><pIC50 value against TTDS00242>
6.22402566887063

$$$$

          11280714522D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
  3  9  1  1     0  0
 10 21  1  0     0  0
 11  1  2  0     0  0
  4 12  1  1     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 12  2  0     0  0
 27 12  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
  2  3  1  0     0  0
 15  7  1  0     0  0
 31 33  2  0     0  0
 17 19  1  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5

><pIC50 value against TTDS00242>
6.27490547891853

$$$$

  SciTegic01161211243D

 17 18  0  0  0  0            999 V2000
   -5.0889   -3.4375    0.0000 C   0  0
   -5.0901   -4.2648    0.0000 C   0  0
   -4.3753   -4.6777    0.0000 C   0  0
   -3.6588   -4.2644    0.0000 N   0  0
   -3.6617   -3.4338    0.0000 C   0  0
   -4.3771   -3.0247    0.0000 C   0  0
   -2.9488   -3.0186    0.0000 C   0  0
   -2.2328   -3.4284    0.0000 C   0  0
   -1.5198   -3.0133    0.0000 C   0  0
   -0.8054   -3.4265    0.0000 C   0  0
   -0.0930   -3.0120    0.0000 C   0  0
   -0.0957   -2.1861    0.0000 C   0  0
   -0.8167   -1.7765    0.0000 C   0  0
   -1.5262   -2.1933    0.0000 C   0  0
    0.6167   -1.7700    0.0000 O   0  0
   -5.8049   -4.6768    0.0000 O   0  0
   -2.2296   -4.2534    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
 12 15  1  0
  3  4  2  0
  2 16  1  0
  7  8  1  0
  8 17  1  0
M  END

><pIC50 value against TTDS00250>
6.76955107862173

><pIC50 value against TTDS00242>
6.35654732351381

$$$$

          11280715522D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
   -5.9859   -5.9430    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9872   -6.7704    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2744   -7.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2763   -5.5304    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -5.9390    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5578   -6.7658    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7713   -7.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7723   -5.6831    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2870   -6.3573    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4650   -6.2746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1220   -5.5186    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6072   -4.8445    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4356   -4.9262    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2677   -4.0928    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.7054   -7.1818    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8821   -7.0657    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2963   -7.7700    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8923   -8.4780    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0754   -8.4821    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6644   -7.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -7.0674    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9184   -4.2575    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6615   -3.4731    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3274   -2.9863    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9961   -3.4691    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7435   -4.2543    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  2  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  5  6  1  0     0  0
 13 22  1  0     0  0
 22 23  2  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
6.41005039867429

$$$$

          11280714562D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -3.0750   -1.5667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7333   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.7333    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9958   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.8583    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 26  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  3  1  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 23  1  0     0  0
 19 11  1  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 14  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  4  1  0     0  0
 18 24  2  0     0  0
  9 14  1  0     0  0
 17 19  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
8.82390874094432

$$$$

  SciTegic02161213582D

 38 41  0  0  0  0            999 V2000
   -0.4331    3.7738    0.0000 Cl  0  0
    1.3144   -2.3690    0.0000 S   0  0
    2.0681   -2.0334    0.0000 O   0  0
    0.5607   -2.7046    0.0000 O   0  0
   -1.4826   -1.3566    0.0000 O   0  5
   -1.3333    0.0645    0.0000 O   0  0
    3.1047   -1.1204    0.0000 O   0  0
    1.7993   -1.7016    0.0000 O   0  0
    1.0189    4.0038    0.0000 N   0  0
    1.6499   -3.1227    0.0000 N   0  0
    1.6864    3.5189    0.0000 N   0  0
   -0.9977   -0.6892    0.0000 N   0  3
   -0.0279    0.6457    0.0000 N   0  0
    0.4571    1.3131    0.0000 N   0  0
    0.9788   -1.6153    0.0000 C   0  0
    0.6064    2.7343    0.0000 C   0  0
    0.3515    3.5189    0.0000 C   0  0
   -0.1772   -0.7754    0.0000 C   0  0
    0.3077   -0.1080    0.0000 C   0  0
    0.1583   -1.5291    0.0000 C   0  0
    1.4314    2.7343    0.0000 C   0  0
    2.4704   -3.2089    0.0000 C   0  0
    1.4637   -0.9479    0.0000 C   0  0
    1.0189    4.8288    0.0000 C   0  0
    1.1282   -0.1942    0.0000 C   0  0
    2.9553   -2.5415    0.0000 C   0  0
    0.1215    2.0668    0.0000 C   0  0
    2.8060   -3.9626    0.0000 C   0  0
    0.3045    5.2413    0.0000 C   0  0
    1.7334    5.2413    0.0000 C   0  0
    2.6198   -1.7878    0.0000 C   0  0
    3.7758   -2.6277    0.0000 C   0  0
    1.9164    2.0668    0.0000 C   0  0
    3.6265   -4.0488    0.0000 C   0  0
    4.1114   -3.3814    0.0000 C   0  0
    0.3045    6.0663    0.0000 C   0  0
    1.7334    6.0663    0.0000 C   0  0
    1.0189    6.4788    0.0000 C   0  0
  1 17  1  0
  2  3  2  0
  2  4  2  0
  2 10  1  0
  2 15  1  0
  5 12  1  0
  6 12  2  0
  7 31  2  0
  8 31  1  0
  9 11  1  0
  9 17  1  0
  9 24  1  0
 10 22  1  0
 11 21  2  0
 12 18  1  0
 14 13  1  0
 13 19  1  0
 14 27  2  3
 15 20  1  0
 15 23  2  0
 16 17  2  0
 16 21  1  0
 16 27  1  0
 18 19  1  0
 18 20  2  0
 19 25  2  0
 21 33  1  0
 22 26  1  0
 22 28  2  0
 23 25  1  0
 24 29  2  0
 24 30  1  0
 26 31  1  0
 26 32  2  0
 28 34  1  0
 29 36  1  0
 30 37  2  0
 32 35  1  0
 34 35  2  0
 36 38  2  0
 37 38  1  0
M  CHG  2   5  -1  12   1
M  END

><pIC50 value against TTDS00250>
5.13903107760585

><pIC50 value against TTDS00242>
5.16523288913073

$$$$

          11280715112D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    2.2042   -0.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9292   -0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2042   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -1.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    0.7583    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7750   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  2  6  1  6     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
  4 10  1  6     0  0
 11 24  1  0     0  0
 12  6  2  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  7  2  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19 21  2  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  3  4  1  0     0  0
 20 15  1  0     0  0
 13 14  2  0     0  0
 22 19  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.79048498545737

><pIC50 value against TTDS00242>
8.05551732784983

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 38  0     1  0            999 V2000
   -1.9333    0.8708    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6417   -0.6167    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9208   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.0000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2458    0.4833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2333   -0.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6083   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 10  1  0     0  0
  2  4  1  6     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9 25  1  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
  6 12  1  6     0  0
  7 13  1  6     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 29  1  0     0  0
 24 21  2  0     0  0
 25 33  1  0     0  0
 26 20  2  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 19  2  0     0  0
 30 23  1  0     0  0
 31 21  1  0     0  0
 32 22  1  0     0  0
 33 30  1  0     0  0
  7  3  1  0     0  0
 16 24  1  0     0  0
 27 22  2  0     0  0
 28 23  2  0     0  0
  5 14  1  0     0  0
  5  4  1  6     0  0
M  END

><pIC50 value against TTDS00250>
7.2518119729938

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

  SciTegic03291108512D

 22 23  0  0  0  0            999 V2000
   -1.9954    0.8455    0.0000 S   0  0
   -0.0708   -0.2944    0.0000 S   0  0
   -1.8558   -0.4820    0.0000 S   0  0
   -0.2104    1.0331    0.0000 S   0  0
   -3.4635    0.9225    0.0000 S   0  0
    1.3973   -0.3714    0.0000 S   0  0
   -6.3214    0.0975    0.0000 N   0  0
    4.2552    0.4536    0.0000 N   0  0
   -1.4433    0.2324    0.0000 C   0  0
   -0.6229    0.3187    0.0000 C   0  0
   -2.7491    0.5100    0.0000 C   0  0
    0.6828    0.0411    0.0000 C   0  0
   -2.6628   -0.3105    0.0000 C   0  0
    0.5966    0.8616    0.0000 C   0  0
   -3.2759   -0.8625    0.0000 C   0  0
    1.2097    1.4137    0.0000 C   0  0
   -4.1780    0.5100    0.0000 C   0  0
    2.1118    0.0411    0.0000 C   0  0
   -4.8925    0.9225    0.0000 C   0  0
    2.8263   -0.3714    0.0000 C   0  0
   -5.6069    0.5100    0.0000 C   0  0
    3.5407    0.0411    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  2 10  1  0
  2 12  1  0
  3  9  1  0
  3 13  1  0
  4 10  1  0
  4 14  1  0
  5 11  1  0
  5 17  1  0
  6 12  1  0
  6 18  1  0
  7 21  3  0
  8 22  3  0
  9 10  2  0
 11 13  2  0
 12 14  2  0
 13 15  1  0
 14 16  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00250>
6.88919100279226

><pIC50 value against TTDS00242>
5.29203913465215

$$$$

          11280715202D 1   1.00000     0.00000     0

 43 49  0     0  0            999 V2000
    5.0375   -1.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1250   -4.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6625   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -4.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -5.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4375   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8042   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -7.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6917   -6.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0250   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3500   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5542   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -8.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 11  2  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 16  2  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 15  1  0     0  0
 22  1  1  0     0  0
 23  3  2  0     0  0
 24  4  2  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 19  1  0     0  0
 28 12  1  0     0  0
 29 18  1  0     0  0
 30 20  1  0     0  0
 31 25  2  0     0  0
 32 13  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 21  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 26  1  0     0  0
 41 26  1  0     0  0
 42 43  1  0     0  0
 43 33  2  0     0  0
  7  8  2  0     0  0
  6  9  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 42 32  2  0     0  0
 27 34  2  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715432D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.5750   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5125   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458    1.3625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6875    4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250    3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    4.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6833   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1083    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 24  2  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21  6  2  0     0  0
 22 10  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 11  2  0     0  0
 28 11  1  0     0  0
 29 30  1  0     0  0
 30 13  2  0     0  0
 31 22  1  0     0  0
 32 34  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 31  1  0     0  0
 36 29  1  0     0  0
 37 32  1  0     0  0
 38 10  1  0     0  0
 39 38  2  0     0  0
 40 39  1  0     0  0
  4  3  1  0     0  0
 15 23  1  0     0  0
 29 12  2  0     0  0
 32 33  2  0     0  0
  8 16  1  0     0  0
 40 31  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.43179827593301

><pIC50 value against TTDS00242>
9.33724216831843

$$$$

          11280715522D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    6.2176  -26.7850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2163  -27.6112    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9282  -28.0235    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9263  -26.3728    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6432  -26.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6438  -27.6066    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4293  -27.8613    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4284  -26.5253    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9131  -27.1986    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7340  -27.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0765  -26.3612    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5919  -25.6879    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7646  -25.7694    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9310  -24.9372    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5024  -28.0221    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3173  -27.9061    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2825  -25.1016    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9022  -28.6176    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3108  -29.3330    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8957  -30.0444    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375  -24.3225    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8726  -23.8364    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2047  -24.3185    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4570  -25.1026    0.0000 O   0  0  0  0  0  0           0  0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
 17 21  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
6.70774392864352

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 N   0  3  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8542    0.0000 O   0  5  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3292   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10 19  2  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 29  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 24  2  0     0  0
 24 11  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 14  1  0     0  0
 33 14  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  3  4  1  0     0  0
 25 27  2  0     0  0
  9 23  1  0     0  0
 20 10  1  0     0  0
 36 35  1  0     0  0
M  CHG  2   6   1  12  -1
M  END

><pIC50 value against TTDS00250>
6.30102999566398

><pIC50 value against TTDS00242>
6.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 25  0     0  0            999 V2000
    6.9542   -2.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1750   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19  8  1  0     0  0
 20 16  1  0     0  0
 21 19  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  8 11  2  0     0  0
 15 21  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

  SciTegic07111213582D

 20 22  0  0  0  0            999 V2000
   -1.9128   -0.0618    0.0000 C   0  0
   -2.6273   -0.4743    0.0000 C   0  0
   -2.6273   -1.2993    0.0000 C   0  0
   -3.3418   -1.7118    0.0000 O   0  0
   -1.9128   -1.7118    0.0000 C   0  0
   -1.1984   -1.2993    0.0000 C   0  0
   -1.1984   -0.4743    0.0000 C   0  0
   -0.4839   -0.0618    0.0000 C   0  0
    0.2306   -0.4743    0.0000 O   0  0
   -0.4839    0.7632    0.0000 C   0  0
    0.2306    1.1757    0.0000 C   0  0
    0.2306    2.0007    0.0000 O   0  0
    0.9450    0.7632    0.0000 C   0  0
    0.9450   -0.0618    0.0000 C   0  0
    1.6595   -0.4743    0.0000 C   0  0
    2.3740   -0.0618    0.0000 C   0  0
    3.0884   -0.4743    0.0000 O   0  0
    2.3740    0.7632    0.0000 C   0  0
    1.6595    1.1757    0.0000 C   0  0
    1.6595    2.0007    0.0000 O   0  0
  2  1  2  0
  1  7  1  0
  2  3  1  0
  3  4  1  0
  5  3  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10  8  2  0
 14  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  2  0
 19 13  1  0
 15 14  1  0
 15 16  2  0
 16 17  1  0
 18 16  1  0
 18 19  2  0
 19 20  1  0
M  END

><pIC50 value against TTDS00250>
6.88605664769316

><pIC50 value against TTDS00242>
5.90204892900585

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.3844   -0.5151    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5594   -0.5151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1469    0.2008    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5594    0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3844    0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7969    1.6284    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6219    1.6284    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0344    0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6219    0.2008    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7969    0.2008    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1469    1.6284    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3177    0.2008    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9052   -0.5151    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0802   -0.5151    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3323    0.2008    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0802    0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9052    0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1573    0.2008    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8594    0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3844    2.3442    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 15 18  1  0     0  0
  3 12  1  0     0  0
  8 19  1  0     0  0
  6 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
5.57905459407803

$$$$

          11280715282D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.9292   -3.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -3.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6500   -4.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1375   -3.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -4.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 13  1  0     0  0
 12 18  2  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 14 11  2  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.53760200210104

$$$$

          11280714542D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.5000   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
  5  2  1  0     0  0
 15 19  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.7639  -21.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651  -22.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503  -22.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521  -20.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367  -21.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364  -22.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460  -22.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576  -21.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464  -21.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359  -21.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238  -22.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005  -22.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135  -21.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036  -20.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265  -20.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785  -20.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061  -20.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2385  -21.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.62160209905186

><pIC50 value against TTDS00242>
5.27736607746619

$$$$

  SciTegic03291108512D

 26 30  0  0  0  0            999 V2000
   -5.3136    2.1212    0.0000 Br  0  0
    0.3344   -0.9738    0.0000 O   0  0
    1.7865    1.5413    0.0000 O   0  0
   -3.8616    1.8912    0.0000 O   0  0
    0.8613    0.3988    0.0000 N   0  0
   -2.0667    0.5563    0.0000 N   0  0
   -2.0667    1.8912    0.0000 N   0  0
    0.1468    0.8113    0.0000 C   0  0
    0.9475   -0.4217    0.0000 C   0  0
    1.6150    0.7343    0.0000 C   0  0
    1.7545   -0.5933    0.0000 C   0  0
    2.1670    0.1212    0.0000 C   0  0
   -1.2821    0.8113    0.0000 C   0  0
   -1.2821    1.6363    0.0000 C   0  0
   -0.5677    0.3988    0.0000 C   0  0
   -2.5517    1.2238    0.0000 C   0  0
    0.1468    1.6363    0.0000 C   0  0
   -3.3767    1.2238    0.0000 C   0  0
   -0.5677    2.0488    0.0000 C   0  0
    2.1670   -1.3077    0.0000 C   0  0
    2.9920    0.1212    0.0000 C   0  0
   -3.8616    0.5563    0.0000 C   0  0
    2.9920   -1.3077    0.0000 C   0  0
    3.4045   -0.5933    0.0000 C   0  0
   -4.6462    1.6363    0.0000 C   0  0
   -4.6462    0.8113    0.0000 C   0  0
  1 25  1  0
  2  9  2  0
  3 10  2  0
  4 18  1  0
  4 25  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
  6 13  1  0
  6 16  2  0
  7 14  1  0
  7 16  1  0
  8 15  1  0
  8 17  2  0
  9 11  1  0
 10 12  1  0
 11 12  1  0
 11 20  2  0
 12 21  2  0
 13 14  1  0
 13 15  2  0
 14 19  2  0
 16 18  1  0
 17 19  1  0
 18 22  2  0
 20 23  1  0
 21 24  1  0
 22 26  1  0
 23 24  2  0
 25 26  2  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.04787330735224

$$$$

          11280715132D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    5.8375   -3.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -2.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4042   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
  3  4  1  0     0  0
 19 22  2  0     0  0
 12 11  2  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.00436480540245

><pIC50 value against TTDS00242>
7.52578373592374

$$$$

          11280715172D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 25  2  0     0  0
 14 13  2  0     0  0
 10  9  1  0     0  0
 12 11  1  0     0  0
 27 26  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.52432881167557

><pIC50 value against TTDS00242>
6.52432881167557

$$$$

  SciTegic12111209592D

 34 38  0  0  0  0            999 V2000
    0.4000   -3.0375    0.0000 C   0  0
    0.8167   -2.4667    0.0000 C   0  0
    0.4042   -1.8875    0.0000 S   0  0
   -0.2708   -2.1042    0.0000 C   0  0
   -0.2750   -2.8125    0.0000 C   0  0
    0.3917   -3.7500    0.0000 C   0  0
    1.5292   -2.4667    0.0000 C   0  0
   -0.8875   -1.7417    0.0000 C   0  0
   -0.8875   -3.1667    0.0000 C   0  0
    1.0000   -4.1042    0.0000 C   0  0
    4.6667   -4.8625    0.0000 N   0  0
   -0.2333   -4.0917    0.0000 O   0  0
    1.8792   -1.8542    0.0000 C   0  0
    1.8667   -3.0792    0.0000 C   0  0
    0.9875   -4.8125    0.0000 C   0  0
    1.6167   -3.7542    0.0000 C   0  0
   -1.5000   -2.1000    0.0000 C   0  0
   -1.5000   -2.8125    0.0000 C   0  0
    2.9417   -2.4792    0.0000 C   0  0
    2.2167   -4.8292    0.0000 C   0  0
    2.5917   -1.8625    0.0000 C   0  0
    2.5792   -3.0917    0.0000 C   0  0
    2.2250   -4.1167    0.0000 C   0  0
    1.5917   -5.1750    0.0000 C   0  0
    2.8250   -5.1917    0.0000 O   0  0
    4.0500   -5.2042    0.0000 C   0  0
   -2.1125   -1.7417    0.0000 O   0  0
    3.6500   -2.4792    0.0000 O   0  0
    3.4417   -4.8417    0.0000 C   0  0
    5.2750   -5.2292    0.0000 C   0  0
    4.6750   -4.1542    0.0000 C   0  0
    5.2917   -3.8042    0.0000 C   0  0
    5.8917   -4.8792    0.0000 C   0  0
    5.9000   -4.1667    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  5  1  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  4  2  0
  9  5  2  0
 10  6  1  0
 11 26  1  0
 12  6  2  0
 13  7  2  0
 14  7  1  0
 15 10  1  0
 16 10  2  0
 17 18  2  0
 18  9  1  0
 19 22  1  0
 20 23  2  0
 21 13  1  0
 22 14  2  0
 23 16  1  0
 24 15  2  0
 25 20  1  0
 26 29  1  0
 27 17  1  0
 28 19  1  0
 29 25  1  0
 30 11  1  0
 31 11  1  0
 32 31  1  0
 33 30  1  0
 34 33  1  0
  3  4  1  0
 20 24  1  0
 17  8  1  0
 19 21  2  0
 34 32  1  0
M  END

><pIC50 value against TTDS00250>
9.69897000433602

><pIC50 value against TTDS00242>
10.5228787452803

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   10.4319  -11.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1438  -10.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8591  -11.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8594  -12.1353    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6455  -12.3904    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1456  -12.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4333  -12.1389    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8197  -12.6885    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1527  -13.4419    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9721  -13.3579    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6451  -11.0533    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1293  -11.7197    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9466  -11.6328    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2807  -10.8801    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7915  -10.2135    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9759  -10.3037    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1231   -9.4581    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5375  -12.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4880   -9.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3625  -12.4304    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7760  -11.7165    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6010  -11.7177    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
 20 21  1  0     0  0
  8  9  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
5.97881070093006

$$$$

          11280715542D 1   1.00000     0.00000     0

 18 21  0     1  0            999 V2000
   -3.9861    0.4409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9873   -0.3850    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2737   -0.7971    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2755    0.8530    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5614    0.4445    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5611   -0.3804    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7764   -0.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7768    0.6997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2912    0.0283    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4715    0.1126    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1309    0.8674    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6165    1.5388    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4427    1.4556    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2792    2.2902    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2745    0.1580    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8859   -0.6821    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9262    2.1222    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7009   -0.7962    0.0000 O   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  1     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 11 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
 16 15  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
  1  2  1  0     0  0
  5  4  1  0     0  0
  2 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
6.1007268126824

$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.9902    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175    1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    0.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6965    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9304   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7546   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1677    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7505    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9277    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9927    0.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9898   -1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5174   -0.7482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 11 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
7.0087739243075

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -1.0000    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    1.6583    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7542    1.4083    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.1458    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7083   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0000   -2.0542    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
  3  4  1  0     0  0
  7  9  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.48148606012211

><pIC50 value against TTDS00242>
6.47495519296316

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.4917    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.3625   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250    0.0458    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10 12  2  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18 20  2  0     0  0
 19  4  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
  7  8  2  0     0  0
 18 13  1  0     0  0
  4  9  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.44369749923271

><pIC50 value against TTDS00242>
6.10623823794206

$$$$

          08180812472D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
   18.5067  -17.7452    0.0000 C   0  0  2  0  0  0           0  0  0
   19.3305  -17.7452    0.0000 C   0  0  1  0  0  0           0  0  0
   18.9186  -17.0301    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0907  -18.4567    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2668  -18.4521    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4986  -19.1725    0.0000 N   0  0  3  0  0  0           0  0  0
   18.0827  -19.8837    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3224  -19.1771    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7303  -19.8928    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4906  -20.5993    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7911  -17.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7928  -16.5065    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0779  -16.0947    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0815  -17.7466    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0437  -18.1576    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7574  -17.7460    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3661  -17.3386    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3589  -16.5116    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5702  -16.2629    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0899  -16.9362    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5819  -17.6010    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  2  0     0  0
  1 11  1  0     0  0
  2  1  1  0     0  0
 11 12  2  0     0  0
  4  6  1  0     0  0
 12 13  1  0     0  0
 13 18  2  0     0  0
  3  2  1  0     0  0
 17 14  2  0     0  0
 14 11  1  0     0  0
  6  7  1  0     0  0
  2 15  1  1     0  0
  1  3  1  0     0  0
 15 16  1  0     0  0
 17 18  1  0     0  0
  6  8  1  0     0  0
  1  4  1  1     0  0
  8  9  1  0     0  0
  7 10  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.2569   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557   -5.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9688   -3.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846   -4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6890   -5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772   -5.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9601   -4.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4702   -4.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7812   -4.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4306   -4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0099   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1871   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0211   -5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1978   -5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5410   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4161   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8208   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1348   -3.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6969   -2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2556   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 11 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.79588001734407

><pIC50 value against TTDS00242>
5.30102999566398

$$$$

          11280714572D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.4917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1875   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10 26  1  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18 21  2  0     0  0
 19 24  1  0     0  0
 20 17  2  0     0  0
 21 14  1  0     0  0
 22 13  2  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 19  1  0     0  0
 26 29  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 25  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  6  1  0     0  0
 19 23  2  0     0  0
 12 20  1  0     0  0
 18 22  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

          11280715482D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.7125    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.5833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8042    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    3.5583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875    3.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    4.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8000    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    3.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 10  2  0     0  0
 15 13  2  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 15  1  0     0  0
 19 29  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 15  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  7  8  2  0     0  0
  3  6  1  0     0  0
 12 18  2  0     0  0
 14 17  1  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.7851561519523

><pIC50 value against TTDS00242>
7.50584540598156

$$$$

          11280715422D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -1.9958   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -0.2167    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0000    1.0208    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2750    0.6083    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.4542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4333    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8625    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.7458    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  6     0  0
  4  8  1  6     0  0
  9 26  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 19  2  0     0  0
 17 22  2  0     0  0
 18 24  2  0     0  0
 19 11  1  0     0  0
  3 20  1  1     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 12  2  0     0  0
 24 13  1  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 20  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
  3 36  1  6     0  0
  3  4  1  0     0  0
 16 10  1  0     0  0
 18 23  1  0     0  0
 17 21  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.76700388960785

><pIC50 value against TTDS00242>
7.85387196432176

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
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    1.4148    0.0442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1293    0.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -1.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
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 33 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715282D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.5667   -5.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2875   -5.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5667   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2792   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7750   -5.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2917   -6.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0000   -5.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -6.5042    0.0000 F   0  0  0  0  0  0           0  0  0
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    2.1417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
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  9  2  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
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 21 19  2  0     0  0
 22 14  1  0     0  0
 23 15  1  0     0  0
 14 17  1  0     0  0
 20 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
7.3767507096021

$$$$

          11280715542D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -3.5344   -0.3607    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8192    0.0537    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1047   -0.3575    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1004   -1.1831    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3150   -1.4355    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3219   -0.0970    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8327   -0.7649    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0134   -0.6787    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3225    0.0786    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1630    0.7503    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9882    0.6572    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1705    1.5015    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8176   -1.6018    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5389   -1.1881    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.8100   -2.4989    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9873   -2.4087    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4274   -1.4257    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4802    1.3255    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.1478    2.0797    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6338    2.7453    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
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 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  2  0     0  0
 20 21  1  0     0  0
 13  4  2  0     0  0
 21 22  1  0     0  0
  3  2  2  0     0  0
 19 23  1  0     0  0
  2  1  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.23657200643706

><pIC50 value against TTDS00242>
5.92885470954892

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    0.6167   -1.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1083   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8208   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    3.8583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5458   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    2.2083    0.0000 C   0  0  3  0  0  0           0  0  0
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   -0.8208    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7833    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.2625   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  8  2  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
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 13 12  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 11  1  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25  6  1  0     0  0
 26  9  1  0     0  0
 27  9  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
  4  3  1  0     0  0
 30 29  1  0     0  0
 12 16  2  0     0  0
 22 23  2  0     0  0
  6 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.34678748622466

><pIC50 value against TTDS00242>
7.34678748622466

$$$$

          11280715432D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.6000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.5542    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0833    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    2.6333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    1.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    4.0750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8583    5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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 29 12  2  0     0  0
 32 35  2  0     0  0
  9 18  1  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.49349496759513

><pIC50 value against TTDS00242>
8.76447155309245

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
   -2.0750    0.8000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0708   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875    0.4083    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3833   -0.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7583    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -0.3542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    0.6458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7083    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4375   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8000    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0250   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 30  1  0     0  0
  8  5  2  0     0  0
  9 13  1  0     0  0
 10 14  1  0     0  0
  3 11  1  6     0  0
  4 12  1  6     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  6  2  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22  8  1  0     0  0
 23 27  2  0     0  0
 24 29  2  0     0  0
 25 22  2  0     0  0
 26 18  2  0     0  0
 27 19  1  0     0  0
 28 20  2  0     0  0
 29 21  1  0     0  0
 30 34  1  0     0  0
 31 24  1  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34 31  1  0     0  0
  4  2  1  0     0  0
 17 25  1  0     0  0
 26 23  1  0     0  0
 28 24  1  0     0  0
  9 10  1  0     0  0
 15 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.07058107428571

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -4.1799  -21.7934    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1811  -22.6214    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4657  -23.0346    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7486  -22.6210    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7515  -21.7897    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4675  -21.3802    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7722  -24.2474    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4718  -23.8123    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1985  -24.2025    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2241  -25.0287    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5169  -25.4630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7930  -25.0702    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0319  -23.0306    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0446  -23.8561    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2429  -22.7877    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7679  -23.4629    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2653  -24.1211    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9436  -24.8789    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250  -24.9794    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3710  -24.3162    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0466  -23.5611    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8951  -21.3806    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13 14  2  0     0  0
  6  1  1  0     0  0
  4 13  1  0     0  0
  1  2  2  0     0  0
 14 17  1  0     0  0
 16 15  1  0     0  0
 15 13  1  0     0  0
 14  7  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  4  5  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  9 10  2  0     0  0
  1 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.44977164694491

><pIC50 value against TTDS00242>
5.08039897621589

$$$$

  SciTegic03291108482D

 38 40  0  0  1  0            999 V2000
    6.1059   -2.9669    0.0000 F   0  0
    3.2480   -3.7919    0.0000 O   0  0
    6.1059   -7.9169    0.0000 O   0  0
    3.9625   -5.0294    0.0000 O   0  0
    4.6770   -7.9169    0.0000 O   0  0
    8.2493   -5.0294    0.0000 O   0  0
   12.5362   -5.0294    0.0000 O   0  0
    4.6770   -3.7919    0.0000 N   0  0
    8.9638   -3.7919    0.0000 N   0  0
   11.1072   -4.2044    0.0000 N   0  0
    5.3915   -4.2044    0.0000 C   0  0
    5.3915   -5.0294    0.0000 C   0  0
    6.1059   -3.7919    0.0000 C   0  0
    5.3915   -6.6794    0.0000 C   0  0
    6.1059   -5.4419    0.0000 C   0  0
    4.6770   -5.4419    0.0000 C   0  0
    6.1059   -6.2669    0.0000 C   0  0
    4.6770   -6.2669    0.0000 C   0  0
    6.8204   -4.2044    0.0000 C   0  0
    3.9625   -4.2044    0.0000 C   0  0
    7.5349   -3.7919    0.0000 C   0  0  2  0  0  0
    5.3915   -7.5044    0.0000 C   0  0
    8.2493   -4.2044    0.0000 C   0  0
    2.5336   -4.2044    0.0000 C   0  0
    7.5349   -2.9669    0.0000 C   0  0
    1.8191   -3.7919    0.0000 C   0  0
    9.6783   -4.2044    0.0000 C   0  0
   10.3928   -3.7919    0.0000 C   0  0
    1.1046   -4.2044    0.0000 C   0  0
    1.8191   -2.9669    0.0000 C   0  0
    6.1059   -8.7419    0.0000 C   0  0
   11.1072   -5.0294    0.0000 C   0  0
   11.8217   -3.7919    0.0000 C   0  0
    0.3902   -3.7919    0.0000 C   0  0
    1.1046   -2.5544    0.0000 C   0  0
   11.8217   -5.4419    0.0000 C   0  0
   12.5362   -4.2044    0.0000 C   0  0
    0.3902   -2.9669    0.0000 C   0  0
  1 13  1  0
  2 20  1  0
  2 24  1  0
  3 22  1  0
  3 31  1  0
  4 20  2  0
  5 22  2  0
  6 23  2  0
  7 36  1  0
  7 37  1  0
  8 11  1  0
  8 20  1  0
  9 23  1  0
  9 27  1  0
 10 28  1  0
 10 32  1  0
 10 33  1  0
 11 12  1  0
 11 13  1  0
 12 15  2  0
 12 16  1  0
 13 19  2  0
 14 17  2  0
 14 18  1  0
 14 22  1  0
 15 17  1  0
 16 18  2  0
 19 21  1  0
 21 23  1  0
 21 25  1  1
 24 26  1  0
 26 29  2  0
 26 30  1  0
 27 28  1  0
 29 34  1  0
 30 35  2  0
 32 36  1  0
 33 37  1  0
 34 38  2  0
 35 38  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715482D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.2792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.5750    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.7042   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 14  1  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
  4  3  1  0     0  0
 18 16  2  0     0  0
 14 15  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
7.22914798835786

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.5000   -1.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    3.9083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    2.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5000    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    3.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0833   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7 22  1  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13 17  1  0     0  0
 14 13  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23  8  2  0     0  0
 24 12  1  0     0  0
 25  9  1  0     0  0
 26  4  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29  7  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
  5  3  1  0     0  0
 31 23  1  0     0  0
 13 18  2  0     0  0
 24 25  2  0     0  0
  7 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.98296666070122

><pIC50 value against TTDS00242>
7.50863830616573

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.8667   -3.1000    0.0000 N   0  3  0  0  0  0           0  0  0
    2.8667   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.5125    0.0000 O   0  5  0  0  0  0           0  0  0
    3.5792   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1333    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 12  2  0     0  0
  6  4  2  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13 14  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 18  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
  4 13  1  0     0  0
  5  6  1  0     0  0
 17 19  1  0     0  0
M  CHG  2   1   1   9  -1
M  END

><pIC50 value against TTDS00250>
6.70114692359029

><pIC50 value against TTDS00242>
6.14935376481693

$$$$

          11280715112D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    3.3625   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0875   -1.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0875   -2.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6500   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -3.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8000   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 21  1  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 16  2  0     0  0
 15 19  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 17  2  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
  2  3  1  0     0  0
 14  7  1  0     0  0
 18 15  1  0     0  0
 33 31  2  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.22184874961636

><pIC50 value against TTDS00242>
8.13076828026902

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
    3.2185   -6.8027    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9311   -6.3895    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6472   -6.7991    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6474   -7.6264    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4343   -7.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9329   -8.0442    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2199   -7.6301    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6056   -8.1801    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9390   -8.9344    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7592   -8.8503    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4339   -6.5433    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9186   -7.2104    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7367   -7.1234    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0713   -6.3700    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5815   -5.7026    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7651   -5.7929    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9135   -4.9464    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3272   -7.9206    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2768   -5.1269    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7423   -4.3752    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6072   -5.6104    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9276   -4.6256    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1531   -7.9218    0.0000 C   0  0  0  0  0  0           0  0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 19 20  1  0     0  0
  7  8  1  0     0  0
 19 21  1  0     0  0
  8  9  1  0     0  0
 19 22  1  0     0  0
  9 10  2  0     0  0
 18 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.22184874961636

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.5000   -2.2750    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2208   -1.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9333   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6250    3.1083    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2208   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.2792    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2083    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9125    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0792   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3458    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208    3.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583    3.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 27  1  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 23  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
  3  5  2  0     0  0
 31 15  2  0     0  0
 19 21  2  0     0  0
 16 17  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.9100948885606

><pIC50 value against TTDS00242>
8.523

$$$$

          11280715362D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.3750   -0.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750   -1.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9125   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2625   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375    0.3208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.9708    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15 10  2  0     0  0
 16  9  2  0     0  0
 17 18  1  0     0  0
 18 22  2  0     0  0
 19 17  2  0     0  0
 20 13  1  0     0  0
 21 25  2  0     0  0
 22 26  1  0     0  0
 23 12  1  0     0  0
 24  8  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 28  1  0     0  0
 28 17  1  0     0  0
  3  9  1  0     0  0
  6 12  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714522D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.0667   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2167   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12 10  2  0     0  0
 13  3  1  0     0  0
 14 27  1  0     0  0
 15  8  1  0     0  0
 16  5  2  0     0  0
 17  9  2  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 21  1  0     0  0
 26  8  1  0     0  0
 27 29  1  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 17 11  1  0     0  0
  4  5  1  0     0  0
 23 21  1  0     0  0
 15 18  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.67778070526608

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    6.7500   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10 15  1  0     0  0
 11 10  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 11  1  0     0  0
  3  4  1  0     0  0
 22 21  1  0     0  0
 16 10  2  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.42021640338319

><pIC50 value against TTDS00242>
8.13667713987954

$$$$

          11280715532D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.5791   -4.3209    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5779   -5.1464    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2891   -5.5584    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2871   -3.9090    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0036   -4.3168    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0041   -5.1418    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7890   -5.3963    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7881   -4.0615    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2723   -4.7341    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0924   -4.6516    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4348   -3.8974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9505   -3.2247    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1240   -3.3061    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2893   -2.4747    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1355   -5.5570    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6762   -5.4411    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2614   -6.1519    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6697   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4927   -6.8704    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.72584215073632

><pIC50 value against TTDS00242>
5.19044028536473

$$$$

          11280716012D 1   1.00000     0.00000     0

 75 83  0     1  0            999 V2000
    3.2292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.9083    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3000   -0.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.1708    0.3000    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7083   -0.0125    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1000    0.2833    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2292   -0.8167    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6333   -0.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3000   -1.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    1.2250    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7083   -0.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6292    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.1625    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -0.6375    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4875    1.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1708   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2458    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    2.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875    1.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1000   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7833   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7833   -0.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.7083    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3042   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.1417    0.0000 H   0  0  0  0  0  0           0  0  0
    4.6125   -1.9750    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.4875    2.3833    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.8958    1.2583    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.1000   -0.3292    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.6333    0.6208    0.0000 H   0  0  0  0  0  0           0  0  0
   -4.1708   -0.3167    0.0000 H   0  0  0  0  0  0           0  0  0
   -4.7208   -1.2500    0.0000 H   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 51  1  0     0  0
 20 12  2  0     0  0
 21 23  1  0     0  0
 16 22  1  6     0  0
 23 38  1  0     0  0
 24 18  1  0     0  0
 25 31  1  0     0  0
 26 36  1  0     0  0
 27  5  1  0     0  0
 28 36  1  0     0  0
 29  7  1  0     0  0
 30  4  1  0     0  0
 19 31  1  1     0  0
 32 11  1  0     0  0
 33 22  3  0     0  0
 34 28  1  0     0  0
  9 35  1  1     0  0
 36 46  1  6     0  0
 37 27  1  0     0  0
 38 49  1  0     0  0
 39 54  1  0     0  0
 40 14  1  0     0  0
 41 32  1  0     0  0
 42 21  1  0     0  0
 43 21  2  0     0  0
 44 26  2  0     0  0
 45 34  2  0     0  0
 46 42  1  0     0  0
 47 35  2  0     0  0
 48 35  1  0     0  0
 49 48  2  0     0  0
 50 47  1  0     0  0
 51 53  1  0     0  0
 52 39  2  0     0  0
 53 57  1  0     0  0
 54 30  1  0     0  0
 13 55  1  6     0  0
 18 56  1  6     0  0
 57 34  1  0     0  0
 16 58  1  1     0  0
  2 59  1  1     0  0
  3 60  1  1     0  0
 61 26  1  0     0  0
 62 29  1  0     0  0
 63 62  1  0     0  0
  7 64  1  1     0  0
 63 65  1  6     0  0
 66 23  1  0     0  0
 51 67  1  6     0  0
  5 68  1  1     0  0
 11 69  1  6     0  0
 51 70  1  1     0  0
 19 71  1  6     0  0
  8 72  1  6     0  0
 10 73  1  1     0  0
  6 74  1  6     0  0
 14 75  1  1     0  0
 11  3  1  0     0  0
 12 37  1  0     0  0
 50 38  2  0     0  0
 16 41  1  0     0  0
 20 39  1  0     0  0
  8 25  1  0     0  0
 10  6  1  0     0  0
 24 14  1  0     0  0
 40 63  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61978875828839

><pIC50 value against TTDS00242>
7.14266750356873

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    5.4408   -7.0649    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4396   -7.8910    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1534   -8.3033    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1516   -6.6527    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8660   -7.0612    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8648   -7.8885    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5767   -8.3009    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2944   -7.8905    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5790   -6.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2945   -7.0646    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0124   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0160   -5.8256    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2958   -5.4092    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5808   -5.8219    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0069   -8.3040    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7258   -8.3024    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1551   -9.1271    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7305   -5.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4429   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.50863830616573

><pIC50 value against TTDS00242>
5.33818731446274

$$$$

          11280715532D 1   1.00000     0.00000     0

 19 22  0     1  0            999 V2000
   11.0506    0.5033    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0494   -0.3227    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7631   -0.7348    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7613    0.9154    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4754    0.5069    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4757   -0.3181    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2605   -0.5728    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2601    0.7621    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7457    0.0906    0.0000 C   0  0  1  0  0  0           0  0  0
   14.5655    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9061    0.9298    0.0000 C   0  0  2  0  0  0           0  0  0
   14.4204    1.6013    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5942    1.5180    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7578    2.3527    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3115    0.2204    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1510   -0.6197    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1107    2.1847    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0952   -0.5740    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3359   -0.7339    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  1     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 11 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
 16 18  1  0     0  0
  4  1  1  0     0  0
  2 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
6.3829996588791

$$$$

          11280715262D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    0.5792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2750   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 10  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22 13  2  0     0  0
 23 19  2  0     0  0
 24 21  1  0     0  0
  5  7  2  0     0  0
 22 23  1  0     0  0
 24 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
10.3187587626244

><pIC50 value against TTDS00242>
9.32790214206428

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    4.0246  -25.5492    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0234  -26.3751    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7370  -26.7872    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7352  -25.1372    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4492  -25.5456    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4481  -26.3725    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1597  -26.7848    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8771  -26.3746    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1621  -25.1308    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8773  -25.5490    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5949  -25.1388    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5984  -24.3105    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8785  -23.8942    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1639  -24.3069    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5894  -26.7879    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3099  -26.7863    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7386  -27.6107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3062  -25.5535    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.8788  -23.0707    0.0000 Br  0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
  8 10  1  0     0  0
 13 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
6.22402566887063

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -0.7083   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4208   -2.6667    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1375   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    3.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3750    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0875    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2833   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4125   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  7  2  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13 21  1  0     0  0
 14 20  1  0     0  0
 15 18  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 22  1  0     0  0
 26  7  1  0     0  0
 27  9  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  5  1  0     0  0
  8  9  1  0     0  0
 10 22  1  0     0  0
 19 15  2  0     0  0
 33 27  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.45593195564972

><pIC50 value against TTDS00242>
8.61978875828839

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.1417    0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -0.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    2.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9 23  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17 20  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 27  1  0     0  0
 24 14  1  0     0  0
 25 16  1  0     0  0
 26  5  1  0     0  0
 27 22  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  4 10  1  0     0  0
 21 17  1  0     0  0
 11 14  1  0     0  0
 16 31  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.25963731050576

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          02060813472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    5.6244  -17.4897    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6233  -18.3165    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3377  -18.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3359  -17.0772    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0509  -17.4860    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0558  -18.3166    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8471  -18.5687    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3314  -17.8938    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8389  -17.2252    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2247  -16.5021    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0499  -16.4764    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4386  -15.7501    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0031  -15.0490    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1749  -15.0787    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7899  -15.8054    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1064  -19.3513    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5584  -19.9673    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8177  -20.7499    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3909  -14.3213    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1559  -17.8887    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7371  -14.3800    0.0000 F   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  9 10  1  0     0  0
  5  4  2  0     0  0
  7 16  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 13 19  1  0     0  0
  9  5  1  0     0  0
  8 20  1  0     0  0
  4  1  1  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09420411963213

><pIC50 value against TTDS00242>
6.52578373592374

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    4.1926  -26.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1914  -27.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9052  -27.5424    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9034  -25.8918    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6177  -26.3003    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6165  -27.1276    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3285  -27.5399    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0462  -27.1296    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3308  -25.8854    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0463  -26.3037    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7642  -25.8933    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7678  -25.0647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0476  -24.6482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3326  -25.0611    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7587  -27.5431    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4776  -27.5414    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4823  -24.6546    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9069  -28.3662    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4758  -26.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.38721614328026

><pIC50 value against TTDS00242>
6.79860287567955

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23  6  1  0     0  0
 24  9  2  0     0  0
 25 10  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 25  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.83893161452883

><pIC50 value against TTDS00242>
5.83893161452883

$$$$

  SciTegic10041218062D

 41 44  0  0  1  0            999 V2000
    9.7872   -5.0776    0.0000 C   0  0  1  0  0  0
    9.7756   -5.8968    0.0000 C   0  0  2  0  0  0
   11.0345   -5.5045    0.0000 C   0  0
    9.0790   -6.3008    0.0000 C   0  0  1  0  0  0
    8.3696   -5.8857    0.0000 C   0  0  1  0  0  0
   10.5653   -4.8325    0.0000 C   0  0  2  0  0  0
   10.5460   -6.1529    0.0000 C   0  0
    7.6731   -6.3019    0.0000 C   0  0
    7.6737   -7.1211    0.0000 C   0  0
   14.3627   -8.8884    0.0000 N   0  3
    9.0777   -4.6625    0.0000 C   0  0
    8.3689   -5.0788    0.0000 C   0  0
    9.0797   -7.1077    0.0000 C   0  0
    6.9717   -5.8991    0.0000 C   0  0
   15.1198   -7.6734    0.0000 Pt  0  6
    8.3790   -7.5240    0.0000 C   0  0
    6.9731   -7.5251    0.0000 C   0  0
   13.6608   -7.6664    0.0000 N   0  3
   13.6621   -9.2925    0.0000 C   0  0
    6.2759   -7.1222    0.0000 C   0  0
   10.8989   -4.0864    0.0000 O   0  0
   16.1592   -7.9659    0.0000 Cl  0  0
   15.0659   -6.5894    0.0000 Cl  0  0
   11.8414   -5.4183    0.0000 C   0  0
    6.2752   -6.3153    0.0000 C   0  0
    9.7824   -4.2707    0.0000 C   0  0
   11.2430   -6.2746    0.0000 C   0  0
   12.9568   -8.8896    0.0000 C   0  0
   15.0599   -9.2913    0.0000 C   0  0
    5.5712   -7.5262    0.0000 O   0  0
   12.9561   -8.0827    0.0000 C   0  0
   12.1831   -4.6845    0.0000 O   0  0
   13.2609   -6.9699    0.0000 C   0  0
   13.6627  -10.0994    0.0000 C   0  0
   12.0499   -6.2740    0.0000 C   0  0
   12.4498   -6.9705    0.0000 C   0  0
   15.0606  -10.0983    0.0000 C   0  0
   14.3640  -10.5023    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  5  1  0
  9 16  1  0
 10 19  2  0
 11  1  1  0
 12 11  1  0
 13  4  1  0
 14  8  2  0
 16 13  1  0
 17  9  2  0
 18 33  1  0
 19 28  1  0
 20 17  1  0
  6 21  1  1
 22 15  1  0
 23 15  1  0
 24  3  1  0
 25 14  1  0
  1 26  1  1
 27  3  1  0
 28 31  1  0
 29 10  1  0
 30 20  1  0
 31 18  1  0
 32 24  1  0
 33 36  1  0
 34 19  1  0
 35 27  1  0
 36 35  1  0
 37 38  1  0
 38 34  2  0
  3  7  1  0
  5 12  1  0
  8  9  1  0
 25 20  2  0
 29 37  2  0
  5 39  1  6
  4 40  1  1
  2 41  1  6
M  CHG  3  10   1  15  -2  18   1
M  END

><pIC50 value against TTDS00250>
5.09151498112135

><pIC50 value against TTDS00242>
5.09151498112135

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    6.1542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 19  2  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  7  8  1  0     0  0
  4  5  1  0     0  0
 17 18  1  0     0  0
 12 11  2  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74472749489669

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.2214    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -3.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  3  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
8.09691001300806

$$$$

  SciTegic01161211242D

 61 65  0  0  0  0            999 V2000
    8.5992    2.1438    0.0000 C   0  0
   12.2120    7.3963    0.0000 C   0  0
   12.0472   13.7692    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    8.6164    0.6439    0.0000 N   0  0
   13.1075    6.1929    0.0000 N   0  0
   13.4790   13.3220    0.0000 N   0  0
    9.7994    3.0407    0.0000 C   0  0
   12.6557    8.8273    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
   10.8255    5.4296    0.0000 C   0  0
   12.0816   11.3631    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0
    7.1675    2.5910    0.0000 C   0  0
   10.7908    6.9165    0.0000 C   0  0
   11.1795   12.5456    0.0000 C   0  0
    4.0872    0.0382    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    7.1952    0.1641    0.0000 C   0  0
   12.2398    4.9694    0.0000 C   0  0
   13.4962   11.8221    0.0000 C   0  0
   -4.9153    0.7255    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   11.6371    9.9296    0.0000 N   0  0
    9.6233    4.5312    0.0000 N   0  0
   11.5650   15.1877    0.0000 C   0  0
    4.8208    1.3475    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -3.6217    1.4865    0.0000 N   0  0
    7.6550   18.6157    0.0000 C   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   13.8260    9.0923    0.0000 O   0  0
   10.9019    2.5671    0.0000 O   0  0
    6.4781   18.8500    0.0000 N   0  0
   -8.8299    2.9467    0.0000 C   0  0
    4.7008   -0.9930    0.0000 O   0  0
   -4.9050   -0.4745    0.0000 O   0  0
    8.1380   17.1948    0.0000 C   0  0
  -10.1363    3.6856    0.0000 N   0  0
   12.3561   16.0900    0.0000 O   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   10.0930   15.4807    0.0000 N   0  0
   -7.5156    0.7056    0.0000 C   0  0
   -6.2319    2.9644    0.0000 C   0  0
   -7.5360    3.7055    0.0000 C   0  0
   -8.8197    1.4467    0.0000 C   0  0
    8.4461   19.5180    0.0000 N   0  0
    9.6100   16.9017    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    9.5952   -0.0504    0.0000 C   0  0
   14.4417   14.0385    0.0000 C   0  0
   14.3074    6.2066    0.0000 C   0  0
   17.1830    9.1155    0.0000 Cl  0  0
  -11.4721    7.1236    0.0000 Cl  0  0
  -13.7704    3.0548    0.0000 Cl  0  0
  -11.4298    2.9245    0.0000 C   0  0
  -10.1522    5.1863    0.0000 C   0  0
  -12.7361    3.6633    0.0000 C   0  0
  -11.4594    5.9237    0.0000 C   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  1 14  2  0
 13 14  1  0
  2 15  2  0
 11 15  1  0
  3 16  2  0
 12 16  1  0
  4 17  1  0
  4 18  2  0
  5 19  1  0
 13 19  2  0
  6 20  1  0
 11 20  2  0
  7 21  1  0
 12 21  2  0
 18 23  1  0
  9 24  1  0
 12 24  1  0
  8 25  1  0
 11 25  1  0
  3 26  1  0
 13 27  1  0
 17 27  1  0
 10 28  1  0
 23 28  2  0
 22 29  1  0
 22 31  1  0
 23 32  1  0
 29 33  1  0
 32 33  2  0
  9 34  2  0
  8 35  2  0
 30 36  2  0
 17 38  2  0
 22 39  2  0
 30 40  1  0
 37 41  1  0
 26 42  2  0
 28 43  1  0
 26 44  1  0
 31 45  2  0
 31 46  1  0
 37 47  1  0
 46 47  2  0
 37 48  2  0
 45 48  1  0
 30 49  1  0
 40 50  1  0
 44 50  1  0
 33 51  1  0
 43 51  2  0
  5 52  1  0
  7 53  1  0
  6 54  1  0
 41 58  1  0
 41 59  1  0
 57 60  1  0
 58 60  1  0
 56 61  1  0
 59 61  1  0
M  END

><pIC50 value against TTDS00250>
8.1249387366083

><pIC50 value against TTDS00242>
8.1249387366083

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   -4.7978    0.3287    0.0000 C   0  0
   -4.7990   -0.4974    0.0000 C   0  0
   -4.0852   -0.9095    0.0000 C   0  0
   -4.0870    0.7408    0.0000 C   0  0
   -3.3729    0.3323    0.0000 C   0  0
   -3.3694   -0.4994    0.0000 C   0  0
   -2.6515   -0.9100    0.0000 O   0  0
   -1.9323   -0.4935    0.0000 C   0  0  1  0  0  0
   -1.4138    2.1422    0.0000 O   0  0
   -1.9348    0.3334    0.0000 C   0  0
   -2.6583    0.7534    0.0000 C   0  0
   -2.7862    1.6170    0.0000 C   0  0
   -2.2365    2.2033    0.0000 C   0  0
   -0.9221    1.4862    0.0000 C   0  0
   -1.1550    0.6517    0.0000 C   0  0
   -0.5495    0.0348    0.0000 C   0  0
    0.2891    0.2512    0.0000 C   0  0
    0.5190    1.0899    0.0000 C   0  0
   -0.0883    1.7031    0.0000 C   0  0
    1.3602    1.3106    0.0000 O   0  0
   -1.2180   -0.9037    0.0000 C   0  0
   -1.2198   -1.7275    0.0000 C   0  0
   -0.5064   -2.1376    0.0000 C   0  0
    0.2070   -1.7241    0.0000 C   0  0
    0.2025   -0.8962    0.0000 C   0  0
   -0.5115   -0.4898    0.0000 C   0  0
    0.9217   -2.1334    0.0000 O   0  0
    1.6335   -1.7191    0.0000 C   0  0
    2.3484   -2.1283    0.0000 C   0  0
    3.0602   -1.7140    0.0000 N   0  0
    3.7732   -2.1279    0.0000 C   0  0
    4.4830   -1.7171    0.0000 C   0  0
    4.4843   -0.8930    0.0000 C   0  0
    3.7697   -0.4816    0.0000 C   0  0
    3.0537   -0.8941    0.0000 C   0  0
   -5.5126   -0.9086    0.0000 O   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
  2 36  1  0
M  END

><pIC50 value against TTDS00250>
7.67778070526608

><pIC50 value against TTDS00242>
9.69897000433602

$$$$

  SciTegic01161211242D

 53 56  0  0  0  0            999 V2000
    2.5889    0.0182    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    8.5992    2.1438    0.0000 C   0  0
   12.2120    7.3963    0.0000 C   0  0
   12.0472   13.7692    0.0000 C   0  0
    8.6164    0.6439    0.0000 N   0  0
   13.1075    6.1929    0.0000 N   0  0
   13.4790   13.3220    0.0000 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    4.0872    0.0382    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   12.6557    8.8273    0.0000 C   0  0
    9.7994    3.0407    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
   12.0816   11.3631    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0
   10.8255    5.4296    0.0000 C   0  0
    7.1675    2.5910    0.0000 C   0  0
   10.7908    6.9165    0.0000 C   0  0
   11.1795   12.5456    0.0000 C   0  0
   13.4962   11.8221    0.0000 C   0  0
    7.1952    0.1641    0.0000 C   0  0
   12.2398    4.9694    0.0000 C   0  0
    4.8208    1.3475    0.0000 N   0  0
    9.6233    4.5312    0.0000 N   0  0
   11.6371    9.9296    0.0000 N   0  0
   11.5650   15.1877    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    7.6550   18.6157    0.0000 C   0  0
    4.7008   -0.9930    0.0000 O   0  0
   13.8260    9.0923    0.0000 O   0  0
   10.9019    2.5671    0.0000 O   0  0
    6.4781   18.8500    0.0000 N   0  0
   -3.6217    1.4865    0.0000 N   0  0
    8.1380   17.1948    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   12.3561   16.0900    0.0000 O   0  0
   10.0930   15.4807    0.0000 N   0  0
    2.0907   -2.3426    0.0000 C   0  0
    8.4461   19.5180    0.0000 N   0  0
    9.6100   16.9017    0.0000 C   0  0
    9.5952   -0.0504    0.0000 C   0  0
   14.4417   14.0385    0.0000 C   0  0
   14.3074    6.2066    0.0000 C   0  0
   17.1830    8.5580    0.0000 Cl  0  0
   -4.9575    4.9246    0.0000 Cl  0  0
   -7.2559    0.8558    0.0000 Cl  0  0
   -4.9153    0.7255    0.0000 C   0  0
   -3.6376    2.9873    0.0000 C   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -4.9448    3.7247    0.0000 C   0  0
  1  2  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  1  9  2  0
  1 10  1  0
  9 11  1  0
  4 12  1  0
  3 13  1  0
  2 14  1  0
 11 14  2  0
  3 18  2  0
 16 18  1  0
  4 19  2  0
 17 19  1  0
  5 20  2  0
 15 20  1  0
  8 21  1  0
 15 21  2  0
  6 22  1  0
 16 22  2  0
  7 23  1  0
 17 23  2  0
 10 24  1  0
 16 24  1  0
 13 25  1  0
 17 25  1  0
 12 26  1  0
 15 26  1  0
  5 27  1  0
 11 28  1  0
 28 29  2  0
 14 30  1  0
 10 32  2  0
 12 33  2  0
 13 34  2  0
 31 35  2  0
 29 36  1  0
 31 37  1  0
 29 38  1  0
 30 38  2  0
 27 39  2  0
 27 40  1  0
  2 41  1  0
 31 42  1  0
 37 43  1  0
 40 43  1  0
  6 44  1  0
  8 45  1  0
  7 46  1  0
 36 50  1  0
 36 51  1  0
 49 52  1  0
 50 52  1  0
 48 53  1  0
 51 53  1  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
9

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -4.0826  -13.3762    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0837  -14.2032    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3693  -14.6158    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3711  -12.9637    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6561  -13.3726    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6573  -14.2006    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9447  -14.6134    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2265  -14.2027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9424  -12.9573    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2263  -13.3760    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5077  -12.9653    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5041  -12.1359    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250  -11.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9406  -12.1323    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5132  -14.6165    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7982  -14.6149    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3676  -15.4404    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2110  -11.7254    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6542  -11.7192    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6533  -10.8947    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3669  -10.4816    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 14 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
5

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    3.7598   -0.0166    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7587   -0.8428    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4725   -1.2551    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4707    0.3955    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1851   -0.0130    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1839   -0.8403    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8958   -1.2526    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6134   -0.8423    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8981    0.4019    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6136   -0.0164    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3315    0.3940    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3351    1.2225    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6149    1.6390    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8999    1.2262    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3260   -1.2558    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0449   -1.2541    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4742   -2.0789    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0496    1.6327    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.6151    2.4629    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 13 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.6675615400844

><pIC50 value against TTDS00242>
5.16430942850758

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   11.9414  -20.1182    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9400  -20.9438    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6513  -21.3556    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6493  -19.7063    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3658  -20.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3664  -20.9392    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1512  -21.1937    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1502  -19.8587    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6345  -20.5315    0.0000 C   0  0  3  0  0  0           0  0  0
   15.4546  -20.4489    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7969  -19.6947    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3127  -19.0220    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4861  -19.1036    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6515  -18.2719    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2267  -21.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0383  -21.2384    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0043  -18.4362    0.0000 Br  0  0  0  0  0  0           0  0  0
   14.6236  -21.9493    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0318  -22.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6171  -23.3748    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.74472749489669

><pIC50 value against TTDS00242>
6.85078088734462

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 10  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 24  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.83893161452883

><pIC50 value against TTDS00242>
5.83893161452883

$$$$

          11280715472D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    1.6167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2333   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11 10  1  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 15  2  0     0  0
 11  9  2  0     0  0
  6  2  2  0     0  0
 17 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.27818938478745

><pIC50 value against TTDS00242>
5.4678828837512

$$$$

  SciTegic01161211212D

 18 19  0  0  0  0            999 V2000
   -2.1817    1.5235    0.0000 C   0  0
   -3.0090    1.5182    0.0000 C   0  0
   -3.4163    0.8001    0.0000 C   0  0
   -2.9973    0.0870    0.0000 C   0  0
   -2.1668    0.0963    0.0000 C   0  0
   -1.7633    0.8149    0.0000 C   0  0
   -4.2413    0.7939    0.0000 O   0  0
   -0.9384    0.8239    0.0000 C   0  0
   -0.5182    0.1139    0.0000 C   0  0
    0.3068    0.1228    0.0000 C   0  0
    0.7270   -0.5871    0.0000 O   0  0
    0.7115    0.8417    0.0000 C   0  0
    1.5380    0.8436    0.0000 C   0  0
    1.9476    1.5588    0.0000 C   0  0
    1.5322    2.2727    0.0000 C   0  0
    0.7029    2.2667    0.0000 C   0  0
    0.2971    1.5509    0.0000 C   0  0
    1.9409    2.9893    0.0000 Br  0  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
M  END

><pIC50 value against TTDS00250>
5.40782324260413

><pIC50 value against TTDS00242>
5.33161408331

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.4042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -2.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2542    1.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2667   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  7  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  3  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14 18  2  0     0  0
 15  3  1  0     0  0
 16 10  2  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
  9  3  2  0     0  0
 15 17  2  0     0  0
 14 11  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.2518119729938

><pIC50 value against TTDS00242>
6.50584540598156

$$$$

  SciTegic01161211252D

 47 50  0  0  0  0            999 V2000
    8.0167   -2.9500    0.0000 C   0  0
    8.5042   -3.6167    0.0000 C   0  0
    8.0250   -4.2875    0.0000 S   0  0
    1.1917   -3.0792    0.0000 C   0  0
    8.2667   -2.1667    0.0000 C   0  0
    7.2292   -3.2125    0.0000 C   0  0
    7.2375   -4.0375    0.0000 C   0  0
    0.3667   -3.0792    0.0000 C   0  0
    2.0167   -3.0792    0.0000 C   0  0
    1.1875   -3.9042    0.0000 C   0  0
    2.4292   -2.3667    0.0000 C   0  0
   -0.0458   -2.3667    0.0000 C   0  0
    9.3292   -3.6125    0.0000 C   0  0
    9.0667   -1.9875    0.0000 C   0  0
   13.4042   -2.5000    0.0000 N   0  0
    0.4667   -4.3167    0.0000 O   0  0
    7.7125   -1.5542    0.0000 O   0  0
    3.2542   -2.3667    0.0000 O   0  0
   -0.8708   -2.3667    0.0000 O   0  0
    1.8917   -4.3167    0.0000 O   0  0
    2.2792   -1.5292    0.0000 O   0  0
    0.3667   -1.6542    0.0000 O   0  0
    9.7292   -2.9000    0.0000 C   0  0
    9.7417   -4.3167    0.0000 C   0  0
    9.6250   -2.6000    0.0000 C   0  0
    9.3167   -1.2042    0.0000 C   0  0
    1.1875   -2.2542    0.0000 O   0  0
   10.6792   -1.6375    0.0000 C   0  0
   10.9792   -3.6042    0.0000 C   0  0
   10.1167   -1.0250    0.0000 C   0  0
   10.5667   -4.3167    0.0000 C   0  0
   10.5542   -2.8875    0.0000 C   0  0
   10.4292   -2.4250    0.0000 C   0  0
   11.4875   -1.4625    0.0000 O   0  0
   12.8500   -1.8917    0.0000 C   0  0
    6.5167   -2.8000    0.0000 C   0  0
   12.0417   -2.0667    0.0000 C   0  0
   11.8042   -3.6000    0.0000 O   0  0
    6.5167   -4.4542    0.0000 C   0  0
   14.2042   -2.3167    0.0000 C   0  0
   13.1500   -3.2875    0.0000 C   0  0
   12.2167   -4.3125    0.0000 C   0  0
    5.8042   -3.2167    0.0000 C   0  0
   13.7042   -3.8917    0.0000 C   0  0
   14.7625   -2.9292    0.0000 C   0  0
    5.8042   -4.0375    0.0000 C   0  0
   14.5125   -3.7167    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  5  1  1  0
  6  1  1  0
  7  6  1  0
  8  4  1  0
  9  4  1  0
 10  4  1  0
 11  9  1  0
 12  8  1  0
 13  2  1  0
 14  5  1  0
 15 35  1  0
 16 10  1  0
 17  5  2  0
 18 11  1  0
 19 12  1  0
 20 10  2  0
 21 11  2  0
 22 12  2  0
 23 13  1  0
 24 13  2  0
 25 14  2  0
 26 14  1  0
 27  4  1  0
 28 33  2  0
 29 31  2  0
 30 26  2  0
 31 24  1  0
 32 23  2  0
 33 25  1  0
 34 28  1  0
 35 37  1  0
 36  6  2  0
 37 34  1  0
 38 29  1  0
 39  7  2  0
 40 15  1  0
 41 15  1  0
 42 38  1  0
 43 36  1  0
 44 41  1  0
 45 40  1  0
 46 39  1  0
 47 45  1  0
  3  7  1  0
 43 46  2  0
 30 28  1  0
 29 32  1  0
 47 44  1  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -2.0583    2.1125    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0458    0.4458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3333    1.6958    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3250    0.8625    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7708    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.3667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6208    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9208    2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0875    4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1000    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
 10 22  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 11  2  0     0  0
 17 20  1  0     0  0
 18 15  2  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  7  2  0     0  0
 26 21  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  4  2  1  0     0  0
 18 12  1  0     0  0
 16 30  1  0     0  0
 19 17  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.23433144524099

><pIC50 value against TTDS00242>
7.82390874094432

$$$$

          05080814032D 1   1.00000     0.00000     0

 48 54  0     1  0            999 V2000
    9.3162  -22.5222    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3149  -23.3497    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0279  -23.7627    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0259  -22.1094    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7441  -22.5181    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7492  -23.3451    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5373  -23.5959    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0193  -22.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5291  -22.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7791  -21.4716    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7970  -24.3789    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3779  -25.0886    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5545  -25.0768    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1354  -25.7865    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5412  -26.5058    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3704  -26.5110    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7858  -25.8006    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1230  -27.2170    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2980  -27.2104    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8797  -27.9215    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0549  -27.9148    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6484  -27.1989    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8271  -27.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4050  -27.8996    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8105  -28.6191    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6381  -28.6294    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6015  -22.1103    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8443  -22.9186    0.0000 C   0  0  2  0  0  0           0  0  0
   13.2612  -23.6306    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2523  -22.2016    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0773  -22.1965    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4853  -21.4794    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4942  -22.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3103  -21.4744    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5772  -21.0511    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7911  -20.8012    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5824  -21.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7990  -22.1326    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6307  -22.9376    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2449  -23.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0301  -23.2258    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1947  -22.4213    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5311  -20.0230    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0804  -19.4061    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8203  -18.6239    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0114  -18.4577    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4631  -19.0796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7260  -19.8594    0.0000 C   0  0  0  0  0  0           0  0  0
  7 11  1  0     0  0
 11 12  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
  2  3  1  0     0  0
  1 27  1  0     0  0
 12 13  2  0     0  0
  8 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  1     0  0
 13 14  1  0     0  0
 28 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  5  4  2  0     0  0
 31 33  2  0     0  0
 15 16  1  0     0  0
 32 34  1  0     0  0
 34 38  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
 37 35  1  0     0  0
 35 36  1  0     0  0
 36 34  2  0     0  0
 17 12  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 15 18  1  0     0  0
 38 39  1  0     0  0
  8  9  2  0     0  0
 39 40  2  0     0  0
 18 19  1  0     0  0
 40 41  1  0     0  0
  9  5  1  0     0  0
 41 42  2  0     0  0
 42 37  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 43 44  2  0     0  0
 20 21  1  0     0  0
 44 45  1  0     0  0
 21 22  1  0     0  0
 45 46  2  0     0  0
  9 10  1  0     0  0
 46 47  1  0     0  0
  5  6  1  0     0  0
 47 48  2  0     0  0
 48 43  1  0     0  0
 36 43  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.58670023591875

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -5.0524  -19.7909    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3398  -19.3777    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6237  -19.7873    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6235  -20.6146    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8366  -20.8700    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3380  -21.0324    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0510  -20.6183    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6653  -21.1683    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3319  -21.9226    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5117  -21.8385    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8370  -19.5315    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3523  -20.1986    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5342  -20.1116    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1996  -19.3582    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6894  -18.6908    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5058  -18.7811    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3574  -17.9346    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9437  -20.9088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9941  -18.1151    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1178  -20.9100    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6646  -17.3588    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8182  -18.2047    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8440  -17.2661    0.0000 C   0  0  0  0  0  0           0  0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
 19 21  1  0     0  0
 19 22  2  0     0  0
  9 10  2  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.68402965454308

><pIC50 value against TTDS00242>
5.93181413825384

$$$$

          11280714482D 1   1.00000     0.00000     0

 49 52  0     0  0            999 V2000
   -2.1958   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5875    0.7333    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4708   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6208   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3750    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4833   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.9333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2208   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9333   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8000    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 19  2  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 27  1  0     0  0
 15 28  2  0     0  0
 16  7  2  0     0  0
 17  2  1  0     0  0
 18  6  2  0     0  0
 19 18  1  0     0  0
 20 41  1  0     0  0
 21  9  1  0     0  0
 22 25  2  0     0  0
 23 31  1  0     0  0
 24 18  1  0     0  0
 25 16  1  0     0  0
 26 13  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29  5  1  0     0  0
 30 21  1  0     0  0
 31 33  1  0     0  0
 32 22  1  0     0  0
 33 37  1  0     0  0
  4 34  1  0     0  0
 35 38  1  0     0  0
 36 44  1  0     0  0
 37 20  1  0     0  0
 38 30  1  0     0  0
 39 11  2  0     0  0
 40 11  1  0     0  0
 41 43  1  0     0  0
 42 20  1  0     0  0
 43 36  1  0     0  0
 44 45  1  0     0  0
 45 35  1  0     0  0
 46 34  1  0     0  0
 47 39  1  0     0  0
 48 40  2  0     0  0
 49 48  1  0     0  0
 12 24  2  0     0  0
 14  8  2  0     0  0
 26 22  1  0     0  0
 47 49  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.82390874094432

><pIC50 value against TTDS00242>
6.82390874094432

$$$$

          11280715282D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    3.9000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6125   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  3  0     0  0
  5  3  3  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12 18  2  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 14 11  2  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.67778070526608

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          11280715032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.1750   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1667   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  3  9  1  0     0  0
 10  6  2  0     0  0
 11 26  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 18  2  0     0  0
 17  1  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 23  1  0     0  0
 21 13  2  0     0  0
 22 12  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 16  7  1  0     0  0
 19 22  2  0     0  0
 20 24  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
10.5528419686578

><pIC50 value against TTDS00242>
10.5528419686578

$$$$

          11280715072D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  8  2  0     0  0
 11  8  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  3  6  1  0     0  0
 12  7  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.74472749489669

><pIC50 value against TTDS00242>
5.76955107862173

$$$$

          11280714562D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.6792   -7.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4667   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6667   -5.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -7.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -8.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8542   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -7.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8542   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -8.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0667   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  3  5  1  0     0  0
 14 16  1  0     0  0
 13  7  2  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715242D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
   -0.8208    1.8583    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8125    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    1.4458    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0958    0.6083    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5333    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542    3.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8 12  1  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 19  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  4  2  1  0     0  0
 11 20  1  0     0  0
 24 19  2  0     0  0
 18 21  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.35931984672234

><pIC50 value against TTDS00242>
6.80966830182971

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -1.0363   -6.4308    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0363   -7.2511    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4654   -7.2511    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7319   -7.6462    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1799   -7.6462    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2462   -6.1752    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7319   -6.0137    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4654   -6.4308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2462   -7.4995    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2200   -6.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7319   -8.4770    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1799   -8.4770    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4654   -8.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0363   -5.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1799   -6.8300    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8871   -7.2511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8871   -8.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6048   -7.6462    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6048   -8.4770    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.3192   -8.8898    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2006   -5.4838    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8944   -6.4175    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8944   -5.5924    0.0000 F   0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.06048074738138

><pIC50 value against TTDS00242>
6.48945498979339

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.5792   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.0167    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    1.9333    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6833    3.1708    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958    3.8833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2958    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8 17  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 21  2  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  6  2  0     0  0
 19  8  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 27  1  0     0  0
 27 11  2  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 19  1  0     0  0
 34 19  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  4  3  1  0     0  0
 13 20  1  0     0  0
 26 10  2  0     0  0
 28 30  2  0     0  0
  8 16  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.74112337062787

><pIC50 value against TTDS00242>
8.96657624451305

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.7375   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.7500    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1750   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6375   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5125   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -4.2500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2875   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  1  1     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 26  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 24 29  1  6     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 19 21  1  0     0  0
 17  7  1  0     0  0
 24 23  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280715332D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    4.4500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500   -8.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4417   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7375   -2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -8.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -4.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.8917   -9.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3125   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1625   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  3  1  0     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 30  1  0     0  0
 20 28  2  0     0  0
 21 32  1  0     0  0
 22 44  1  0     0  0
 23 43  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 36  1  0     0  0
 29 34  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 37  2  0     0  0
 33 35  1  0     0  0
 34 22  1  0     0  0
 35 23  2  0     0  0
 36 22  2  0     0  0
 37 23  1  0     0  0
 38 17  1  0     0  0
 39 21  1  0     0  0
 40 11  1  0     0  0
 41 40  1  0     0  0
 42 11  1  0     0  0
 43 38  1  0     0  0
 44 41  1  0     0  0
  9 16  1  0     0  0
  3  5  2  0     0  0
 21 33  2  0     0  0
 19 31  2  0     0  0
 20 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.37161106994969

><pIC50 value against TTDS00242>
6.06803388527183

$$$$

          11280715272D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    3.6792   -1.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0792   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  3  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 16  2  0     0  0
 11  7  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  1  1  0     0  0
 12  9  2  0     0  0
 10 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
7.63827216398241

$$$$

  SciTegic12111210002D

 35 37  0  0  0  0            999 V2000
    0.5125   -1.4917    0.0000 C   0  0
    2.9542   -0.4167    0.0000 C   0  0
   -2.0833   -0.9167    0.0000 C   0  0
    0.9292   -1.9542    0.0000 N   0  0
    3.5667   -0.5417    0.0000 N   0  0
   -2.0125   -1.5417    0.0000 N   0  0
   -0.1000   -1.5542    0.0000 C   0  0
    2.4917   -0.8375    0.0000 C   0  0
   -1.0958   -1.1250    0.0000 C   0  0
    1.4292   -1.0750    0.0000 C   0  0
    0.8167   -0.9542    0.0000 C   0  0
   -1.5208   -0.6625    0.0000 C   0  0
    2.8792    0.1875    0.0000 C   0  0
   -1.4083   -1.6750    0.0000 C   0  0
    1.5000   -1.7000    0.0000 C   0  0
    3.8792   -0.0042    0.0000 C   0  0
   -0.4625   -1.0542    0.0000 N   0  0
    1.8917   -0.6542    0.0000 N   0  0
    3.4542    0.4458    0.0000 C   0  0
   -2.6333   -0.6167    0.0000 C   0  0
   -3.7333    1.2458    0.0000 C   0  0
   -0.3458   -2.1375    0.0000 O   0  0
    2.6250   -1.4542    0.0000 O   0  0
   -4.2708    0.9333    0.0000 N   0  0
    4.1792    1.2583    0.0000 C   0  0
   -3.1833    0.9375    0.0000 C   0  0
    3.5792    1.0625    0.0000 N   0  0
   -3.1708   -0.9292    0.0000 O   0  0
   -2.6333    0.0083    0.0000 N   0  0
    4.3000    1.8750    0.0000 O   0  0
   -3.7333    1.8750    0.0000 N   0  0
   -3.1750    0.3083    0.0000 C   0  0
   -2.4833   -1.9667    0.0000 C   0  0
    3.8167   -1.1167    0.0000 C   0  0
    0.8042   -2.5667    0.0000 C   0  0
  2  8  1  0
  3 12  2  0
  4  1  1  0
  5  2  1  0
  6 14  1  0
  7  1  1  0
  8 18  1  0
  9 17  1  0
 10 11  1  0
 11  1  2  0
 12  9  1  0
 13  2  2  0
 14  9  2  0
 15  4  1  0
 16  5  1  0
 17  7  1  0
 18 10  1  0
 19 13  1  0
 20  3  1  0
 21 26  1  0
 22  7  2  0
 23  8  2  0
 24 21  2  0
 25 27  1  0
 26 32  1  0
 27 19  1  0
 28 20  2  0
 29 20  1  0
 30 25  2  0
 31 21  1  0
 32 29  1  0
 33  6  1  0
 34  5  1  0
 35  4  1  0
 10 15  2  0
  3  6  1  0
 19 16  2  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

          11280715462D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.57348873863543

><pIC50 value against TTDS00242>
6.14874165128093

$$$$

          11280714482D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -2.8458   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5000   -1.6042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8458   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5708   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4083   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0167   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 19  2  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 27  1  0     0  0
 15 28  2  0     0  0
 16  7  2  0     0  0
 17  2  1  0     0  0
 18  6  2  0     0  0
 19 18  1  0     0  0
 20 35  1  0     0  0
 21  9  1  0     0  0
 22 25  2  0     0  0
 23 31  1  0     0  0
 24 18  1  0     0  0
 25 16  1  0     0  0
 26 13  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29  5  1  0     0  0
 30 21  1  0     0  0
 31 33  1  0     0  0
 32 22  1  0     0  0
 33 36  1  0     0  0
  4 34  1  0     0  0
 35 30  1  0     0  0
 36 20  1  0     0  0
 37 11  2  0     0  0
 38 11  1  0     0  0
 39 20  1  0     0  0
 40 34  1  0     0  0
 41 37  1  0     0  0
 42 38  2  0     0  0
 43 42  1  0     0  0
 12 24  2  0     0  0
 14  8  2  0     0  0
 22 26  1  0     0  0
 41 43  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.52287874528034

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.3323   -8.3510    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3311   -9.1784    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0461   -9.5913    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -9.1780    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7596   -8.3473    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0443   -7.9381    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7389  -10.8032    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0399  -10.3684    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3137  -10.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2882  -11.5839    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9950  -12.0180    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7182  -11.6254    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5620  -11.9757    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4787   -9.5873    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4660  -10.4122    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2466  -10.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7418  -10.0192    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2671   -9.3446    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5340   -8.5639    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7820   -8.2247    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2862   -8.9031    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8011   -7.7831    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 10 11  2  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
  6  1  2  0     0  0
 10 13  1  0     0  0
 14 15  1  0     0  0
  4 14  1  0     0  0
  1  2  1  0     0  0
 15  7  1  0     0  0
  3  4  1  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
 19 20  1  0     0  0
  4  5  2  0     0  0
 19 21  1  0     0  0
  9 10  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.61978875828839

><pIC50 value against TTDS00242>
8.07058107428571

$$$$

  SciTegic03291108542D

 26 30  0  0  1  0            999 V2000
   -2.2346   -0.6527    0.0000 S   0  0
   -0.7194    0.1678    0.0000 O   0  0
   -0.7194    1.8178    0.0000 O   0  0
   -5.6587    0.0158    0.0000 O   0  0
   -3.4540   -0.1098    0.0000 N   0  0
   -2.9020    0.5033    0.0000 N   0  0
   -3.5936   -1.4373    0.0000 N   0  0
   -4.3472   -1.1018    0.0000 N   0  0
   -3.0415   -0.8242    0.0000 C   0  0
   -2.1483    0.1678    0.0000 C   0  0
   -4.2610   -0.2813    0.0000 C   0  0
   -1.4338    0.5803    0.0000 C   0  0
   -0.0049    0.5803    0.0000 C   0  0
   -0.0049    1.4053    0.0000 C   0  0
   -1.4338    1.4053    0.0000 C   0  0
   -4.8741    0.2707    0.0000 C   0  0
    0.7096    0.1678    0.0000 C   0  0
    0.7096    1.8178    0.0000 C   0  0
    1.4240    0.5803    0.0000 C   0  0
    1.4240    1.4053    0.0000 C   0  0
   -6.2718    0.5678    0.0000 C   0  0
   -7.0564    0.3129    0.0000 C   0  0
   -6.1003    1.3748    0.0000 C   0  0
   -7.6695    0.8649    0.0000 C   0  0
   -6.7134    1.9268    0.0000 C   0  0
   -7.4980    1.6719    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 21  1  0
  5  6  1  0
  5  9  1  0
  5 11  1  0
  6 10  2  0
  7  8  1  0
  7  9  2  0
  8 11  2  0
 10 12  1  0
 11 16  1  0
 12 15  1  0
 13 14  1  0
 13 17  2  0
 14 18  2  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.02000390461512

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.5006   -5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -6.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -6.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -6.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -6.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -5.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -5.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   -5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620   -4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732   -6.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485   -6.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517   -7.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795   -7.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -4.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968   -8.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  1 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
6.8153085691824

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.0417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 28  1  0     0  0
 12 19  2  0     0  0
 13 12  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 13  2  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 23  2  0     0  0
 23  9  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
 26 20  2  0     0  0
 27 24  1  0     0  0
 28 30  1  0     0  0
 29 22  1  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 13  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
  3  4  1  0     0  0
 24 26  1  0     0  0
 22  8  1  0     0  0
 18 12  1  0     0  0
 36 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.49485002168009

><pIC50 value against TTDS00242>
7.49485002168009

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    1.7917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.1875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7917    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  9  2  0     0  0
 13  3  2  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18 10  1  0     0  0
 19 17  2  0     0  0
 20 18  2  0     0  0
 10  8  2  0     0  0
  6  7  1  0     0  0
 19 20  1  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.1180450286604

><pIC50 value against TTDS00242>
5.4350973274708

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.8209  -13.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8198  -14.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343  -14.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5325  -12.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475  -13.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2523  -14.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394  -14.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5210  -13.8031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0309  -13.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385  -12.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2641  -12.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6719  -11.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -10.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4265  -11.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0224  -11.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1054  -14.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6800  -13.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6622  -10.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073  -10.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 14 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
7.18708664335714

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    5.5917   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4667   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 19  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12 15  2  0     0  0
 13 17  2  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 12  1  0     0  0
 21 18  1  0     0  0
 22  2  1  0     0  0
 23  2  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27 11  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 12 14  1  0     0  0
 13 16  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.3167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 22  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 17  2  0     0  0
 17  9  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25  7  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  4  1  0     0  0
 18 20  1  0     0  0
  8 16  1  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.15490195998574

><pIC50 value against TTDS00242>
9.15490195998574

$$$$

          11280715312D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    7.0542   -0.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13  5  2  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 18  2  0     0  0
 21 10  2  0     0  0
 22  9  2  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
  9 10  1  0     0  0
  3  5  1  0     0  0
 24 25  2  0     0  0
 16 13  1  0     0  0
 23 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
7.50863830616573

$$$$

          03140815512D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    5.0560    0.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0584   -0.7054    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7715   -1.1207    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7688    0.5346    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4827    0.1249    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4809   -0.7057    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1953   -1.1170    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9142   -0.7046    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6248   -1.1165    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6266   -1.9435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3376   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0518   -1.9439    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0523   -1.1121    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3362   -0.7029    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4810    0.9513    0.0000 H   0  0  0  0  0  0           0  0  0
    8.6275   -0.2920    0.0000 H   0  0  0  0  0  0           0  0  0
    7.9142   -1.5312    0.0000 H   0  0  0  0  0  0           0  0  0
   10.7636   -2.3560    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3423    0.5282    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1989    0.5400    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9097    0.1192    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5295    0.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2017    1.4235    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3795    1.3459    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6206    2.1312    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 21  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  8  9  1  0     0  0
 20 15  1  1     0  0
 21 16  1  1     0  0
  8 17  1  1     0  0
 12 18  1  0     0  0
  1  2  2  0     0  0
  1 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  5 20  1  0     0  0
 23 25  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.15989390554324

><pIC50 value against TTDS00242>
6.15490195998574

$$$$

          11280714512D 1   1.00000     0.00000     0

 16 18  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16 14  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
 10  9  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.16115090926274

><pIC50 value against TTDS00242>
6.67985371388895

$$$$

          11280715012D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.7042   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 16  2  0     0  0
 12  5  1  0     0  0
 13 21  1  0     0  0
 14  4  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19  5  1  0     0  0
 20 10  1  0     0  0
 21 26  2  0     0  0
 22 25  1  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 19  1  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 29  2  0     0  0
  6  4  2  0     0  0
 10 11  1  0     0  0
 13 22  2  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6.08092190762393

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   10.7441    0.4628    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7429   -0.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4582   -0.7783    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1752   -0.3647    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1723    0.4665    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4564    0.8760    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8858    0.8821    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7736    1.8765    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9667    1.7017    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1891    1.1631    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6377    0.5494    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8938   -0.2328    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7008   -0.4026    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2513    0.2160    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9924    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0275   -0.7774    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3522    2.2543    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5212    3.0635    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9056    3.6126    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1208    3.3536    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9550    2.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5719    1.9949    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 10  8  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
 19 20  2  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.86327943284359

><pIC50 value against TTDS00242>
5.74472749489669

$$$$

          11280715442D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.8625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.7208    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.0000    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8625   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  5  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
  3  5  1  0     0  0
  7  9  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
7.67778070526608

$$$$

          11280714522D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    1.1167   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -1.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8250   -1.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -3.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5250   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -0.3167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  2  9  1  1     0  0
  3 10  1  1     0  0
 11 26  1  0     0  0
  5 12  1  6     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 21  2  0     0  0
 20 24  2  0     0  0
 21 16  1  0     0  0
 22 15  2  0     0  0
 23 13  2  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  5 35  1  1     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 20 23  1  0     0  0
 22 19  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.15490195998574

><pIC50 value against TTDS00242>
6.03198428600636

$$$$

  CDK    9/16/09,9:52

 33 36  0  0  0  0  0  0  0  0999 V2000
   -3.1308  -16.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320  -17.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171  -17.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189  -15.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035  -16.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027  -17.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874  -17.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723  -17.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770  -16.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930  -15.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974  -15.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349  -15.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493  -16.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607  -15.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562  -15.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342  -14.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256  -15.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140  -14.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129  -13.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288  -13.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421  -13.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350  -14.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187  -15.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594  -13.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711  -13.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884  -13.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0001  -13.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938  -12.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438  -17.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470  -18.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695  -19.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632  -18.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676  -14.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.31875876262441

><pIC50 value against TTDS00242>
7.2839966563652

$$$$

          11280715282D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.1875   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9042   -2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9042   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  3  0     0  0
  6  4  3  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  2  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 18 14  2  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.43179827593301

><pIC50 value against TTDS00242>
7.13667713987954

$$$$

          11280715132D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.5042   -2.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7917   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0750   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3625   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0750   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 13  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12 28  1  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 14  1  0     0  0
 20 10  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 16  2  0     0  0
 25 15  1  0     0  0
 26 24  1  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 26  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
 25 26  2  0     0  0
  4  5  1  0     0  0
 21 23  1  0     0  0
 20 19  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.87614835903291

><pIC50 value against TTDS00242>
7.53165266958784

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1792   -0.2625    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1750    0.5583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9000   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.5583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -0.2667    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.6833   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.9708    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  1  4  1  1     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
  6 18  1  6     0  0
 19 18  1  0     0  0
 20  5  1  0     0  0
  2 21  1  6     0  0
  6 10  1  0     0  0
 11  9  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.31425826139774

><pIC50 value against TTDS00242>
6.47366072261016

$$$$

          11280715332D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    5.3250   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -6.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3375   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -6.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14 13  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 24  2  0     0  0
 20 26  1  0     0  0
 21 38  1  0     0  0
 22 37  1  0     0  0
 23 19  1  0     0  0
 24 30  1  0     0  0
 25 28  2  0     0  0
 26 31  2  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 21  2  0     0  0
 31 22  1  0     0  0
 32 12  1  0     0  0
 33 20  1  0     0  0
 34  9  1  0     0  0
 35 34  1  0     0  0
 36  9  1  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 39 14  1  0     0  0
 40 39  1  0     0  0
  8 17  1  0     0  0
  3  5  2  0     0  0
 20 27  2  0     0  0
 19 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
6.60205999132796

$$$$

          11280714522D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    2.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    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  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  4  9  1  1     0  0
  5 10  1  1     0  0
 11 28  1  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 24  2  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
  6  3  1  0     0  0
 22 19  2  0     0  0
 14  8  1  0     0  0
 20 23  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.68402965454308

><pIC50 value against TTDS00242>
6.18575240426808

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
    6.8624  -11.2816    0.0000 C   0  0
    6.8612  -12.1076    0.0000 C   0  0
    7.5749  -12.5198    0.0000 C   0  0
    7.5731  -10.8695    0.0000 C   0  0
    8.2873  -11.2779    0.0000 C   0  0
    8.2907  -12.1097    0.0000 C   0  0
    9.0087  -12.5203    0.0000 O   0  0
    9.7279  -12.1038    0.0000 C   0  0  1  0  0  0
   10.2464   -9.4681    0.0000 O   0  0
    9.7253  -11.2768    0.0000 C   0  0
    9.0019  -10.8568    0.0000 C   0  0
    8.8740   -9.9933    0.0000 C   0  0
    9.4237   -9.4070    0.0000 C   0  0
   10.7381  -10.1241    0.0000 C   0  0
   10.5051  -10.9585    0.0000 C   0  0
   11.1106  -11.5754    0.0000 C   0  0
   11.9493  -11.3591    0.0000 C   0  0
   12.1791  -10.5204    0.0000 C   0  0
   11.5719   -9.9071    0.0000 C   0  0
   10.4422  -12.5140    0.0000 C   0  0
   10.4404  -13.3377    0.0000 C   0  0
   11.1537  -13.7478    0.0000 C   0  0
   11.8672  -13.3344    0.0000 C   0  0
   11.8627  -12.5064    0.0000 C   0  0
   11.1487  -12.1000    0.0000 C   0  0
   12.5819  -13.7437    0.0000 O   0  0
   13.2937  -13.3293    0.0000 C   0  0
   14.0085  -13.7386    0.0000 C   0  0
   14.7203  -13.3242    0.0000 N   0  0
    6.1476  -12.5189    0.0000 O   0  0
   15.4334  -13.7382    0.0000 C   0  0
   16.1431  -13.3273    0.0000 C   0  0
   16.1445  -12.5033    0.0000 C   0  0
   15.4298  -12.0918    0.0000 C   0  0
   14.7139  -12.5043    0.0000 C   0  0
   13.0203  -10.2997    0.0000 O   0  0
   13.2498   -9.4609    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  1
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
 29 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 29 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
 18 36  1  0
 16 17  2  0
 36 37  1  0
M  END

><pIC50 value against TTDS00250>
7.00436480540245

><pIC50 value against TTDS00242>
8.23657200643706

$$$$

  SciTegic01161211212D

 19 21  0  0  0  0            999 V2000
    5.4278    1.8195    0.0000 C   0  0
    5.4266    0.9927    0.0000 C   0  0
    6.1409    0.5802    0.0000 C   0  0
    6.1391    2.2319    0.0000 C   0  0
    4.7123    0.5812    0.0000 Br  0  0
    6.8539    1.8231    0.0000 C   0  0
    6.8542    0.9973    0.0000 C   0  0
    7.6397    0.7423    0.0000 C   0  0
    8.1249    1.4106    0.0000 N   0  0
    7.6393    2.0785    0.0000 C   0  0
    7.8937    2.8626    0.0000 O   0  0
    7.8947   -0.0417    0.0000 O   0  0
    8.9493    1.4109    0.0000 C   0  0
    9.3580    0.6943    0.0000 C   0  0
   10.1816    0.6943    0.0000 C   0  0
   10.5944    1.4088    0.0000 C   0  0
   10.1775    2.1250    0.0000 C   0  0
    9.3552    2.1215    0.0000 C   0  0
   11.4187    1.4102    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
  2  5  1  0
  8 12  2  0
  6  7  1  0
  9 13  1  0
  2  3  1  0
 13 14  2  0
  3  7  2  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
  6  4  2  0
 16 17  1  0
  4  1  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
 16 19  1  0
M  END

><pIC50 value against TTDS00250>
5.39040559077478

><pIC50 value against TTDS00242>
5.09799710864927

$$$$

          11280715542D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -3.8927    1.9759    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1799    2.3890    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4637    1.9795    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4634    1.1520    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6763    0.8964    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1781    0.7339    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8913    1.1483    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5057    0.5980    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1723   -0.1565    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3519   -0.0723    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6767    2.2354    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1919    1.5680    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3735    1.6550    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0390    2.4087    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5288    3.0763    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3455    2.9859    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1968    3.8326    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8340    3.6520    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.7831    0.8576    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0429    0.8564    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4570    1.5713    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2830    1.5701    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 16 18  1  0     0  0
  1  7  1  0     0  0
 12 19  1  0     0  0
  6  4  1  0     0  0
 19 20  1  0     0  0
  7  8  1  0     0  0
 20 21  1  0     0  0
  8  9  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30980391997149

><pIC50 value against TTDS00242>
5.85078088734462

$$$$

          11280715072D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
  9  7  2  0     0  0
  5  4  1  0     0  0
  8 10  2  0     0  0
 19 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
7.92081875395237

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3083   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8  6  2  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12 10  2  0     0  0
 13  4  2  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20  3  1  0     0  0
 21 20  1  0     0  0
 14  5  2  0     0  0
 12  9  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.60205999132796

><pIC50 value against TTDS00242>
6.94692155651658

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1586    4.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    5.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    5.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    5.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    5.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    3.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    3.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2704    4.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    3.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    3.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    4.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    2.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0013    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9394    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8220    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  1  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 30  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
5.90974194706868

><pIC50 value against TTDS00242>
8.09691001300806

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -2.3875    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375   -0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3750   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.7750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9458    0.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1500   -0.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8125    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8000   -1.0125    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8125   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1083    1.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2000   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
  6 10  1  6     0  0
 11  8  1  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 11  2  0     0  0
 16 21  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 23  1  0     0  0
 22  8  1  0     0  0
 23 26  1  0     0  0
 24 28  2  0     0  0
 25  7  1  0     0  0
 26 18  2  0     0  0
 27 17  1  0     0  0
 28 20  1  0     0  0
 29 19  2  0     0  0
  5 30  1  1     0  0
 31 11  1  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
 34 13  1  0     0  0
 13 35  1  1     0  0
 14 36  1  1     0  0
 15 12  1  0     0  0
  3  2  1  0     0  0
 24 29  1  0     0  0
 23 27  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
10.1549019599857

><pIC50 value against TTDS00242>
10.1549019599857

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   -2.5090  -15.2372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5066  -16.0622    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7934  -16.4776    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7961  -14.8220    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0820  -15.2317    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0838  -16.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3693  -16.4739    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3498  -16.0614    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0605  -16.4734    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0623  -17.3006    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7735  -17.7114    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4879  -17.3010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4884  -16.4690    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7721  -16.0597    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0837  -14.4052    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0632  -15.6487    0.0000 H   0  0  0  0  0  0           0  0  0
    0.3498  -16.8883    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1998  -17.7132    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2229  -14.8284    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3657  -14.8166    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3452  -15.2374    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9652  -14.6913    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6373  -13.9329    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1851  -14.0105    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0563  -13.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7658  -13.6323    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3407  -12.8097    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4833  -12.5218    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  8  9  1  0     0  0
 20 15  1  1     0  0
 21 16  1  1     0  0
  8 17  1  1     0  0
 12 18  1  0     0  0
  1  2  2  0     0  0
  1 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  5 20  1  0     0  0
 23 25  1  6     0  0
  6  7  1  0     0  0
 25 26  1  0     0  0
  7  8  1  0     0  0
 25 27  1  0     0  0
  8 21  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.15490195998574

><pIC50 value against TTDS00242>
7.90657831483777

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.2917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -0.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9958   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  4  3  0     0  0
  9 10  1  0     0  0
 10  7  2  0     0  0
 11  2  2  0     0  0
 12  5  1  0     0  0
 13 18  1  0     0  0
 14 12  2  0     0  0
 15  5  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 16  6  2  0     0  0
 14 11  1  0     0  0
 13  9  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.92081875395237

><pIC50 value against TTDS00242>
7.13667713987954

$$$$

          05080814032D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
   11.0903   -3.6122    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8050   -2.3741    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8037   -3.2018    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -3.6146    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5147   -1.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2329   -2.3702    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2380   -3.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0261   -3.4478    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5082   -2.7757    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0179   -2.1098    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3293   -2.7703    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7456   -3.4839    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5699   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9787   -2.7615    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5573   -2.0473    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7345   -2.0557    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2679   -1.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0738   -1.1471    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6296   -1.7567    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3238   -0.3609    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1298   -0.1844    0.0000 C   0  0  1  0  0  0           0  0  0
   16.3798    0.6019    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6856   -0.7940    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1856    0.7784    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4358    1.5646    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2409    1.7373    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4910    2.5227    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9350    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1255    2.9533    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8791    2.1681    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1839    3.9198    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3764   -3.1986    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6612   -3.6100    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9475   -3.1964    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2324   -3.6078    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5186   -3.1942    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5236   -2.3725    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8139   -1.9589    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0964   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0932   -3.1927    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8074   -3.6108    0.0000 C   0  0  0  0  0  0           0  0  0
 18 20  1  0     0  0
 10  6  1  0     0  0
 20 21  1  0     0  0
  5  2  1  0     0  0
 21 22  1  0     0  0
  6  7  1  0     0  0
 21 23  1  1     0  0
 11 12  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
  3  4  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  4  7  2  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  2  3  2  0     0  0
 28 31  1  0     0  0
  3  1  1  0     0  0
 15 16  2  0     0  0
  1 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  9 11  1  0     0  0
 33 34  1  0     0  0
  6  5  2  0     0  0
 34 35  1  0     0  0
 10 17  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9 10  2  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.40450377817443

><pIC50 value against TTDS00242>
7.99567862621736

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 30  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12 18  1  0     0  0
 13 34  1  0     0  0
 14 33  1  0     0  0
 15 11  1  0     0  0
 16 24  2  0     0  0
 17 23  1  0     0  0
 18 25  2  0     0  0
 19 22  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 14  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 10  1  0     0  0
 27 12  1  0     0  0
 28  8  1  0     0  0
 29 28  1  0     0  0
 30 21  1  0     0  0
 31 20  1  0     0  0
 32  8  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
  6  4  2  0     0  0
  9 31  1  0     0  0
 11 17  2  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
6.95860731484177

$$$$

          11280715422D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
    0.0375   -0.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0250    0.3875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6833   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    0.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0250    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542    1.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4000    0.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3833   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    0.7500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 12  1  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 17  1  0     0  0
  4 15  1  6     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18  5  1  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
  2 22  1  6     0  0
  4  9  1  0     0  0
  8  6  1  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
7.67778070526608

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
   -1.0686  -14.1346    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0686  -14.9541    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4963  -14.9541    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7635  -15.3487    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2102  -15.3487    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2794  -13.8792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7635  -13.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2794  -15.2022    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1864  -14.5480    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7635  -16.1788    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2102  -16.1788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4963  -16.5923    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0686  -13.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2102  -14.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9167  -14.9541    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9167  -16.5923    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6337  -15.3487    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6337  -16.1788    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.3475  -16.5911    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2338  -13.1884    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4963  -14.1212    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9240  -14.1212    0.0000 O   0  0  0  0  0  0           0  0  0
  1 13  1  1     0  0
  4  2  1  0     0  0
  2  8  1  0     0  0
  3 21  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 14  1  1     0  0
  5 15  1  0     0  0
  6  9  1  0     0  0
 21  7  1  0     0  0
  9  8  1  0     0  0
 12 10  1  0     0  0
 16 11  1  0     0  0
 12 11  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 18 17  1  0     0  0
 18 19  1  1     0  0
  2  1  1  0     0  0
  6 20  1  1     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
 14 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.75597041096998

><pIC50 value against TTDS00242>
5.19900813873983

$$$$

          11280714562D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -0.4083   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -6.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1833   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7083   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10 21  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16  2  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 16  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
  3  4  1  0     0  0
 17 19  1  0     0  0
 14  7  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.2250   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -9.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -10.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4417   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -8.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167   -7.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -8.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083  -10.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -9.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  6  1  0     0  0
 13 28  1  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 23  2  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  4  5  1  0     0  0
 22 25  2  0     0  0
  8 11  1  0     0  0
 19 24  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.39794000867204

><pIC50 value against TTDS00242>
6.39794000867204

$$$$

          11280714572D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 13  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 29  1  0     0  0
 13 18  1  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 23  2  0     0  0
 23 10  1  0     0  0
 24  8  1  0     0  0
 25 27  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 24  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
  3  4  1  0     0  0
 25 26  1  0     0  0
 22  9  1  0     0  0
 19 13  2  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.30102999566398

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

          11280715072D 1   1.00000     0.00000     0

 19 22  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 16  1  0     0  0
  8  6  2  0     0  0
  5  4  1  0     0  0
 11  9  2  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
7.55284196865778

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -1.0354   -6.4250    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0354   -7.2447    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4632   -7.2447    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7304   -7.6393    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1771   -7.6393    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2460   -6.1696    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7304   -6.0084    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2460   -7.4928    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2198   -6.8385    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7304   -8.4695    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1771   -8.4695    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4632   -8.8829    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0354   -5.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1771   -6.8239    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8836   -7.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8836   -8.8829    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6007   -7.6393    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6007   -8.4695    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.3144   -8.8818    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2004   -5.4789    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4632   -6.4117    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8909   -6.4117    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6087   -5.9993    0.0000 C   0  0  0  0  0  0           0  0  0
  4  2  1  0     0  0
  2  8  1  0     0  0
  3 21  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 14  1  1     0  0
  5 15  1  0     0  0
  6  9  1  0     0  0
 21  7  1  0     0  0
  9  8  1  0     0  0
 12 10  1  0     0  0
 16 11  1  0     0  0
 12 11  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 18 17  1  0     0  0
 18 19  1  1     0  0
  2  1  1  0     0  0
  6 20  1  1     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
 14 22  1  0     0  0
  1 13  1  1     0  0
 22 23  3  0     0  0
M  END

><pIC50 value against TTDS00250>
6.8153085691824

><pIC50 value against TTDS00242>
6.00700490156866

$$$$

          11280715512D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -3.8729    1.0978    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8741    0.2722    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1624    1.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4485    1.1015    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4496    0.2747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7381   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0209    0.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7358    1.5162    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0207    1.0981    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3032    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2996    2.3364    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0195    2.7525    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7340    2.3401    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3087   -0.1406    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5874   -0.1390    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4145    2.7462    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1606   -0.1399    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1606   -0.9649    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  4  3  1  0     0  0
  3  1  2  0     0  0
  8  9  2  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
  2 17  2  0     0  0
 11 12  1  0     0  0
 17  5  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  1  0     0  0
  7 14  2  0     0  0
  4  8  1  0     0  0
  2 15  1  0     0  0
  5  6  1  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.33724216831843

><pIC50 value against TTDS00242>
6.18442225167573

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.3058   -7.6134    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5909   -7.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5909   -6.3776    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3058   -5.9657    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0206   -6.3776    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7313   -5.9657    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4462   -6.3776    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4462   -7.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7313   -7.6134    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0206   -7.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3058   -5.1418    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8802   -5.9657    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1653   -6.3776    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5495   -5.9657    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5495   -5.1418    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1653   -4.7299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8802   -5.1418    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2644   -4.7299    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1653   -7.2015    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1611   -7.6134    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7313   -5.1418    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 15 18  1  0     0  0
 13 19  1  0     0  0
  3 12  1  0     0  0
  8 20  1  0     0  0
  6 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.72124639904717

><pIC50 value against TTDS00242>
5.12580819532093

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    7.4195    1.5706    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4184    0.7456    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1312    0.3339    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1294    1.9823    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8428    1.5743    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8462    0.7435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5634    0.3334    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2818    0.7494    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5565    1.9949    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2803    1.5807    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2723    3.2454    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5495    2.8264    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9959    2.8313    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9959    2.0004    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7142    1.5868    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4331    2.0028    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4291    2.8368    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7102    3.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1396    3.2518    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9949    0.3392    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9928   -0.4831    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7052   -0.8932    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4180   -0.4807    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4140    0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7012    0.7527    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1317   -0.8900    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8429   -0.4766    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5566   -0.8858    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2679   -0.4724    0.0000 N   0  0  3  0  0  0           0  0  0
   15.9775   -0.8843    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6867   -0.4744    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6886    0.3486    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9750    0.7601    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2596    0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7056    0.3348    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  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 10  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
  8 20  1  0     0  0
  5  4  2  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 14  1  0     0  0
 23 26  1  0     0  0
 13 11  1  0     0  0
 26 27  1  0     0  0
 11 12  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  9  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
  2 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.38721614328026

><pIC50 value against TTDS00242>
6.38721614328026

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.6208   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3375   -1.6167    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0500   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7708   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458    3.3458    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3375   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7708   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4833   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4833   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3333    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0333    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2000   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0375    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9208    4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7375    4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0792    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 27  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  8  2  0     0  0
 18 22  2  0     0  0
 19  2  1  0     0  0
 20 23  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 26  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 18 21  1  0     0  0
  3  4  2  0     0  0
 20 24  1  0     0  0
 16 17  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.52

><pIC50 value against TTDS00242>
8.48148606012211

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.9208    0.8458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9208   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2333    0.4458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2333   -0.3542    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6000    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3167    0.5083    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.2833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  4  9  1  6     0  0
 10 26  1  0     0  0
 11 33  1  0     0  0
 12  6  2  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 13  2  0     0  0
 22 16  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 19  1  0     0  0
 26 29  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 25  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
  4  2  1  0     0  0
 12 20  1  0     0  0
 21 18  1  0     0  0
 24 19  2  0     0  0
 32 11  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.14266750356873

><pIC50 value against TTDS00242>
8.82390874094432

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    0.6625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -1.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0792   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 18  1  0     0  0
 17 21  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 11  2  0     0  0
 22 16  1  0     0  0
 23 14  1  0     0  0
 24 17  1  0     0  0
  4  3  1  0     0  0
 20 17  2  0     0  0
 19 16  2  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.55284196865778

><pIC50 value against TTDS00242>
8.4089353929735

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   -2.2125    0.7750    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2083   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5250    0.3833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5208   -0.4167    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8958    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5750    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    0.6208    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9042   -0.0875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9375    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000    1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 28  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15  6  2  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20  8  1  0     0  0
 21 25  2  0     0  0
 22 27  2  0     0  0
 23 20  2  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 16  2  0     0  0
 27 17  1  0     0  0
 28 32  1  0     0  0
 29 22  1  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32 29  1  0     0  0
 13 33  1  1     0  0
 14 34  1  1     0  0
 35 34  1  0     0  0
  4  2  1  0     0  0
 15 23  1  0     0  0
 24 21  1  0     0  0
 26 22  1  0     0  0
 13 14  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.74472749489669

><pIC50 value against TTDS00242>
9.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1500   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5667   -4.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  2  1  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  3  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  6  1  0     0  0
 23 13  1  0     0  0
 24 10  2  0     0  0
 25 11  2  0     0  0
 26 29  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 23  2  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 18 16  2  0     0  0
  4 11  1  0     0  0
 12 14  1  0     0  0
 31 25  1  0     0  0
 26 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.81332613250026

><pIC50 value against TTDS00242>
5.81332613250026

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    4.1050   -6.2240    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1038   -7.0502    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8175   -7.4623    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8157   -5.8118    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5300   -6.2204    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5288   -7.0476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2408   -7.4599    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9584   -7.0497    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2431   -5.8054    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9585   -6.2238    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6763   -5.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6799   -4.9848    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9598   -4.5685    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2449   -4.9813    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6708   -7.4630    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3900   -7.4614    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8192   -8.2861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3944   -4.5748    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5319   -4.5686    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
5.43062609038495

$$$$

          11280715072D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  8  2  0     0  0
 11  8  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20 19  1  0     0  0
  3  6  1  0     0  0
 12  7  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.15490195998574

><pIC50 value against TTDS00242>
7.22914798835786

$$$$

          11280715282D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    4.9042   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6167   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  3  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 16  2  0     0  0
 11  7  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 12  9  2  0     0  0
 15 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.85387196432176

><pIC50 value against TTDS00242>
8.50863830616573

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    4.4542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  8  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
  4  3  1  0     0  0
 13 16  2  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
6.67571754470231

$$$$

          11280715482D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15 10  2  0     0  0
 16 13  2  0     0  0
 17 19  2  0     0  0
 18  8  1  0     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
  2  5  2  0     0  0
 17 11  1  0     0  0
 12  8  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.03151705144607

><pIC50 value against TTDS00242>
5.47237009912866

$$$$

          11280715522D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.7702    1.0204    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7715    0.1941    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0597   -0.2180    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0618    1.4325    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6551    1.0243    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6557    0.1988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4410   -0.0559    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4402    1.2800    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9248    0.6068    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7455    0.6894    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0880    1.4441    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6034    2.1173    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7763    2.0357    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9425    2.8678    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4853   -0.2165    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3289   -0.1007    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2942    2.7034    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9139   -0.8121    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3224   -1.5271    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9074   -2.2385    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8739    3.4179    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6047    2.2531    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9869    3.1489    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 17 21  1  0     0  0
  5  6  1  0     0  0
 17 22  1  0     0  0
 17 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
6.89279003035213

$$$$

          11290712382D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   10.1591   -6.4676    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1581   -7.2947    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8724   -7.7075    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8707   -6.0548    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5856   -6.4641    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5842   -7.2968    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3006   -7.7120    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0231   -7.2992    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0244   -6.4665    0.0000 C   0  0  2  0  0  0           0  0  0
   12.3034   -6.0466    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2981   -8.5371    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8721   -8.5325    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4446   -6.0553    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8684   -5.2298    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7400   -6.0560    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4524   -6.4722    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1675   -6.0623    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1701   -5.2364    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4517   -4.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7396   -5.2345    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8851   -4.8249    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5817   -4.8153    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5794   -3.9904    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2927   -3.5759    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2904   -2.7508    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0038   -2.3364    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0014   -1.5114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7147   -1.0969    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7124   -0.2720    0.0000 C   0  0  0  0  0  0           0  0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  7 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  1 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.94692155651658

><pIC50 value against TTDS00242>
6.36051351073141

$$$$

          11280715332D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    5.3250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -3.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 19  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 13  2  0     0  0
 17 23  2  0     0  0
 18 25  1  0     0  0
 19  8  1  0     0  0
 20 37  1  0     0  0
 21 36  1  0     0  0
 22 17  1  0     0  0
 23 29  1  0     0  0
 24 27  2  0     0  0
 25 30  2  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 18  1  0     0  0
 33  9  1  0     0  0
 34 33  1  0     0  0
 35  9  1  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
  8 15  1  0     0  0
  3  5  2  0     0  0
 18 26  2  0     0  0
 17 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
6.44369749923271

$$$$

  SciTegic03291108482D

 30 34  0  0  0  0            999 V2000
    2.2309   -1.3488    0.0000 S   0  0
   -1.7462    0.0282    0.0000 O   0  0
    2.0053    0.4959    0.0000 O   0  5
    1.5638    1.8549    0.0000 O   0  0
   -0.3485   -1.0939    0.0000 N   0  0
   -0.7901    1.0901    0.0000 N   0  0
   -0.0055    1.3451    0.0000 N   0  0
    2.2309   -0.0139    0.0000 N   0  0
    1.3922    1.0480    0.0000 N   0  3
    0.6910   -2.1334    0.0000 N   0  0
    0.4361   -0.0139    0.0000 C   0  0
   -0.3485   -0.2689    0.0000 C   0  0
    0.9210   -0.6814    0.0000 C   0  0
    0.4361   -1.3488    0.0000 C   0  0
    0.6076    0.7930    0.0000 C   0  0
    1.7460   -0.6814    0.0000 C   0  0
   -0.9616    0.2831    0.0000 C   0  0
   -1.0160   -1.5788    0.0000 C   0  0
    3.0156   -1.0939    0.0000 C   0  0
    3.0156   -0.2689    0.0000 C   0  0
   -0.9297   -2.3993    0.0000 C   0  0
   -1.7696   -1.2433    0.0000 C   0  0
   -1.4032    1.6422    0.0000 C   0  0
    3.7300   -1.5064    0.0000 C   0  0
    3.7300    0.1436    0.0000 C   0  0
   -1.5972   -2.8842    0.0000 C   0  0
   -2.4371   -1.7282    0.0000 C   0  0
    4.4445   -1.0939    0.0000 C   0  0
    4.4445   -0.2689    0.0000 C   0  0
   -2.3508   -2.5487    0.0000 C   0  0
  1 16  1  0
  1 19  1  0
  2 17  2  0
  3  9  1  0
  4  9  2  0
  5 12  1  0
  5 14  1  0
  5 18  1  0
  6  7  1  0
  6 17  1  0
  6 23  1  0
  7 15  2  0
  8 16  2  0
  8 20  1  0
  9 15  1  0
 10 14  1  0
 11 12  2  0
 11 13  1  0
 11 15  1  0
 12 17  1  0
 13 14  2  0
 13 16  1  0
 18 21  1  0
 18 22  1  0
 19 20  1  0
 19 24  2  0
 20 25  2  0
 21 26  1  0
 22 27  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 30  1  0
 28 29  2  0
M  CHG  2   3  -1   9   1
M  END

><pIC50 value against TTDS00250>
5.22109228875987

><pIC50 value against TTDS00242>
5.30251434217388

$$$$

          11280714522D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    1.1167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -1.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8250   -1.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3083   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -3.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
  4 10  1  1     0  0
  3 11  1  1     0  0
 12 27  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 23  2  0     0  0
 20 24  2  0     0  0
 21  8  1  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 13  2  0     0  0
 26 20  1  0     0  0
 27 30  1  0     0  0
 28 17  1  0     0  0
 29 19  1  0     0  0
 30 26  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  2  4  1  0     0  0
 17  7  1  0     0  0
 22 19  1  0     0  0
 20 25  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.06499684854635

><pIC50 value against TTDS00242>
5.98296666070122

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 22  0     1  0            999 V2000
    0.0625    0.4958    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0750   -0.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7917   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.4958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7792    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6625    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  2  8  1  1     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
  1 13  1  6     0  0
 14 16  2  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
  5 17  1  6     0  0
 18 14  1  0     0  0
 19  4  1  0     0  0
 20 17  1  0     0  0
 10  7  1  0     0  0
  9  3  1  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.4089353929735

><pIC50 value against TTDS00242>
6.69250396208679

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    9.8495  -10.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8495  -11.4903    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5599  -11.9005    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5599  -10.2505    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2750  -10.6653    0.0000 C   0  0  1  0  0  0           0  0  0
   11.2760  -11.4903    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9870  -11.8995    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7015  -11.4884    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9849  -10.2496    0.0000 C   0  0  2  0  0  0           0  0  0
   12.7032  -10.6625    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6985   -9.0085    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4167   -9.4214    0.0000 C   0  0  1  0  0  0           0  0  0
   13.4146  -10.2516    0.0000 C   0  0  1  0  0  0           0  0  0
   14.2035  -10.5101    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6931   -9.8397    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2068   -9.1670    0.0000 C   0  0  2  0  0  0           0  0  0
   11.9779  -11.0664    0.0000 H   0  0  0  0  0  0           0  0  0
   13.4090  -11.0709    0.0000 H   0  0  0  0  0  0           0  0  0
   12.6980   -9.8403    0.0000 H   0  0  0  0  0  0           0  0  0
   11.2669   -9.8449    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4090   -8.6006    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4622   -8.3873    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9733   -9.4277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5524   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1389  -11.9005    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9952   -8.9515    0.0000 C   0  0  0  0  0  0           0  0  0
 11 23  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
  1  4  1  0     0  0
  2  3  1  0     0  0
  5  9  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  6  7  2  0     0  0
  9 17  1  6     0  0
  7  8  1  0     0  0
 13 18  1  6     0  0
  8 10  1  0     0  0
 10 19  1  1     0  0
  9 10  1  0     0  0
  5 20  1  1     0  0
  3  6  1  0     0  0
 12 21  1  1     0  0
  5  4  1  0     0  0
 16 22  1  1     0  0
  5  6  1  0     0  0
  9 23  1  0     0  0
 20 24  2  0     0  0
 10 13  1  0     0  0
  2 25  1  1     0  0
 12 11  1  0     0  0
 16 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
5.97881070093006

$$$$

  CDK    9/16/09,10:2

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.2117  -10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106  -11.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248  -12.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230  -10.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378  -10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749  -11.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553  -10.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761  -10.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989  -10.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072   -9.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -9.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -9.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852  -11.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017   -8.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -9.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546   -9.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789   -9.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964  -12.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -9.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686  -12.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559  -11.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422  -12.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411  -12.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596  -13.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704  -12.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 15  1  6  0  0  0 
  5  9  1  0  0  0  0 
 12 16  1  1  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  3  0  0  0  0 
  8 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 20  1  0  0  0  0 
  5  4  2  0  0  0  0 
  9 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
  9 14  1  0  0  0  0 
 26 27  2  0  0  0  0 
 10 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.45593195564972

><pIC50 value against TTDS00242>
6.17392519729917

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   18.1916  -19.1358    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1904  -19.9620    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9021  -20.3742    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9001  -18.7237    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6171  -19.1317    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6177  -19.9574    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4031  -20.2120    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4022  -18.8762    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8869  -19.5494    0.0000 C   0  0  3  0  0  0           0  0  0
   21.7075  -19.4668    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0502  -18.7120    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5655  -18.0388    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7384  -18.1203    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9045  -17.2882    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4765  -20.3728    0.0000 O   0  0  0  0  0  0           0  0  0
   21.2910  -20.2568    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2563  -17.4526    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8759  -20.9682    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2845  -21.6835    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8694  -22.3949    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4368  -17.5362    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 17 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
6.57839607313017

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 13  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 29  1  0     0  0
 13 18  1  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 23  2  0     0  0
 23 10  1  0     0  0
 24  8  1  0     0  0
 25 27  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  3  4  1  0     0  0
 25 26  1  0     0  0
 22  9  1  0     0  0
 19 13  2  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.48811663902113

><pIC50 value against TTDS00242>
6.48811663902113

$$$$

          11280715542D 1   1.00000     0.00000     0

 26 30  0     1  0            999 V2000
    4.5135   -7.0871    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2293   -6.6724    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9443   -7.0840    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9486   -7.9101    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7346   -8.1589    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7277   -6.8232    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2173   -7.4916    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0372   -7.4052    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3733   -6.6475    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -5.9753    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0617   -6.0646    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2213   -5.2235    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2308   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5091   -7.9150    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8997   -8.4703    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2378   -9.2269    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0611   -9.1367    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6229   -8.1491    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2537   -8.8315    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6592   -9.4928    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2901  -10.1713    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5713   -5.4025    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8235   -4.6163    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1534   -4.1356    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4912   -4.6220    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7469   -5.4048    0.0000 C   0  0  0  0  0  0           0  0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  6     0  0
 18 19  1  0     0  0
  1 14  2  0     0  0
 19 20  1  0     0  0
 13  4  2  0     0  0
 20 21  1  0     0  0
  3  2  2  0     0  0
 11 22  1  0     0  0
 22 23  1  0     0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.01772876696043

><pIC50 value against TTDS00242>
7.46852108295774

$$$$

          11280715522D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -6.7985    1.1021    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7972    0.2764    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0824   -0.1355    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0844    1.5140    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3679    1.1061    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3673    0.2810    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5824    0.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    1.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0989    0.6888    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2786    0.7713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9363    1.5257    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4207    2.1984    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2473    2.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0817    2.9486    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.5106   -0.1341    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6950   -0.0183    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7291    2.7843    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1098   -0.7293    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7015   -1.4440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1163   -2.1550    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2081    3.4546    0.0000 N   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 17 21  3  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
5.78251605578609

$$$$

          11280715282D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    4.8792   -2.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8792   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6000   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 16  2  0     0  0
 11  7  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  2  1  0     0  0
 12  9  2  0     0  0
 15 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
7.74472749489669

$$$$

  SciTegic03291108572D

 28 29  0  0  1  0            999 V2000
    0.6107   -2.8372    0.0000 O   0  0
    2.7541   -0.7747    0.0000 O   0  0
   -2.2472    0.4628    0.0000 O   0  0
   -0.1038   -1.5997    0.0000 N   0  0
    2.0397   -2.0122    0.0000 N   0  0
   -2.9616   -0.7747    0.0000 N   0  0
    1.3252   -1.5997    0.0000 C   0  0
    0.6107   -2.0122    0.0000 C   0  0
    3.4686   -2.0122    0.0000 C   0  0
    2.7541   -1.5997    0.0000 C   0  0
    4.8975   -2.8372    0.0000 C   0  0
    1.3252   -0.7747    0.0000 C   0  0
    5.6120   -3.2497    0.0000 C   0  0
   -0.8182   -2.0122    0.0000 C   0  0
   -0.1038   -0.7747    0.0000 C   0  0
   -1.5327   -0.7747    0.0000 C   0  0
    4.1831   -1.5997    0.0000 C   0  0
    3.4686   -2.8372    0.0000 C   0  0
    4.8975   -2.0122    0.0000 C   0  0
    4.1831   -3.2497    0.0000 C   0  0
   -1.5327   -1.5997    0.0000 C   0  0
   -0.8182   -0.3622    0.0000 C   0  0
   -2.2472   -0.3622    0.0000 C   0  0
    0.6107   -0.3622    0.0000 C   0  0
    2.0397   -0.3622    0.0000 C   0  0
    6.3265   -3.6622    0.0000 C   0  0
    5.1995   -3.9642    0.0000 C   0  0
    6.0245   -2.5353    0.0000 C   0  0
  1  8  2  0
  2 10  2  0
  3 23  2  0
  4  8  1  0
  4 14  1  0
  4 15  1  0
  5  7  1  0
  5 10  1  0
  6 23  1  0
  7  8  1  0
  7 12  1  0
  9 10  1  0
  9 17  2  0
  9 18  1  0
 11 13  1  0
 11 19  2  0
 11 20  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 21  1  0
 15 22  1  0
 16 21  1  0
 16 22  1  0
 16 23  1  0
 17 19  1  0
 18 20  2  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.0958   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708   -0.1125    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8083   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    1.1458    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3750    0.7250    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8083    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.3375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6583   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833    1.7250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  2  8  1  6     0  0
  9  6  2  0     0  0
  5 10  1  6     0  0
 11 26  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 21  2  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 12  1  0     0  0
 23 13  2  0     0  0
  4 24  1  6     0  0
 25 19  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 18  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
  4 35  1  1     0  0
  4  5  1  0     0  0
 17  9  1  0     0  0
 19 22  2  0     0  0
 18 20  1  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74714696902011

><pIC50 value against TTDS00242>
7.34678748622466

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   -4.9994  -18.2676    0.0000 C   0  0
   -5.0005  -19.0926    0.0000 C   0  0
   -4.2878  -19.5042    0.0000 C   0  0
   -4.2896  -17.8560    0.0000 C   0  0
   -3.5763  -18.2640    0.0000 C   0  0
   -3.5729  -19.0946    0.0000 C   0  0
   -2.8558  -19.5047    0.0000 O   0  0
   -2.1375  -19.0887    0.0000 C   0  0  2  0  0  0
   -1.6197  -16.4564    0.0000 O   0  0
   -2.1401  -18.2630    0.0000 C   0  0
   -2.8626  -17.8435    0.0000 C   0  0
   -2.9903  -16.9810    0.0000 C   0  0
   -2.4413  -16.3954    0.0000 C   0  0
   -1.1286  -17.1116    0.0000 C   0  0
   -1.3613  -17.9450    0.0000 C   0  0
   -0.7566  -18.5611    0.0000 C   0  0
    0.0811  -18.3450    0.0000 C   0  0
    0.3106  -17.5074    0.0000 C   0  0
   -0.2958  -16.8949    0.0000 C   0  0
    1.1507  -17.2870    0.0000 O   0  0
   -1.4242  -19.4985    0.0000 C   0  0
   -1.4260  -20.3212    0.0000 C   0  0
   -0.7135  -20.7308    0.0000 C   0  0
   -0.0010  -20.3178    0.0000 C   0  0
   -0.0055  -19.4910    0.0000 C   0  0
   -0.7185  -19.0851    0.0000 C   0  0
    0.7128  -20.7266    0.0000 O   0  0
    1.4238  -20.3128    0.0000 C   0  0
    2.1376  -20.7215    0.0000 C   0  0
    2.8485  -20.3077    0.0000 N   0  0
   -5.7133  -19.5033    0.0000 O   0  0
    2.9319  -19.4899    0.0000 C   0  0
    3.5954  -20.6350    0.0000 C   0  0
    3.7560  -19.3267    0.0000 C   0  0
    4.1540  -20.0247    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
8.06048074738138

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1167    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1375   -0.3542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8500    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.4750    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2958   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  2  3  1  1     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 10  2  0     0  0
  1 17  1  6     0  0
  7 18  1  6     0  0
 19 14  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 13  9  1  0     0  0
 12  4  1  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
   -5.5662    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807    4.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    3.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7096    2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662    3.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    4.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    4.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4228    5.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    3.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    4.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    4.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    4.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    6.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    6.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    5.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 18  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
7.0268721464003

><pIC50 value against TTDS00242>
9

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.1125   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    3.4958    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -0.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042    1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 27  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  8  2  0     0  0
 18 22  2  0     0  0
 19  2  1  0     0  0
 20 23  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 26  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
 18 21  1  0     0  0
  3  4  2  0     0  0
 20 24  1  0     0  0
 16 17  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.03621217265444

><pIC50 value against TTDS00242>
8.72124639904717

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -1.0045  -13.4517    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0057  -14.2782    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2916  -14.6906    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2934  -13.0394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7183  -13.0398    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4211  -13.4481    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4199  -14.2803    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1360  -14.6950    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8579  -14.2823    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1384  -13.0308    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8554  -13.4501    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4759  -12.8978    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1423  -12.1370    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3158  -12.2193    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5713  -14.6948    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5689  -15.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2815  -15.9296    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9964  -15.5179    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9943  -14.6896    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2811  -14.2810    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7104  -15.9294    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2919  -15.5147    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0058  -15.9264    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5639  -13.8596    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4203  -12.6152    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8521  -15.1041    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
  3  7  2  0     0  0
  9 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  6  4  2  0     0  0
 16 17  1  0     0  0
  6 10  1  0     0  0
 17 18  2  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 11  1  0     0  0
 18 21  1  0     0  0
 10 11  1  0     0  0
  3 22  1  0     0  0
  4  1  1  0     0  0
 22 23  1  0     0  0
 11 24  1  1     0  0
  1  5  1  0     0  0
 10 25  1  1     0  0
  6  7  1  0     0  0
  9 26  1  1     0  0
M  END

><pIC50 value against TTDS00250>
8.22402566887063

><pIC50 value against TTDS00242>
6.83268266525182

$$$$

          11280715502D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   12.5501   -7.0017    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5489   -7.8278    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2627   -8.2400    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2609   -6.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9751   -6.9980    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9740   -7.8253    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6858   -8.2376    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4034   -7.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6882   -6.5832    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4036   -7.0014    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1214   -6.5911    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1250   -5.7626    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4048   -5.3463    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6900   -5.7589    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1159   -8.2407    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8352   -8.2391    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8394   -5.3526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9770   -5.3464    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
 14 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.04575749056067

><pIC50 value against TTDS00242>
6.23284413391782

$$$$

          11280715522D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   17.9060  -26.6622    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9047  -27.4889    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6170  -27.9014    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6150  -26.2498    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3325  -26.6581    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3331  -27.4843    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1190  -27.7391    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1180  -26.4024    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6030  -27.0761    0.0000 C   0  0  3  0  0  0           0  0  0
   21.4243  -26.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7670  -26.2381    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2822  -25.5645    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4544  -25.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6214  -24.8134    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1904  -27.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   21.0075  -27.7840    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9720  -24.9779    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5921  -28.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0009  -29.2116    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5856  -29.9234    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3117  -24.2264    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8300  -23.5586    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0092  -23.6420    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6724  -24.3988    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1561  -25.0634    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 17 21  2  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
  8 13  2  0     0  0
 24 25  2  0     0  0
 25 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.92081875395237

><pIC50 value against TTDS00242>
7.38721614328026

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.7250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.7333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -0.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4208    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  8  2  0     0  0
 10 13  2  0     0  0
 11  3  2  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14  9  1  0     0  0
 15  2  1  0     0  0
 16 12  2  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
  7  5  2  0     0  0
 10  9  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.55284196865778

><pIC50 value against TTDS00242>
7.56863623584101

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
   -0.1486    1.9939    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1486    1.1739    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5771    1.1739    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8440    0.7791    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2913    0.7791    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6410    2.2494    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8440    2.4107    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5771    1.9939    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6410    0.9257    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1070    1.5803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8440   -0.0514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2913   -0.0514    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5771   -0.4650    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1486    2.8390    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2913    1.5948    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9981    1.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9981   -0.4650    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7155    0.7791    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7155   -0.0514    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.4295   -0.4639    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6866    2.9404    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2991    2.4198    0.0000 C   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  3  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
6.79588001734407

$$$$

  SciTegic01161211242D

 52 55  0  0  0  0            999 V2000
    8.5992    2.1438    0.0000 C   0  0
   12.2120    7.3963    0.0000 C   0  0
   12.0472   13.7692    0.0000 C   0  0
    8.6164    0.6439    0.0000 N   0  0
   13.1075    6.1929    0.0000 N   0  0
   13.4790   13.3220    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    9.7994    3.0407    0.0000 C   0  0
   12.6557    8.8273    0.0000 C   0  0
   10.8255    5.4296    0.0000 C   0  0
   12.0816   11.3631    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0
    7.1675    2.5910    0.0000 C   0  0
   10.7908    6.9165    0.0000 C   0  0
   11.1795   12.5456    0.0000 C   0  0
    1.7138   -1.2033    0.0000 O   0  0
    4.0872    0.0382    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    7.1952    0.1641    0.0000 C   0  0
   12.2398    4.9694    0.0000 C   0  0
   13.4962   11.8221    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   11.6371    9.9296    0.0000 N   0  0
    9.6233    4.5312    0.0000 N   0  0
   11.5650   15.1877    0.0000 C   0  0
    4.8208    1.3475    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
    7.6550   18.6157    0.0000 C   0  0
   10.9019    2.5671    0.0000 O   0  0
   13.8260    9.0923    0.0000 O   0  0
    6.4781   18.8500    0.0000 N   0  0
   -3.6217    1.4865    0.0000 N   0  0
    4.7008   -0.9930    0.0000 O   0  0
    8.1380   17.1948    0.0000 C   0  0
   12.3561   16.0900    0.0000 O   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   10.0930   15.4807    0.0000 N   0  0
    8.4461   19.5180    0.0000 N   0  0
    9.6100   16.9017    0.0000 C   0  0
   14.3074    6.2066    0.0000 C   0  0
    9.5952   -0.0504    0.0000 C   0  0
   14.4417   14.0385    0.0000 C   0  0
   17.1830    9.1155    0.0000 Cl  0  0
   -4.9575    4.9246    0.0000 Cl  0  0
   -7.2559    0.8558    0.0000 Cl  0  0
   -4.9153    0.7255    0.0000 C   0  0
   -3.6376    2.9873    0.0000 C   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -4.9448    3.7247    0.0000 C   0  0
  1  4  1  0
  2  5  1  0
  3  6  1  0
  1  8  1  0
  2  9  1  0
  1 13  2  0
 12 13  1  0
  2 14  2  0
 10 14  1  0
  3 15  2  0
 11 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  2  0
  4 19  1  0
 12 19  2  0
  5 20  1  0
 10 20  2  0
  6 21  1  0
 11 21  2  0
 18 22  1  0
  9 23  1  0
 11 23  1  0
  8 24  1  0
 10 24  1  0
  3 25  1  0
 12 26  1  0
 17 26  1  0
 16 27  1  0
 22 27  2  0
 22 29  1  0
 28 29  2  0
  8 31  2  0
  9 32  2  0
 30 33  2  0
 28 34  1  0
 17 35  2  0
 30 36  1  0
 25 37  2  0
 27 38  1  0
 28 39  1  0
 38 39  2  0
 25 40  1  0
 30 41  1  0
 36 42  1  0
 40 42  1  0
  5 43  1  0
  4 44  1  0
  6 45  1  0
 34 49  1  0
 34 50  1  0
 48 51  1  0
 49 51  1  0
 47 52  1  0
 50 52  1  0
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

  SciTegic10041218112D

 32 35  0  0  1  0            999 V2000
    9.8083   -5.0649    0.0000 C   0  0  2  0  0  0
    9.0872   -6.2994    0.0000 C   0  0  1  0  0  0
    6.2373   -1.3607    0.0000 S   0  0
    9.7936   -5.8866    0.0000 C   0  0  2  0  0  0
    8.3728   -5.8907    0.0000 C   0  0  1  0  0  0
    7.6551   -6.3036    0.0000 C   0  0
    9.0882   -4.6504    0.0000 C   0  0
    8.3705   -5.0633    0.0000 C   0  0  2  0  0  0
    7.6575   -7.1366    0.0000 C   0  0
    9.0896   -7.1324    0.0000 C   0  0
   10.5817   -6.1525    0.0000 C   0  0
    6.9350   -5.8948    0.0000 C   0  0
   10.5893   -4.8173    0.0000 C   0  0  2  0  0  0
    7.0589   -1.3583    0.0000 O   0  0
    5.4156   -1.3630    0.0000 O   0  0
    8.3776   -7.5453    0.0000 C   0  0
    6.9397   -7.5494    0.0000 C   0  0
   11.0705   -5.4892    0.0000 C   0  0
    6.2396   -2.1823    0.0000 O   0  0
    6.2367   -7.1406    0.0000 C   0  0
    6.2349   -0.5391    0.0000 C   0  0
    6.2344   -6.3190    0.0000 C   0  0
    9.8002   -4.2433    0.0000 C   0  0
   10.8495   -4.0349    0.0000 O   0  0
    7.6503   -4.6432    0.0000 C   0  0
    5.5303   -7.5535    0.0000 O   0  0
    6.9426   -2.5911    0.0000 C   0  0
    7.6593   -3.8215    0.0000 C   0  0
    6.9450   -3.4127    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3 19  1  0
  4  1  1  0
  5  8  1  0
  6  5  1  0
  7  1  1  0
  8  7  1  0
  9  6  2  0
 10  2  1  0
 11  4  1  0
 12  6  1  0
 13  1  1  0
 14  3  2  0
 15  3  2  0
 16 10  1  0
 17  9  1  0
 18 13  1  0
 19 27  1  0
 20 22  1  0
 21  3  1  0
 22 12  2  0
  1 23  1  1
 13 24  1  1
  8 25  1  1
 26 20  1  0
 27 29  1  0
 28 25  1  0
 29 28  1  0
 11 18  1  0
  2  5  1  0
  9 16  1  0
 17 20  2  0
  5 30  1  6
  2 31  1  1
  4 32  1  6
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
8.22184874961636

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.1750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    2.1458    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.1083    0.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3167    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1125   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  9  3  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19  3  1  0     0  0
 20 13  1  0     0  0
 21  6  1  0     0  0
 22 15  1  0     0  0
 16 12  1  0     0  0
  3  6  2  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.34678748622466

><pIC50 value against TTDS00242>
6.93554201077308

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
    3.2152  -13.1791    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9271  -12.7664    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6425  -13.1755    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6427  -14.0019    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4288  -14.2571    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9289  -14.4194    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2166  -14.0056    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6030  -14.5551    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9360  -15.3086    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7554  -15.2246    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4284  -12.9199    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9126  -13.5864    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7299  -13.4995    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0641  -12.7468    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5748  -12.0801    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7592  -12.1704    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9065  -11.3247    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3208  -14.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2714  -11.5050    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1458  -14.2970    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1802  -10.6811    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5149  -11.1689    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5594  -13.5831    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3844  -13.5843    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 19 22  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 20 23  1  0     0  0
 10  6  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.15490195998574

><pIC50 value against TTDS00242>
6.37468754903833

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
   15.1084   -2.4651    0.0000 C   0  0
   14.3894   -2.8726    0.0000 C   0  0
   14.3894   -1.2193    0.0000 O   0  0
   15.1084   -1.6401    0.0000 C   0  0
   13.6771   -2.4651    0.0000 C   0  0
   13.6771   -1.6335    0.0000 C   0  0
   10.8277   -1.6335    0.0000 O   0  0
   15.8208   -2.8759    0.0000 C   0  0
   10.1153   -1.2226    0.0000 C   0  0
   10.8277    0.0165    0.0000 O   0  0
   11.5401   -1.2226    0.0000 C   0  0
   10.1153   -0.3976    0.0000 C   0  0
   12.9648   -1.2226    0.0000 C   0  0
    9.3964   -1.6401    0.0000 C   0  0
   11.5401   -0.3976    0.0000 C   0  0
   15.8208   -1.2226    0.0000 C   0  0
   12.2524   -1.6335    0.0000 C   0  0
   16.5332   -2.4651    0.0000 C   0  0
    8.6807   -1.2226    0.0000 C   0  0
    7.9683   -1.6401    0.0000 C   0  0
   14.3862   -3.7009    0.0000 O   0  0
   16.5332   -1.6401    0.0000 C   0  0
    7.9683   -2.4651    0.0000 C   0  0
   12.9648   -0.3943    0.0000 C   0  0
    9.3964   -2.4651    0.0000 C   0  0
   12.2524    0.0133    0.0000 C   0  0
    8.6840   -2.8759    0.0000 C   0  0
   12.9614   -2.8726    0.0000 O   0  0
   15.8142   -3.7009    0.0000 O   0  0
    7.2461   -1.2226    0.0000 O   0  0
    9.3964    0.0133    0.0000 C   0  0
   17.2521   -1.2226    0.0000 O   0  0
    7.2560   -2.8759    0.0000 O   0  0
    9.3931    0.8383    0.0000 N   0  0
    7.2461   -0.3976    0.0000 C   0  0
    9.3897    1.6633    0.0000 N   0  3
    9.3865    2.4883    0.0000 N   0  5
  3  4  1  0
  4  1  2  0
  5  2  1  0
  6  3  1  0
  7 11  1  0
  8  1  1  0
  9  7  1  0
 10 15  1  0
 11 17  1  0
 12 10  1  0
  6 13  1  0
  9 14  1  0
 15 26  1  0
 16  4  1  0
 17 13  2  0
 18  8  2  0
 19 14  2  0
 20 19  1  0
 21  2  2  0
 22 18  1  0
 23 27  1  0
 24 13  1  0
 25 14  1  0
 26 24  2  0
 27 25  2  0
  5 28  1  0
 29  8  1  0
 30 20  1  0
 12 31  1  0
 32 22  1  0
 33 23  1  0
 34 31  1  0
 35 30  1  0
 16 22  2  0
  5  6  2  0
 15 11  2  0
  9 12  1  0
 23 20  2  0
 34 36  2  0
  2  1  1  0
 36 37  2  0
M  CHG  2  36   1  37  -1
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714562D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.3167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 26  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 13  2  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 19 21  2  0     0  0
  8 17  1  0     0  0
 24 23  1  0     0  0
 35 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280715542D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
    0.6266    0.2621    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6255   -0.5639    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3391   -0.9761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3373    0.6742    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0515    0.2658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0517   -0.5594    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8365   -0.8140    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8361    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3218   -0.1506    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1416   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4822    0.6885    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9965    1.3601    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1703    1.2768    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0881   -0.9752    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6867    1.9434    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3339    2.1114    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7270   -0.8611    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5506   -0.8653    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9588   -1.5807    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
  2 14  1  0     0  0
  6  7  1  0     0  0
 13 15  1  0     0  0
  7  9  1  0     0  0
 12 16  2  0     0  0
  8  5  1  0     0  0
  9 17  1  6     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
6.34198860334289

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.0833    2.0958    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0875    0.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625    1.6708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3625    0.8375    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8000    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -0.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8083    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.5917    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2333    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    0.4208    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.9458    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13 15  1  0     0  0
 14  7  2  0     0  0
 15 20  1  0     0  0
 16 10  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21  8  1  0     0  0
 22 26  2  0     0  0
 23 27  1  0     0  0
 24 21  2  0     0  0
 25 16  2  0     0  0
 26 18  1  0     0  0
 27 19  2  0     0  0
 28 17  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 13 33  1  1     0  0
 30 34  1  1     0  0
  4  2  1  0     0  0
 14 24  1  0     0  0
 23 28  2  0     0  0
 25 22  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.2839966563652

><pIC50 value against TTDS00242>
8.88605664769316

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
    9.7861  -22.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849  -22.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997  -23.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979  -21.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2133  -22.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136  -22.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0040  -23.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4924  -22.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036  -21.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3141  -22.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7262  -23.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5505  -23.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9635  -22.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5464  -21.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235  -21.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715  -21.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7885  -22.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999  -24.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856  -24.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3132  -23.9316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 11 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.72124639904717

><pIC50 value against TTDS00242>
6.64397414280688

$$$$

          11280714512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10 13  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13 11  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
  5  4  1  0     0  0
  9 10  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.73048705578208

><pIC50 value against TTDS00242>
6.79048498545737

$$$$

          11280715542D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    2.5114  -20.8611    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250  -20.4470    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9377  -20.8578    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9421  -21.6826    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7264  -21.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7194  -20.5989    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2090  -21.2648    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0274  -21.1778    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3624  -20.4219    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8766  -19.7522    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0521  -19.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2090  -19.0025    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2266  -22.1010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5070  -21.6876    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8967  -22.2433    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2336  -22.9979    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0555  -22.9070    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6137  -21.9234    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5637  -19.1760    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2456  -22.6034    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6504  -23.2620    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2823  -23.9419    0.0000 C   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 20 21  1  0     0  0
 13  4  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
5.2231535913047

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
  2  5  2  0     0  0
 14  9  1  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.65560772631489

><pIC50 value against TTDS00242>
5.50334706074908

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -2.3500    0.7458    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3458   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625    0.3583    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6583   -0.4417    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7125    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.5958    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7667   -0.1167    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0833    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0625    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 28  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23 20  2  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 18  1  0     0  0
 27 19  2  0     0  0
 28 32  1  0     0  0
 29 22  1  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32 29  1  0     0  0
 13 33  1  1     0  0
 14 34  1  1     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  4  2  1  0     0  0
 15 23  1  0     0  0
 24 21  2  0     0  0
 26 22  2  0     0  0
 13 14  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.48148606012211

><pIC50 value against TTDS00242>
9

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.4792   -4.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -4.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2000   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 22  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17  7  1  0     0  0
 18 20  2  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26  9  1  0     0  0
 27 15  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
 17 16  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.53313237964589

><pIC50 value against TTDS00242>
7.35359627377693

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 28  1  0     0  0
 14 17  1  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 22  2  0     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
 23 25  2  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 14  1  0     0  0
 27 23  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 23 24  1  0     0  0
  8 20  1  0     0  0
 14 10  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.52287874528034

><pIC50 value against TTDS00242>
9.52287874528034

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.9056  -13.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784  -13.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876  -14.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993  -13.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881  -13.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224  -13.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588  -14.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719  -13.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547  -13.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318  -13.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202  -13.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969  -13.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917  -15.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061  -15.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771  -15.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.08618614761628

><pIC50 value against TTDS00242>
5.92081875395237

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    2.8667   -0.4542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8625   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -0.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5875   -1.7125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  4  9  1  6     0  0
 10 22  1  0     0  0
 11 20  1  0     0  0
 12  6  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 15  2  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20  8  2  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 21  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27  8  1  0     0  0
 28 29  1  0     0  0
 29 27  2  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 31  1  0     0  0
  2  4  1  0     0  0
 12 17  1  0     0  0
 28 11  2  0     0  0
 16 19  2  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.0833355354586

><pIC50 value against TTDS00242>
6.26600071346161

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -3.5104   -7.0395    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5079   -7.8645    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7947   -8.2798    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7975   -6.6243    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0834   -7.0341    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0851   -7.8648    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3706   -8.2762    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6516   -7.8637    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3670   -6.6188    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6561   -7.0396    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0585   -6.6349    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0675   -5.8067    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6435   -5.3859    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3634   -5.7932    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0591   -8.2758    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0609   -9.1029    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7722   -9.5138    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4865   -9.1033    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4870   -8.2714    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7707   -7.8620    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0851   -6.2075    0.0000 H   0  0  0  0  0  0           0  0  0
    0.0619   -7.4510    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6516   -8.6906    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1985   -9.5156    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2242   -6.6306    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7844   -5.4032    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9 10  1  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8 15  1  0     0  0
  9 21  1  6     0  0
 10 22  1  6     0  0
  8 23  1  6     0  0
 18 24  1  0     0  0
  1  2  2  0     0  0
  1 25  1  0     0  0
  2  3  1  0     0  0
 12 26  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.99139982823808

><pIC50 value against TTDS00242>
6.38721614328026

$$$$

  SciTegic01161211242D

 62 66  0  0  0  0            999 V2000
    2.5889    0.0182    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    8.5992    2.1438    0.0000 C   0  0
   12.2120    7.3963    0.0000 C   0  0
   12.0472   13.7692    0.0000 C   0  0
    8.6164    0.6439    0.0000 N   0  0
   13.1075    6.1929    0.0000 N   0  0
   13.4790   13.3220    0.0000 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    4.0872    0.0382    0.0000 C   0  0
    9.7994    3.0407    0.0000 C   0  0
   12.6557    8.8273    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   12.0816   11.3631    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0
   10.8255    5.4296    0.0000 C   0  0
    7.1675    2.5910    0.0000 C   0  0
   10.7908    6.9165    0.0000 C   0  0
   11.1795   12.5456    0.0000 C   0  0
   13.4962   11.8221    0.0000 C   0  0
    7.1952    0.1641    0.0000 C   0  0
   12.2398    4.9694    0.0000 C   0  0
   -4.9153    0.7255    0.0000 C   0  0
    4.8208    1.3475    0.0000 N   0  0
    9.6233    4.5312    0.0000 N   0  0
   11.6371    9.9296    0.0000 N   0  0
   11.5650   15.1877    0.0000 C   0  0
   -3.6217    1.4865    0.0000 N   0  0
    7.6550   18.6157    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
    4.7008   -0.9930    0.0000 O   0  0
   10.9019    2.5671    0.0000 O   0  0
   13.8260    9.0923    0.0000 O   0  0
    6.4781   18.8500    0.0000 N   0  0
   -8.8299    2.9467    0.0000 C   0  0
   -4.9050   -0.4745    0.0000 O   0  0
    8.1380   17.1948    0.0000 C   0  0
  -10.1363    3.6856    0.0000 N   0  0
   12.3561   16.0900    0.0000 O   0  0
   10.0930   15.4807    0.0000 N   0  0
   -7.5156    0.7056    0.0000 C   0  0
   -6.2319    2.9644    0.0000 C   0  0
   -7.5360    3.7055    0.0000 C   0  0
   -8.8197    1.4467    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    2.0907   -2.3426    0.0000 C   0  0
    8.4461   19.5180    0.0000 N   0  0
    9.6100   16.9017    0.0000 C   0  0
    9.5952   -0.0504    0.0000 C   0  0
   14.4417   14.0385    0.0000 C   0  0
   14.3074    6.2066    0.0000 C   0  0
   17.1830    8.5580    0.0000 Cl  0  0
  -11.4721    7.1236    0.0000 Cl  0  0
  -13.7704    3.0548    0.0000 Cl  0  0
  -11.4298    2.9245    0.0000 C   0  0
  -10.1522    5.1863    0.0000 C   0  0
  -12.7361    3.6633    0.0000 C   0  0
  -11.4594    5.9237    0.0000 C   0  0
  1  2  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
  1  9  2  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  2 13  1  0
  9 14  1  0
 13 14  2  0
  3 18  2  0
 16 18  1  0
  4 19  2  0
 17 19  1  0
  5 20  2  0
 15 20  1  0
  8 21  1  0
 15 21  2  0
  6 22  1  0
 16 22  2  0
  7 23  1  0
 17 23  2  0
 10 25  1  0
 16 25  1  0
 11 26  1  0
 17 26  1  0
 12 27  1  0
 15 27  1  0
  5 28  1  0
 24 29  1  0
 13 31  1  0
 24 32  1  0
 14 33  1  0
 29 34  1  0
 33 34  2  0
 10 35  2  0
 11 36  2  0
 12 37  2  0
 30 38  2  0
 24 40  2  0
 30 41  1  0
 39 42  1  0
 28 43  2  0
 28 44  1  0
 32 45  2  0
 32 46  1  0
 39 47  1  0
 46 47  2  0
 39 48  2  0
 45 48  1  0
 31 49  2  0
 34 49  1  0
  2 50  1  0
 30 51  1  0
 41 52  1  0
 44 52  1  0
  6 53  1  0
  8 54  1  0
  7 55  1  0
 42 59  1  0
 42 60  1  0
 58 61  1  0
 59 61  1  0
 57 62  1  0
 60 62  1  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   -3.3690  -11.7455    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3710  -12.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6587  -12.9798    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6614  -11.3351    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9484  -11.7401    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9433  -12.5723    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2287  -12.9805    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5119  -12.5667    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2349  -11.3201    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5105  -11.7345    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5184  -10.0734    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2415  -10.4910    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2018  -10.4836    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2017  -11.3159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9181  -11.7295    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6394  -11.3123    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6318  -10.4766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9162  -10.0715    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3478  -10.0639    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2043  -12.9794    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2014  -13.7979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9130  -14.2062    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6259  -13.7970    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6232  -12.9678    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9111  -12.5652    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0872  -12.9814    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3420  -14.2097    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0594  -13.7963    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7708  -14.2086    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4873  -13.7957    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2010  -14.2051    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9153  -13.7956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9153  -12.9703    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2028  -12.5597    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4872  -12.9703    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9 10  2  0     0  0
  9 12  1  0     0  0
 10 14  1  0     0  0
 13 11  1  0     0  0
 11 12  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 17 19  1  0     0  0
  8 20  1  1     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  2 26  1  0     0  0
 23 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69250396208679

><pIC50 value against TTDS00242>
7.36351210364663

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    1.2417   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.9417    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.9000   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -2.8792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9000   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6208   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14 12  2  0     0  0
 15  5  1  0     0  0
 16 18  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
 10 16  1  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.46852108295774

><pIC50 value against TTDS00242>
6.54821356447571

$$$$

  SciTegic01161211243D

 35 38  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -1.8562  -11.0797    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
   14.9165   -4.1622    0.0000 Cl  0  0
   -1.8047   -7.1086    0.0000 O   0  0
   -2.3287   -9.6552    0.0000 C   0  0
   -3.3560    1.3452    0.0000 O   0  0
   -1.3321   -8.5331    0.0000 C   0  0
   -2.8507  -12.2027    0.0000 C   0  0
   -0.3864  -11.3796    0.0000 C   0  0
    8.2762   -0.2625    0.0000 C   0  0
   -2.3754  -13.6254    0.0000 C   0  0
    0.0888  -12.8023    0.0000 C   0  0
   -0.9057  -13.9253    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  2  0
 10 16  1  0
  8 17  1  0
  9 18  1  0
 17 18  2  0
 16 20  2  0
 19 20  1  0
 15 21  1  0
 19 21  2  0
 14 22  1  0
 13 23  2  0
 22 24  2  0
 23 24  1  0
 19 26  1  0
 11 27  1  0
 17 28  1  0
 26 29  1  0
 27 29  1  0
 11 30  1  0
 11 31  1  0
 24 32  1  0
 30 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
7.30102999566398

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
    7.5010   -3.4434    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4983   -4.2684    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2142   -4.6823    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2101   -3.0319    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9273   -3.4393    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9310   -4.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6416   -4.6719    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3570   -4.2618    0.0000 C   0  0  1  0  0  0           0  0  0
    9.6365   -3.0229    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3548   -3.4309    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9703   -2.8711    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6254   -2.1207    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8014   -2.2097    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0681   -4.6716    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0674   -5.4959    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7819   -5.9045    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4918   -5.4915    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4896   -4.6641    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7781   -4.2599    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7856   -3.0329    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2093   -5.8981    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9 10  1  0     0  0
 10 11  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  9 13  1  1     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  8 14  1  1     0  0
  1  2  2  0     0  0
  1 20  1  0     0  0
 17 21  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SDS EXP  2   1   2
M  SAL   1  1  20
M  SBL   1  1  23
M  SMT   1 O
M  SAL   2  1  21
M  SBL   2  1  24
M  SMT   2 O
M  END

><pIC50 value against TTDS00250>
9.32790214206428

><pIC50 value against TTDS00242>
8.36251027048749

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.7598   -7.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -8.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -8.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -7.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -8.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -8.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -7.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -7.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -7.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -6.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -6.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -6.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -7.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -9.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427  -10.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -9.1195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
  3 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 12 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.58502665202918

><pIC50 value against TTDS00242>
5.84314809892999

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.1750   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    1.6708    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0250   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10 15  2  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 19  1  0     0  0
 18  8  1  0     0  0
 19 14  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
  2  3  2  0     0  0
 10  8  1  0     0  0
 17 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.35654732351381

><pIC50 value against TTDS00242>
6.59516628338006

$$$$

          11280715462D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.82390874094432

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    6.9546   -4.3680    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9533   -5.1970    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6687   -5.6105    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6668   -3.9546    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3828   -4.3641    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3865   -5.1993    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1066   -5.6111    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8282   -5.1928    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2395   -3.9550    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5444   -5.6039    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5427   -6.4261    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2580   -6.8371    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9729   -6.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9675   -5.5953    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2516   -5.1884    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6897   -6.8363    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0992   -3.9407    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8259   -4.3618    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5630   -4.0630    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9935   -3.1294    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5655   -2.5537    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4080   -2.6451    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8182   -3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4706   -4.7358    0.0000 H   0  0  0  0  0  0           0  0  0
    8.3728   -3.5190    0.0000 H   0  0  0  0  0  0           0  0  0
    9.8213   -6.0162    0.0000 H   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  5 17  1  0     0  0
 13 16  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  5  4  2  0     0  0
  1  9  1  0     0  0
  4  1  1  0     0  0
  8 10  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 17 20  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 18 24  1  6     0  0
 10 11  2  0     0  0
 17 25  1  6     0  0
  8 26  1  6     0  0
M  END

><pIC50 value against TTDS00250>
9.05551732784983

><pIC50 value against TTDS00242>
8.21395878975745

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
   10.2116   -0.8217    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9241   -0.4067    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6400   -0.8183    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6447   -1.6449    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4325   -1.8947    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4249   -0.5597    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9134   -1.2222    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7289   -1.1344    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0622   -0.3810    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5737    0.2816    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7520    0.1946    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3176   -1.9341    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9032   -2.6475    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0769   -2.6403    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6588   -3.3529    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0701   -4.0713    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8999   -4.0728    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3104   -3.3596    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9102    1.0368    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9259   -2.0606    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2108   -1.6524    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4957   -2.0639    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2660    0.8611    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5971    1.6143    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1119    2.2803    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2903    2.1910    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9563    1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4475    0.7672    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8044    2.8537    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  6  3  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  2  0     0  0
  2  1  2  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  1 21  1  0     0  0
 10 19  2  0     0  0
 20 21  2  0     0  0
 20  4  1  0     0  0
  6 11  2  0     0  0
 21 22  1  0     0  0
  7  8  1  0     0  0
 11 23  1  0     0  0
  8  9  1  0     0  0
 23 24  2  0     0  0
  9 10  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  2  0     0  0
  4  5  1  0     0  0
 26 27  1  0     0  0
  7 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  5  7  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    1.8794  -15.7808    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5929  -15.3668    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3059  -15.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3101  -16.6025    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0947  -16.8533    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0876  -15.5188    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5773  -16.1846    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3959  -16.0977    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7308  -15.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2450  -14.6719    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4204  -14.7619    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5775  -13.9219    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5945  -17.0211    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8748  -16.6076    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2645  -17.1633    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6014  -17.9181    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4234  -17.8271    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9821  -16.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9319  -14.0955    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6140  -17.5234    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0187  -18.1822    0.0000 C   0  0  0  0  0  0           0  0  0
 13  4  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.76955107862173

><pIC50 value against TTDS00242>
6.34775365899668

$$$$

          11280715462D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    0.3875   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -4.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4625   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11  2  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16 18  2  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  2  4  1  0     0  0
  7 14  1  0     0  0
 19 16  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.60205999132796

><pIC50 value against TTDS00242>
6.92081875395237

$$$$

  Mrv0541 04051115152D          

 17 19  0  0  0  0            999 V2000
    2.5199   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -0.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  9  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
6.75448733218585

$$$$

  CDK    9/16/09,9:57

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.1138  -14.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126  -14.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270  -15.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252  -13.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449  -14.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400  -14.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866  -13.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -15.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983  -13.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108  -15.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628  -14.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460  -15.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577  -16.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4944  -17.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3193  -17.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7054  -16.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2664  -15.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9194  -16.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059  -16.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223  -17.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512  -17.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672  -17.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4470  -16.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687  -18.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2447  -18.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586  -19.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347  -19.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997  -13.6032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576  -17.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010  -18.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806  -18.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906  -19.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538  -19.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
  1 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 27 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.0565054840939

><pIC50 value against TTDS00242>
8.18708664335714

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -0.1208   -1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8333   -1.4500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5458   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8333   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  6  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10 18  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14  2  1  0     0  0
 15  5  2  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 21  2  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 19  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 14  2  0     0  0
 27 14  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 22 18  1  0     0  0
  3  4  1  0     0  0
 20 19  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.06048074738138

><pIC50 value against TTDS00242>
8.09691001300806

$$$$

  SciTegic10041218072D

 47 50  0  0  1  0            999 V2000
    9.8048   -5.0604    0.0000 C   0  0  1  0  0  0
    9.7909   -5.8938    0.0000 C   0  0  2  0  0  0
   11.0783   -5.4928    0.0000 C   0  0
    9.0894   -6.3040    0.0000 C   0  0  1  0  0  0
    8.3665   -5.8808    0.0000 C   0  0  1  0  0  0
   10.5924   -4.8116    0.0000 C   0  0  2  0  0  0
   10.5793   -6.1603    0.0000 C   0  0
    7.6550   -6.3062    0.0000 C   0  0
    7.6562   -7.1396    0.0000 C   0  0
   18.1632  -11.0583    0.0000 N   0  3
    9.0869   -4.6372    0.0000 C   0  0
    8.3653   -5.0626    0.0000 C   0  0
    9.0907   -7.1323    0.0000 C   0  0
    6.9422   -5.8981    0.0000 C   0  0
   19.6107   -9.6823    0.0000 Pt  0  6
    8.3791   -7.5476    0.0000 C   0  0
    6.9447   -7.5498    0.0000 C   0  0
   17.4491   -9.8220    0.0000 N   0  3
   17.4516  -11.4685    0.0000 C   0  0
    6.2319   -7.1417    0.0000 C   0  0
   10.9397   -4.0535    0.0000 O   0  0
   20.4040   -9.8932    0.0000 Cl  0  0
   20.0238   -8.9543    0.0000 Cl  0  0
   11.8964   -5.4057    0.0000 C   0  0
    6.2306   -6.3184    0.0000 C   0  0
    9.8036   -4.2421    0.0000 C   0  0
   11.2916   -6.2804    0.0000 C   0  0
   16.7388  -11.0605    0.0000 C   0  0
   18.8709  -11.4664    0.0000 C   0  0
    5.5203   -7.5520    0.0000 O   0  0
   16.7375  -10.2322    0.0000 C   0  0
   12.2438   -4.6576    0.0000 O   0  0
   17.0389   -9.1104    0.0000 C   0  0
   17.4528  -12.2919    0.0000 C   0  0
   12.1099   -6.2792    0.0000 C   0  0
   16.2206   -9.1116    0.0000 C   0  0
   13.3383   -6.9794    0.0000 C   0  0
   12.5201   -6.9807    0.0000 C   0  0
   13.7486   -7.6910    0.0000 C   0  0
   14.5668   -7.6898    0.0000 C   0  0
   14.9871   -8.4013    0.0000 C   0  0
   15.8104   -8.4001    0.0000 C   0  0
   18.8721  -12.2846    0.0000 C   0  0
   18.1656  -12.6848    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  5  1  0
  9 16  1  0
 10 19  2  0
 11  1  1  0
 12 11  1  0
 13  4  1  0
 14  8  2  0
 16 13  1  0
 17  9  2  0
 18 33  1  0
 19 28  1  0
 20 17  1  0
  6 21  1  1
 22 15  1  0
 23 15  1  0
 24  3  1  0
 25 14  1  0
  1 26  1  1
 27  3  1  0
 28 31  1  0
 29 10  1  0
 30 20  1  0
 31 18  1  0
 32 24  1  0
 33 36  1  0
 34 19  1  0
 35 27  1  0
 36 42  1  0
 37 38  1  0
 38 35  1  0
 39 37  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 44  1  0
 44 34  2  0
  7  3  1  0
  5 12  1  0
  8  9  1  0
 25 20  2  0
 29 43  2  0
  5 45  1  6
  4 46  1  1
  2 47  1  6
M  CHG  3  10   1  15  -2  18   1
M  END

><pIC50 value against TTDS00250>
5.56863623584101

><pIC50 value against TTDS00242>
5.56863623584101

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -0.8000    3.4708    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7958    1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750    3.0500    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0708    2.2208    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5208    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5125    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625    3.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750    4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8 23  1  0     0  0
  9  5  2  0     0  0
  4 10  1  6     0  0
  3 11  1  6     0  0
 12 17  1  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17 19  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
 31  8  1  0     0  0
 32 31  1  0     0  0
  4  2  1  0     0  0
 15 26  1  0     0  0
 25 28  1  0     0  0
 16 12  2  0     0  0
 24  8  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.56863623584101

><pIC50 value against TTDS00242>
9

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -0.8487  -22.0221    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8487  -22.8424    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2777  -22.8424    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5443  -23.2373    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9922  -23.2373    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0587  -21.7665    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5443  -21.6051    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2777  -22.0221    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0587  -23.0907    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4075  -22.4360    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5443  -24.0681    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9922  -24.0681    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2777  -24.4820    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8487  -21.1766    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9922  -22.4213    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6993  -22.8424    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6993  -24.4820    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4170  -23.2373    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4170  -24.0681    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.1313  -24.4808    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0131  -21.0751    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7066  -22.0087    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7066  -21.1837    0.0000 Br  0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17392519729917

><pIC50 value against TTDS00242>
5.39968067024834

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    0.6857    2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.8919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.4081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.4081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -2.0581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -2.0581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 12  2  0  0  0  0
 13 12  1  0  0  0  0
 15 13  2  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
7.00756187049739

><pIC50 value against TTDS00242>
5.66523270493382

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   12.1319  -21.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1307  -22.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456  -22.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8438  -21.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5591  -21.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5594  -22.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3499  -22.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8382  -21.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3494  -21.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6599  -21.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0721  -22.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8963  -22.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3094  -21.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8922  -21.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0693  -21.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4173  -21.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6546  -20.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1344  -21.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
6.72124639904717

$$$$

          11280715392D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    0.9042    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000    1.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    2.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9 17  2  0     0  0
 10  2  1  0     0  0
 11 15  1  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 32  1  0     0  0
 15 23  1  0     0  0
 16  6  2  0     0  0
 17 12  1  0     0  0
 18  7  2  0     0  0
 19 11  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26  7  1  0     0  0
 27 11  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 28  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
 34 14  1  0     0  0
 35 14  1  0     0  0
 36 26  1  0     0  0
 37 27  1  0     0  0
 38 35  1  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
  3  4  1  0     0  0
 28 30  1  0     0  0
  8  9  1  0     0  0
 15 22  2  0     0  0
 40 39  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    9.5375    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -0.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2495   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2495    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9615    0.5333    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9580   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6668   -0.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3836   -0.2977    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6738    0.9451    0.0000 C   0  0  2  0  0  0           0  0  0
   12.3872    0.5224    0.0000 C   0  0  2  0  0  0           0  0  0
   12.4042    2.1777    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1175    1.7551    0.0000 C   0  0  1  0  0  0           0  0  0
   13.1041    0.9286    0.0000 C   0  0  1  0  0  0           0  0  0
   13.8860    0.6603    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3828    1.3211    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9077    1.9976    0.0000 C   0  0  2  0  0  0           0  0  0
   11.6667    0.1208    0.0000 H   0  0  0  0  0  0           0  0  0
   13.0958    0.1042    0.0000 H   0  0  0  0  0  0           0  0  0
   10.9542    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3792    1.3500    0.0000 H   0  0  0  0  0  0           0  0  0
   13.1125    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8236   -0.7052    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1754    2.7780    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6649    1.7772    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2360    1.7644    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5253    1.3456    0.0000 C   0  0  0  0  0  0           0  0  0
 11 24  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
  1  4  1  0     0  0
  2  3  1  0     0  0
  5  9  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  6  7  2  0     0  0
  9 17  1  6     0  0
  7  8  1  0     0  0
 13 18  1  6     0  0
  8 10  1  0     0  0
  5 19  1  1     0  0
  9 10  1  0     0  0
 10 20  1  1     0  0
  3  6  1  0     0  0
 12 21  1  1     0  0
  5  4  1  0     0  0
  2 22  1  1     0  0
  5  6  1  0     0  0
 16 23  1  1     0  0
  9 24  1  0     0  0
 10 13  1  0     0  0
 19 25  2  0     0  0
 12 11  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
6.46344155742847

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1000    0.5583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8167    0.9708    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8167   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1042   -0.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5375    0.5583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6250    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    0.9208    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  4  9  1  1     0  0
 10  7  1  0     0  0
 11  9  2  0     0  0
 12  9  1  0     0  0
  5 13  1  6     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19 14  1  0     0  0
 20  6  1  0     0  0
  1 21  1  6     0  0
 10  5  1  0     0  0
  8  5  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
7.22914798835786

$$$$

  SciTegic10041218062D

 46 49  0  0  1  0            999 V2000
    9.7992   -5.0697    0.0000 C   0  0  1  0  0  0
    9.7946   -5.8906    0.0000 C   0  0  2  0  0  0
   11.0593   -5.4894    0.0000 C   0  0
    9.0837   -6.3012    0.0000 C   0  0  1  0  0  0
    8.3677   -5.8766    0.0000 C   0  0  1  0  0  0
   10.5818   -4.8261    0.0000 C   0  0  2  0  0  0
   10.5727   -6.1576    0.0000 C   0  0
    7.6663   -6.3159    0.0000 C   0  0
    7.6665   -7.1320    0.0000 C   0  0
   18.3626  -10.6799    0.0000 N   0  3
    9.0833   -4.6452    0.0000 C   0  0
    8.3675   -5.0701    0.0000 C   0  0
    9.0839   -7.1221    0.0000 C   0  0
    6.9503   -5.9057    0.0000 C   0  0
   18.8013   -9.3531    0.0000 Pt  0  6
    8.3681   -7.5375    0.0000 C   0  0
    6.9507   -7.5378    0.0000 C   0  0
   17.3839   -9.8068    0.0000 N   0  3
   17.6468  -11.0858    0.0000 C   0  0
    6.2490   -7.1323    0.0000 C   0  0
   10.9157   -4.0720    0.0000 O   0  0
   19.6079   -9.6106    0.0000 Cl  0  0
   18.7151   -8.2936    0.0000 Cl  0  0
   11.8754   -5.4176    0.0000 C   0  0
    6.2488   -6.3162    0.0000 C   0  0
    9.7942   -4.2536    0.0000 C   0  0
   11.2743   -6.2768    0.0000 C   0  0
   19.0737  -11.0854    0.0000 C   0  0
    5.5523   -7.5382    0.0000 O   0  0
   17.0453  -10.5275    0.0000 C   0  0
   12.2188   -4.6730    0.0000 O   0  0
   16.9734   -9.0958    0.0000 C   0  0
   17.6613  -11.9019    0.0000 C   0  0
   12.0855   -6.2766    0.0000 C   0  0
   16.1573   -9.0960    0.0000 C   0  0
   15.7514   -8.3946    0.0000 C   0  0
   13.3075   -6.9778    0.0000 C   0  0
   12.4914   -6.9780    0.0000 C   0  0
   13.7181   -7.6792    0.0000 C   0  0
   14.5342   -7.6790    0.0000 C   0  0
   14.9401   -8.3948    0.0000 C   0  0
   19.0740  -11.9015    0.0000 C   0  0
   18.3630  -12.3121    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  5  1  0
  9 16  1  0
 10 19  2  0
 11  1  1  0
 12 11  1  0
 13  4  1  0
 14  8  2  0
 16 13  1  0
 17  9  2  0
 18 32  1  0
 19 30  1  0
 20 17  1  0
  6 21  1  1
 22 15  1  0
 23 15  1  0
 24  3  1  0
 25 14  1  0
  1 26  1  1
 27  3  1  0
 28 10  1  0
 29 20  1  0
 30 18  1  0
 31 24  1  0
 32 35  1  0
 33 19  1  0
 34 27  1  0
 35 36  1  0
 36 41  1  0
 37 38  1  0
 38 34  1  0
 39 37  1  0
 40 39  1  0
 41 40  1  0
 42 43  1  0
 43 33  2  0
  7  3  1  0
  5 12  1  0
  8  9  1  0
 25 20  2  0
 28 42  2  0
  5 44  1  6
  4 45  1  1
  2 46  1  6
M  CHG  3  10   1  15  -2  18   1
M  END

><pIC50 value against TTDS00250>
5.30102999566398

><pIC50 value against TTDS00242>
5.30102999566398

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    4.7667   -4.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7625   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -0.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -0.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7625   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9000    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  1  9  1  1     0  0
 10 21  1  0     0  0
  4 11  1  1     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 11  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 27  1  0     0  0
 32 29  2  0     0  0
 17 19  2  0     0  0
  5  3  1  0     0  0
 14  7  1  0     0  0
 32 30  1  0     0  0
 31 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.01322826573375

><pIC50 value against TTDS00242>
8.01322826573375

$$$$

  SciTegic12111210002D

 35 39  0  0  0  0            999 V2000
    0.9917   -1.8167    0.0000 N   0  0
    1.4167   -2.3917    0.0000 C   0  0
    0.9917   -2.9667    0.0000 C   0  0
    0.3167   -2.7500    0.0000 C   0  0
    0.3167   -2.0375    0.0000 C   0  0
    1.2167   -1.1375    0.0000 C   0  0
    2.1292   -2.3917    0.0000 C   0  0
   -0.2958   -1.6792    0.0000 C   0  0
   -0.2958   -3.1042    0.0000 C   0  0
   -2.5458    1.2375    0.0000 N   0  0
    2.4792   -1.7750    0.0000 C   0  0
    2.4792   -3.0042    0.0000 C   0  0
    0.7417   -0.6125    0.0000 C   0  0
   -0.9125   -2.7500    0.0000 C   0  0
    1.2167   -3.6417    0.0000 C   0  0
   -0.9125   -2.0375    0.0000 C   0  0
    3.5500   -2.3917    0.0000 C   0  0
   -0.2125    0.4458    0.0000 C   0  0
    3.1917   -3.0042    0.0000 C   0  0
    3.1917   -1.7750    0.0000 C   0  0
    0.0417   -0.7542    0.0000 C   0  0
    0.9625    0.0708    0.0000 C   0  0
    0.4792    0.5958    0.0000 C   0  0
   -0.4333   -0.2292    0.0000 C   0  0
   -0.6958    0.9833    0.0000 O   0  0
   -1.8583    1.3750    0.0000 C   0  0
   -1.5333   -3.1042    0.0000 O   0  0
    4.2625   -2.3917    0.0000 O   0  0
   -1.3875    0.8458    0.0000 C   0  0
   -2.9875    1.8000    0.0000 C   0  0
   -2.7250    0.5375    0.0000 C   0  0
   -3.3833    0.2583    0.0000 C   0  0
   -3.6958    1.8250    0.0000 C   0  0
   -4.1583    1.2833    0.0000 C   0  0
   -4.0208    0.5833    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  5  2  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  5  1  0
  9  4  1  0
 10 26  1  0
 11  7  1  0
 12  7  2  0
 13  6  1  0
 14 16  1  0
 15  3  1  0
 16  8  2  0
 17 19  2  0
 18 24  2  0
 19 12  1  0
 20 11  2  0
 21 13  2  0
 22 13  1  0
 23 22  2  0
 24 21  1  0
 25 18  1  0
 26 29  1  0
 27 14  1  0
 28 17  1  0
 29 25  1  0
 30 10  1  0
 31 10  1  0
 32 31  1  0
 33 30  1  0
 34 33  1  0
 35 32  1  0
  3  4  1  0
 20 17  1  0
 23 18  1  0
  9 14  2  0
 35 34  1  0
M  END

><pIC50 value against TTDS00250>
8.42021640338319

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -4.5907   -4.9179    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5918   -5.7441    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8780   -6.1564    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8798   -4.5057    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1655   -4.9143    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1667   -5.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4547   -6.1540    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7371   -5.7436    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4524   -4.4993    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7369   -4.9176    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0190   -4.5072    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0154   -3.6787    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7356   -3.2623    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4506   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0245   -6.1571    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3056   -6.1555    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3010   -3.2686    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8763   -6.9802    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3074   -4.9222    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.1636   -3.2624    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
  5  4  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.74472749489669

><pIC50 value against TTDS00242>
5.59842715432355

$$$$

          11290712382D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -1.0325  -19.9463    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0336  -20.7734    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3193  -21.1862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3210  -19.5336    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3937  -19.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3924  -20.7755    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1088  -21.1908    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8312  -20.7779    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8326  -19.9452    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1116  -19.5255    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1063  -22.0157    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3196  -22.0112    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7471  -19.5340    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3233  -18.7086    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5481  -19.5347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2605  -19.9509    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9755  -19.5410    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9782  -18.7153    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2598  -18.3010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5477  -18.7133    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6932  -18.3037    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3899  -18.2941    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1012  -17.8762    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8061  -19.0064    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0263  -17.5819    0.0000 C   0  0  0  0  0  0           0  0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  7 11  2  0     0  0
 22 24  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.85078088734462

><pIC50 value against TTDS00242>
6.66554624884907

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14 16  2  0     0  0
 15 18  2  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
  5  6  2  0     0  0
  9 14  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.22184874961636

><pIC50 value against TTDS00242>
6.29756946355447

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -1.3875   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1083   -2.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8208   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125    2.7333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1083   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.9792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0958    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8000    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8083    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083    3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 27  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  8  2  0     0  0
 18 22  2  0     0  0
 19  2  1  0     0  0
 20 23  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 26  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 18 21  1  0     0  0
  3  4  2  0     0  0
 20 24  1  0     0  0
 16 17  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.08618614761628

><pIC50 value against TTDS00242>
8.796

$$$$

          11280715422D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    2.9917   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -1.2625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4250   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7125   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7125   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1375   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -2.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4250   -1.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8500   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  5  6  1  1     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16 19  2  0     0  0
 17  1  2  0     0  0
 18  8  1  0     0  0
 19 20  1  0     0  0
 20 26  1  0     0  0
 21  8  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 14  2  0     0  0
 25  2  1  0     0  0
 26 14  1  0     0  0
 27 16  1  0     0  0
  7 28  1  6     0  0
 29 11  1  0     0  0
 30 13  1  0     0  0
 31 32  2  0     0  0
 32 19  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37 28  1  0     0  0
 38 33  2  0     0  0
 39 38  1  0     0  0
 27 34  2  0     0  0
 22 11  1  0     0  0
 39 35  2  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715432D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -3.6583    1.3833    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.6625   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9375    0.9625    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.9375    0.1333    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.3750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.0958    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -0.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -6.5167    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 27  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14 10  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20 25  2  0     0  0
 21 17  2  0     0  0
 22 15  2  0     0  0
 23 13  1  0     0  0
 24 12  2  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 32  1  0     0  0
 28 20  1  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 19  1  0     0  0
 32 28  1  0     0  0
 29 33  1  1     0  0
  4  2  1  0     0  0
 11 21  1  0     0  0
 19 23  2  0     0  0
 24 20  1  0     0  0
 29 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

  SciTegic01311317052D

 29 32  0  0  0  0            999 V2000
   -5.4955   -1.3632    0.0000 C   0  0
   -5.4967   -2.1910    0.0000 C   0  0
   -4.7830   -2.6017    0.0000 C   0  0
   -4.7849   -0.9480    0.0000 C   0  0
   -4.0660   -1.3592    0.0000 C   0  0
   -4.0655   -2.1910    0.0000 C   0  0
   -3.2739   -2.4461    0.0000 N   0  0
   -2.7836   -1.7720    0.0000 C   0  0
   -3.2748   -1.0986    0.0000 C   0  0
   -1.9624   -1.7712    0.0000 C   0  0
   -1.5522   -2.4878    0.0000 C   0  0
   -0.7277   -2.4876    0.0000 C   0  0
   -0.3125   -1.7715    0.0000 C   0  0
   -0.7323   -1.0542    0.0000 C   0  0
   -1.5553   -1.0579    0.0000 C   0  0
   -3.1070   -0.2948    0.0000 C   0  0
   -2.3230   -0.0334    0.0000 C   0  0
   -1.7063   -0.5846    0.0000 O   0  0
   -2.1557    0.7746    0.0000 N   0  0
   -1.3717    1.0314    0.0000 C   0  0
   -1.2043    1.8394    0.0000 C   0  0
   -0.7550    0.4801    0.0000 C   0  0
   -0.4203    2.0962    0.0000 C   0  0
   -0.2484    2.8952    0.0000 C   0  0
    0.5265    3.1467    0.0000 C   0  0
    0.6941    3.9450    0.0000 C   0  0
    0.0848    4.4938    0.0000 C   0  0
   -0.6947    4.2319    0.0000 C   0  0
   -0.8585    3.4342    0.0000 C   0  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  5  4  2  0
  9 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  1  0
 10 11  2  0
 21 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  2  3  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  3  6  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00250>
5.30980391997149

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          11280715232D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    0.7042   -0.4875    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7167   -2.1542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4292   -0.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4375   -1.7375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0083   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7208   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  6     0  0
  3  9  1  6     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18 23  2  0     0  0
 19 16  2  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  2  4  1  0     0  0
 11 19  1  0     0  0
 21 17  2  0     0  0
 18 22  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.48678239993206

><pIC50 value against TTDS00242>
7.67778070526608

$$$$

          11280715282D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    4.9042   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6167   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  3  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 16  2  0     0  0
 11  7  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  2  1  0     0  0
 12  9  2  0     0  0
 15 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.67778070526608

><pIC50 value against TTDS00242>
9.42021640338319

$$$$

          01230816052D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   12.0025  -12.8335    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0012  -13.6612    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7142  -14.0741    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7121  -12.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4303  -12.8296    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4314  -13.6570    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1473  -14.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8628  -13.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8577  -12.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1411  -12.4149    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5671  -12.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2845  -12.8145    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9959  -12.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9911  -11.5723    0.0000 C   0  0  3  0  0  0           0  0  0
   16.2689  -11.1646    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5605  -11.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2861  -14.0727    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1365  -11.5899    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4196  -11.1814    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4172  -10.3575    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7013   -9.9492    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9882  -10.3657    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9954  -11.1949    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7120  -11.5996    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2708   -9.9582    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5592  -10.3756    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8419   -9.9682    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1303  -10.3857    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4160   -9.9819    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7137  -10.3959    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7122  -11.2212    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250  -11.6310    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1393  -11.2153    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7022  -11.1542    0.0000 S   0  0  3  0  0  0           0  0  0
   18.4117  -10.7344    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1215  -11.8649    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2838  -10.4432    0.0000 O   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  2  0     0  0
 14 34  1  4     0  0
  9 11  1  0     0  0
 34 35  1  0     0  0
  7  8  2  0     0  0
 34 36  2  0     0  0
  2 17  1  0     0  0
 34 37  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.57024771999759

><pIC50 value against TTDS00242>
8.96257350205938

$$$$

          11280715072D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17 19  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20 17  1  0     0  0
 21 15  1  0     0  0
 10  8  2  0     0  0
  5  4  1  0     0  0
 11  7  2  0     0  0
 18 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

          11280714522D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.3500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5000   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -8.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12 26  1  0     0  0
 13  7  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 10  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25  7  1  0     0  0
 26 28  1  0     0  0
 19 27  1  0     0  0
 28 24  1  0     0  0
 29 12  1  0     0  0
 30 12  1  0     0  0
 31 19  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
 16  9  1  0     0  0
  4  5  1  0     0  0
 22 20  1  0     0  0
 13 15  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.72124639904717

><pIC50 value against TTDS00242>
6.92081875395237

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -0.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
  3 11  1  1     0  0
  4 12  1  1     0  0
 13 27  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18  9  1  0     0  0
 19 23  2  0     0  0
 20 10  1  0     0  0
 21 25  1  0     0  0
 22 14  2  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 16  2  0     0  0
 26 21  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  2  1  0     0  0
 10  8  1  0     0  0
 19 22  1  0     0  0
 24 21  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.2839966563652

><pIC50 value against TTDS00242>
7.63638802010786

$$$$

  SciTegic01161211243D

 35 38  0  0  0  0            999 V2000
    1.7138    1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138   -1.2033    0.0000 S   0  0
    0.2917   -0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    2.1812    2.6271    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
    1.1810    3.7461    0.0000 C   0  0
   -5.7685    7.5851    0.0000 N   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    3.3558    2.8728    0.0000 O   0  0
    4.9397   -1.2009    0.0000 C   0  0
    4.7275    1.3885    0.0000 C   0  0
    1.6468    5.1720    0.0000 C   0  0
   -0.2868    3.4366    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    7.0761    0.2776    0.0000 C   0  0
   -0.8229    5.9788    0.0000 C   0  0
    6.2225    1.5110    0.0000 C   0  0
    6.4347   -1.0783    0.0000 C   0  0
    0.6449    6.2883    0.0000 C   0  0
   -1.2887    4.5530    0.0000 C   0  0
   16.4872    1.5761    0.0000 Cl  0  0
   -1.8276    7.0937    0.0000 O   0  0
   -4.3004    7.8968    0.0000 C   0  0
    8.2720    0.3756    0.0000 O   0  0
   -3.2957    6.7820    0.0000 C   0  0
   -6.7744    8.6979    0.0000 C   0  0
   -6.2295    6.1576    0.0000 C   0  0
   -3.3560   -1.3452    0.0000 C   0  0
   -8.2410    8.3834    0.0000 C   0  0
   -7.6961    5.8431    0.0000 C   0  0
   -8.7019    6.9559    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  5  8  2  0
  6  9  1  0
  4 11  2  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
  9 15  2  0
  9 16  1  0
  8 17  1  0
 11 18  1  0
 17 18  2  0
 14 21  1  0
 19 21  2  0
 13 22  2  0
 19 22  1  0
 15 23  1  0
 20 23  2  0
 16 24  2  0
 20 24  1  0
 20 26  1  0
 10 27  1  0
 19 28  1  0
 26 29  1  0
 27 29  1  0
 10 30  1  0
 10 31  1  0
 18 32  1  0
 30 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.52287874528034

$$$$

          11280715072D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
    1.4125   -1.6500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5292   -0.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5375   -1.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8292   -1.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4042   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
  1 18  1  1     0  0
  2 19  1  1     0  0
 13 20  1  1     0  0
 17 21  1  1     0  0
 14 17  1  0     0  0
  9  7  1  0     0  0
  2  5  1  0     0  0
 13 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
7.58502665202918

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -1.7642  -12.7700    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0519  -12.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3363  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3317  -13.5929    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4558  -13.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4483  -12.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9327  -13.1743    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7479  -13.0864    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0849  -12.3334    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5967  -11.6672    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7752  -11.7541    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3406  -13.8858    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9225  -14.5990    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0965  -14.5918    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3175  -15.3041    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0896  -16.0185    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9192  -16.0200    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3334  -15.3108    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292  -10.9122    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2855  -11.0879    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6204  -10.3389    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1315   -9.6731    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6898   -9.7623    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0198  -10.5230    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5326  -11.1856    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1765   -9.0968    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8468   -8.3406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3373   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1575   -7.7657    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6418   -7.1032    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4587   -7.1914    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7963   -7.9463    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3068   -8.6098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4836   -8.5225    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0502  -14.0124    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7650  -13.6005    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4798  -14.0156    0.0000 O   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  1 36  2  0     0  0
 10 19  2  0     0  0
 35  4  2  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
  6 11  2  0     0  0
 21 22  1  0     0  0
  7  8  1  0     0  0
 22 23  2  0     0  0
  8  9  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 11  1  0     0  0
 23 26  1  0     0  0
  4  5  1  0     0  0
 26 27  1  0     0  0
  7 12  1  0     0  0
 27 28  1  0     0  0
  5  7  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
  6  3  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 35 36  1  0     0  0
  3  2  2  0     0  0
 15 16  2  0     0  0
  2  1  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.63827216398241

><pIC50 value against TTDS00242>
7.60205999132796

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   12.9311   -6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300   -7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6443   -7.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6425   -6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574   -6.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6307   -7.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1407   -6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5482   -5.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3737   -5.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7814   -4.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3648   -4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5362   -4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1322   -4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2157   -7.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6059   -4.9247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7717   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
6.56383735295924

$$$$

  SciTegic05061116452D

 29 31  0  0  0  0            999 V2000
   -3.8227   -7.1602    0.0000 C   0  0
   -3.8238   -7.9874    0.0000 C   0  0
   -3.1095   -8.4003    0.0000 C   0  0
   -2.3937   -7.9870    0.0000 C   0  0
   -2.3964   -7.1568    0.0000 C   0  0
   -3.1112   -6.7475    0.0000 C   0  0
   -1.6833   -6.7420    0.0000 O   0  0
   -0.9675   -7.1520    0.0000 C   0  0
   -0.9691   -7.9744    0.0000 C   0  0
   -0.2540   -8.3844    0.0000 C   0  0
    0.4600   -7.9694    0.0000 C   0  0
    0.4546   -7.1402    0.0000 C   0  0
   -0.2610   -6.7339    0.0000 C   0  0
    1.1764   -8.3786    0.0000 C   0  0
    1.8889   -7.9627    0.0000 C   0  0
    2.6428   -8.2930    0.0000 C   0  0
    3.1919   -7.6774    0.0000 N   0  0
    2.7761   -6.9648    0.0000 C   0  0
    1.9700   -7.1403    0.0000 S   0  0
    3.1080   -6.2096    0.0000 O   0  0
    2.8186   -9.0991    0.0000 O   0  0
   -0.2685   -5.9090    0.0000 O   0  0
    0.4422   -5.4901    0.0000 C   0  0
   -3.1135   -5.9225    0.0000 C   0  0
   -2.4002   -5.5080    0.0000 F   0  0
   -3.8291   -5.5119    0.0000 F   0  0
   -3.1210   -5.0939    0.0000 F   0  0
   -4.5390   -8.4016    0.0000 C   0  0
   -5.2538   -8.8134    0.0000 N   0  0
 11 14  1  0
  5  7  1  0
 14 15  2  0
 15 16  1  0
  3  4  2  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
  4  5  1  0
 18 20  2  0
  9 10  1  0
 16 21  2  0
  2  3  1  0
 13 22  1  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
  6 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 28 29  3  0
  2 28  1  0
M  END

><pIC50 value against TTDS00250>
6.25963731050576

><pIC50 value against TTDS00242>
5.65757731917779

$$$$

          11280715542D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -4.0595  -12.8275    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3447  -12.4132    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6306  -12.8244    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6263  -13.6494    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8412  -13.8980    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8482  -12.5639    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3590  -13.2315    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5402  -13.1452    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2044  -12.3884    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6897  -11.7170    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5146  -11.8062    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3563  -10.9662    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3432  -14.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0640  -13.6544    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6728  -14.2089    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3350  -14.9646    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5127  -14.8745    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9541  -13.8882    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3227  -14.5698    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9177  -15.2302    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2864  -15.9079    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9960  -11.1483    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 18 19  1  0     0  0
  1 14  1  0     0  0
 19 20  1  0     0  0
 13  4  1  0     0  0
 20 21  1  0     0  0
  3  2  1  0     0  0
 11 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.74472749489669

><pIC50 value against TTDS00242>
7.0268721464003

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
    0.3476   -0.0258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3464   -0.8527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0608   -1.2653    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0590    0.3867    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7740   -0.0222    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7743   -0.8481    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5599   -1.1032    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5595    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0456   -0.4389    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8663   -0.3545    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2073    0.4012    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7211    1.0733    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8939    0.9900    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0588    1.8256    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6131   -0.3091    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4514   -1.1501    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4099    1.6574    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3680   -1.2644    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2674   -1.1471    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0429   -1.8564    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2269   -1.8558    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8183   -2.5623    0.0000 C   0  0  0  0  0  0           0  0  0
  8 13  2  0     0  0
  9 10  1  1     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 11 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  2 18  1  0     0  0
 16 19  1  0     0  0
 19 15  1  0     0  0
  4  1  1  0     0  0
 16 20  1  6     0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.85078088734462

><pIC50 value against TTDS00242>
6.21824462534753

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.9773   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912   -4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051   -2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1962   -4.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848   -3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958   -2.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5068   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9191   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1569   -3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7396   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9164   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -2.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9823   -3.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -5.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
  3 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
6.38615817812393

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.5917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5875    0.1958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1625   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -4.7167    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  6  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 26  1  0     0  0
 24  8  1  0     0  0
 25 12  1  0     0  0
 26 29  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
  4  5  1  0     0  0
 13  8  1  0     0  0
 18 17  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.43297363384094

><pIC50 value against TTDS00242>
5.28988263488818

$$$$

  CDK    9/16/09,9:42

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.0371   -6.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -7.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -8.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633   -6.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -7.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -7.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -7.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -5.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -5.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871   -5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -4.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -5.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -6.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -3.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.33724216831843

><pIC50 value against TTDS00242>
6.08671609823958

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    0.6625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9750   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
  4  3  1  0     0  0
 18 16  2  0     0  0
 14 15  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.88605664769316

><pIC50 value against TTDS00242>
7.76955107862173

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    1.6167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    4.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5250   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1750    3.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    4.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4375    5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 14  1  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15 20  1  0     0  0
 16  1  1  0     0  0
 17  2  1  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 17  1  0     0  0
 23 16  1  0     0  0
 24 32  1  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 33  1  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 29  1  0     0  0
 34 26  1  0     0  0
 11 10  2  0     0  0
 13  9  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.10237290870956

><pIC50 value against TTDS00242>
6.10237290870956

$$$$

          11280715442D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
   -2.4625    0.7208    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4583   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833    0.3250    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7708   -0.4667    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1458    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8250    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0958    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.3958    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8250   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1875    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500    1.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8 30  1  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11 21  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 25  2  0     0  0
 23 28  1  0     0  0
 24 17  2  0     0  0
 25 15  1  0     0  0
 26 14  2  0     0  0
 27 13  1  0     0  0
 28 16  2  0     0  0
 29 23  1  0     0  0
 30 33  1  0     0  0
 31 17  1  0     0  0
 32 22  1  0     0  0
 33 29  1  0     0  0
 34 11  1  0     0  0
 35 11  1  0     0  0
 36 34  1  0     0  0
 37 35  1  0     0  0
  4  2  1  0     0  0
 12 24  1  0     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 20 11  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.4089353929735

><pIC50 value against TTDS00242>
8.92081875395237

$$$$

          11280715012D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  2  1  0     0  0
 11 14  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16 23  1  0     0  0
 17 24  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21 12  1  0     0  0
 22 12  2  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 21  2  0     0  0
 31 29  2  0     0  0
  5  4  2  0     0  0
  9 11  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.93181413825384

><pIC50 value against TTDS00242>
5.69897000433602

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
    2.6628   -4.2980    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3763   -3.8839    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0890   -4.2947    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0934   -5.1195    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8777   -5.3702    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8707   -4.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3603   -4.7017    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1787   -4.6147    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5137   -3.8588    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0279   -3.1891    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2034   -3.2791    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3603   -2.4394    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3779   -5.5379    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6583   -5.1245    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0480   -5.6802    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3849   -6.4348    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2068   -6.3439    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7650   -5.3603    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7150   -2.6129    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5379   -5.3392    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0464   -1.8601    0.0000 C   0  0  0  0  0  0           0  0  0
 13  4  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  6     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.24412514432751

><pIC50 value against TTDS00242>
6.85387196432176

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.6500   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9250   -0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6500    0.8208    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9250    0.4083    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3750    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.4500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2125   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  2  8  1  6     0  0
  4  9  1  6     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12 13  1  0     0  0
 13 18  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 20  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 25  2  0     0  0
 22 11  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 16  2  0     0  0
  3 27  1  1     0  0
 28 19  1  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31 21  1  0     0  0
 12 32  1  1     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
  3  4  1  0     0  0
 19 10  1  0     0  0
 20 24  2  0     0  0
 21 26  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715042D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    3.0375    0.7333    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0375   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7542   -0.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  1     0  0
  4  8  1  1     0  0
  9 21  1  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13  7  2  0     0  0
 14 17  2  0     0  0
 15 19  1  0     0  0
 16 10  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26  5  2  0     0  0
 27  6  2  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
  2  4  1  0     0  0
 27 30  1  0     0  0
 16 14  1  0     0  0
 15 18  2  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.15490195998574

><pIC50 value against TTDS00242>
8

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
   -0.1487    1.9949    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1487    1.1746    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5779    1.1746    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8445    0.7796    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2926    0.7796    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6413    2.2507    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8445    2.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5779    1.9949    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6413    0.9263    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1077    1.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8445   -0.0514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2926   -0.0514    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5779   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1487    2.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2926    1.5957    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9997    1.1746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9997   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7176    0.7796    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7176   -0.0514    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.4319   -0.4641    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6871    2.9420    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0070    2.0082    0.0000 C   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.38721614328026

><pIC50 value against TTDS00242>
6.00788851221305

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.4917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 28  1  0     0  0
 13 10  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 13  1  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  5  1  0     0  0
 21 25  2  0     0  0
  8 13  1  0     0  0
 20 22  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.45593195564972

><pIC50 value against TTDS00242>
6.45593195564972

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.7250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.7333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7 11  2  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14  3  1  0     0  0
 15 10  2  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 13  5  2  0     0  0
  7  6  1  0     0  0
 17 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
7.61978875828839

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
   -0.0458    0.4083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3917    0.4083    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0458    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.2333    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6792   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -0.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6792    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -2.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708    0.7708    0.0000 H   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
  7 10  1  1     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
  2 13  1  6     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 14  1  0     0  0
  1 21  1  6     0  0
  9  6  1  0     0  0
  5  4  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.73754891026957

><pIC50 value against TTDS00242>
6.85078088734462

$$$$

  SciTegic01161211252D

 32 37  0  0  0  0            999 V2000
   12.5454  -16.5568    0.0000 C   0  0  2  0  0  0
   12.5454  -17.3840    0.0000 C   0  0  2  0  0  0
   11.8304  -17.7998    0.0000 C   0  0  1  0  0  0
   11.1155  -17.3840    0.0000 C   0  0  1  0  0  0
   10.4005  -17.7998    0.0000 C   0  0
   10.4005  -18.6269    0.0000 C   0  0
   11.8304  -16.1453    0.0000 C   0  0
   11.1155  -16.5568    0.0000 C   0  0
   11.8304  -18.6269    0.0000 C   0  0
   13.3353  -17.6335    0.0000 C   0  0
    9.6897  -17.3840    0.0000 C   0  0
   13.3353  -16.3033    0.0000 C   0  0  2  0  0  0
   11.1155  -19.0384    0.0000 C   0  0
    9.6897  -19.0384    0.0000 C   0  0
   13.8257  -16.9725    0.0000 C   0  0
    8.9706  -18.6269    0.0000 C   0  0
    8.9706  -17.7998    0.0000 C   0  0
   12.5454  -15.7296    0.0000 C   0  0
    8.2473  -19.0384    0.0000 O   0  0
   11.1155  -18.2113    0.0000 H   0  0
   11.8304  -16.9725    0.0000 H   0  0
   12.5454  -18.2113    0.0000 H   0  0
   13.3311  -15.4802    0.0000 O   0  0
   14.0461  -15.8876    0.0000 C   0  0
   14.7610  -16.2983    0.0000 C   0  0
   15.4713  -15.8833    0.0000 C   0  0
   14.0394  -15.0687    0.0000 C   0  0
   14.7469  -14.6514    0.0000 C   0  0
   15.4629  -15.0583    0.0000 C   0  0
   16.0712  -14.5030    0.0000 C   0  0
   15.7311  -13.7528    0.0000 O   0  0
   14.9126  -13.8446    0.0000 C   0  0
 11  5  1  0
 12  1  1  0
 13  9  1  0
 14  6  1  0
 15 12  1  0
 16 17  1  0
 17 11  2  0
  1 18  1  1
 19 16  1  0
  4 20  1  6
  3 21  1  1
  2 22  1  6
 10 15  1  0
  3  4  1  0
  6 13  1  0
 14 16  2  0
 12 23  1  1
  2  1  1  0
 12 24  1  0
  3  2  1  0
 24 25  2  0
  4  8  1  0
 25 26  1  0
 26 29  2  0
  5  4  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
  6  5  2  0
  7  1  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END

><pIC50 value against TTDS00250>
7.117

><pIC50 value against TTDS00242>
7.129

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    0.6042   -1.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1083   -1.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    2.2208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8333   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    3.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5458   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 18  1  0     0  0
 17 19  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23  8  1  0     0  0
 24 22  1  0     0  0
 25  7  1  0     0  0
 26 11  1  0     0  0
 27 11  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
  5  3  1  0     0  0
 30 29  1  0     0  0
 10 16  2  0     0  0
 22 23  2  0     0  0
  7 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.25963731050576

><pIC50 value against TTDS00242>
7.25963731050576

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.7096    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7085    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4246    0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4228    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1400    1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    0.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9269    2.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2403    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8927    1.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4713    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6469    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4824    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6608   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4887   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8953    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9924    0.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217    0.1015    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.9060   -1.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 15  2  0  0  0  0 
 18 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.87289520163519

><pIC50 value against TTDS00242>
6.42829116819131

$$$$

  CDK    5/12/10,14:52

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.9819   -9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807  -10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956  -10.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4120  -10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091   -9.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6938   -8.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221   -8.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8381   -9.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510   -8.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2654   -9.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9778   -8.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9752   -7.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2541   -7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5447   -7.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6875   -7.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659  -10.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029   -7.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.65560772631489

><pIC50 value against TTDS00242>
9.2839966563652

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
    0.7344   -5.0292    0.0000 C   0  0
    0.7332   -5.8545    0.0000 C   0  0
    1.4457   -6.2683    0.0000 C   0  0
    1.4439   -4.6197    0.0000 C   0  0
    2.1567   -5.0256    0.0000 C   0  0
    2.1602   -5.8565    0.0000 C   0  0
    2.8810   -6.2688    0.0000 O   0  0
    3.5990   -5.8506    0.0000 C   0  0
    4.1154   -3.2209    0.0000 O   0  0
    3.5965   -5.0245    0.0000 C   0  0
    2.8742   -4.6070    0.0000 C   0  0
    2.7458   -3.7440    0.0000 C   0  0
    3.2936   -3.1595    0.0000 C   0  0
    4.6049   -3.8753    0.0000 C   0  0
    4.3753   -4.7091    0.0000 C   0  0
    4.9790   -5.3243    0.0000 C   0  0
    5.8169   -5.1070    0.0000 C   0  0
    6.0478   -4.2691    0.0000 C   0  0
    5.4380   -3.6576    0.0000 C   0  0
    6.8882   -4.0517    0.0000 O   0  0
    4.3120   -6.2624    0.0000 C   0  0
    4.3102   -7.0855    0.0000 C   0  0
    5.0223   -7.4930    0.0000 C   0  0
    5.7345   -7.0821    0.0000 C   0  0
    5.7300   -6.2549    0.0000 C   0  0
    5.0172   -5.8468    0.0000 C   0  0
    6.4479   -7.4888    0.0000 O   0  0
    7.1584   -7.0770    0.0000 C   0  0
    7.8762   -7.4837    0.0000 C   0  0
    8.5868   -7.0719    0.0000 N   0  0
    9.2985   -7.4833    0.0000 C   0  0
   10.0069   -7.0750    0.0000 C   0  0
   10.0083   -6.2517    0.0000 C   0  0
    9.2950   -5.8386    0.0000 C   0  0
    8.5803   -6.2528    0.0000 C   0  0
    0.0208   -6.2674    0.0000 O   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  0
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
  2 36  1  0
M  END

><pIC50 value against TTDS00250>
7.50863830616573

><pIC50 value against TTDS00242>
8.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 26  0     1  0            999 V2000
   -4.4931  -13.1791    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7812  -12.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0659  -13.1755    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0656  -14.0019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2795  -14.2571    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7794  -14.4194    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4917  -14.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1053  -14.5551    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7723  -15.3086    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9529  -15.2246    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2799  -12.9199    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7957  -13.5864    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9784  -13.4995    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6443  -12.7468    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1335  -12.0801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9491  -12.1704    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8019  -11.3247    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875  -14.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4370  -11.5050    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5625  -14.2970    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5282  -10.6811    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1935  -11.1689    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 19 22  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.23657200643706

><pIC50 value against TTDS00242>
6.32790214206428

$$$$

          02060813462D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   16.9586  -23.3874    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6690  -22.9743    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3879  -23.3834    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3930  -24.2158    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1862  -24.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6714  -23.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   19.1779  -23.1214    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6652  -22.1485    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6710  -24.6291    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9574  -24.2158    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2449  -24.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2446  -25.4515    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9629  -25.8629    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6727  -25.4493    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4927  -23.7911    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9019  -24.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7224  -24.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1334  -23.7923    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7180  -23.0790    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8989  -23.0826    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3784  -21.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3746  -20.9065    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0954  -22.1418    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0899  -20.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0864  -19.6686    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3688  -19.2582    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6533  -19.6789    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6603  -20.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9592  -23.7908    0.0000 O   0  0  0  0  0  0           0  0  0
   23.3735  -24.5051    0.0000 C   0  0  0  0  0  0           0  0  0
 14  9  1  0     0  0
  5  6  1  0     0  0
  6 15  1  0     0  0
  6  7  1  0     0  0
 15 16  2  0     0  0
  7  3  2  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
  2  8  1  0     0  0
 18 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9  4  1  0     0  0
  8 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
 10 11  1  0     0  0
 22 24  2  0     0  0
  3  2  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  2  1  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 22  1  0     0  0
  4  5  2  0     0  0
 18 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   11.8636   -4.9050    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8624   -5.7310    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5762   -6.1432    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5744   -4.4928    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2886   -4.9013    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -5.7285    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9994   -6.1408    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7169   -5.7305    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0017   -4.4864    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7171   -4.9047    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4349   -4.4943    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4385   -3.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7183   -3.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0035   -3.6622    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4295   -6.1439    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1488   -6.1423    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1529   -3.2558    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5778   -6.9670    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1464   -4.9092    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1430   -5.7330    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
6.31515463835559

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
   10.6951    1.3074    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4066    1.7202    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1214    1.3109    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1215    0.4849    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9071    0.2296    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9070    1.5661    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3914    0.8927    0.0000 C   0  0  3  0  0  0           0  0  0
   14.2121    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5549    1.7298    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0706    2.4032    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2434    2.3218    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4104    3.1548    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4083    0.0675    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6966    0.4812    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0833   -0.0678    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4158   -0.8209    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2347   -0.7371    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7977    0.1828    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3826   -0.5300    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5575   -0.5228    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1425   -1.2348    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5524   -1.9518    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3816   -1.9521    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7928   -1.2395    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7606    2.9908    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  4  5  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  3  4  2  0     0  0
  7 18  1  0     0  0
  1 14  1  0     0  0
 18 19  1  0     0  0
 13  4  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
  7  8  1  0     0  0
 22 23  1  0     0  0
  8  9  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  9 10  1  0     0  0
 11 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.92081875395237

><pIC50 value against TTDS00242>
6.79588001734407

$$$$

  SciTegic10041218042D

 37 41  0  0  1  0            999 V2000
    9.7987   -5.9110    0.0000 C   0  0  1  0  0  0
    8.3726   -5.8959    0.0000 C   0  0  1  0  0  0
    9.0787   -6.3189    0.0000 C   0  0  1  0  0  0
    9.8003   -5.0925    0.0000 C   0  0  2  0  0  0
    7.6650   -6.3080    0.0000 C   0  0
    9.0854   -7.1374    0.0000 C   0  0  1  0  0  0
    7.6634   -7.1265    0.0000 C   0  0
    9.0762  -12.0482    0.0000 C   0  0
    8.3695   -7.5453    0.0000 C   0  0
    9.0777  -11.2297    0.0000 C   0  0
    9.0942   -4.6737    0.0000 C   0  0
    8.3824   -5.0775    0.0000 C   0  0
    9.7915   -7.5479    0.0000 S   0  0
   10.5671   -6.1729    0.0000 C   0  0
    6.9589   -5.8974    0.0000 C   0  0
    9.7853  -10.8136    0.0000 C   0  0
   10.5820   -4.8460    0.0000 C   0  0  2  0  0  0
    6.9558   -7.5426    0.0000 C   0  0
    9.7864  -12.4506    0.0000 N   0  0
    8.3685  -12.4561    0.0000 O   0  0
   11.0602   -5.5165    0.0000 C   0  0
    9.7899   -8.3664    0.0000 C   0  0
    9.7869   -9.9951    0.0000 C   0  0
    6.2497   -7.1321    0.0000 C   0  0
    6.2513   -6.3054    0.0000 C   0  0
    9.7526   -4.0797    0.0000 C   0  0
   10.8439   -4.0694    0.0000 O   0  0
   10.5002   -8.7688    0.0000 C   0  0
    9.0823   -8.7661    0.0000 C   0  0
    9.0808   -9.5846    0.0000 C   0  0
   10.4987   -9.5831    0.0000 C   0  0
    5.5379   -7.5400    0.0000 O   0  0
    9.7849  -13.2690    0.0000 C   0  0
   10.4899  -12.0426    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  9  1  0
  8 10  1  0
  9  6  1  0
 10 16  2  0
 11  4  1  0
 12 11  1  0
  6 13  1  6
 14  1  1  0
 15  5  2  0
 16 23  1  0
 17  4  1  0
 18  7  2  0
 19  8  1  0
 20  8  2  0
 21 14  1  0
 22 13  1  0
 23 30  2  0
 24 18  1  0
 25 15  1  0
  4 26  1  1
 17 27  1  1
 28 22  1  0
 29 22  2  0
 30 29  1  0
 31 28  2  0
 32 24  1  0
 33 19  1  0
 34 19  1  0
 17 21  1  0
 12  2  1  0
  7  5  1  0
 24 25  2  0
 23 31  1  0
  2 35  1  6
  3 36  1  1
  1 37  1  6
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
7.0268721464003

$$$$

  SciTegic01161211262D

 32 36  0  0  0  0            999 V2000
    5.2915   -5.7000    0.0000 C   0  0
    5.2903   -6.5250    0.0000 C   0  0
    6.0031   -6.9367    0.0000 C   0  0
    6.0013   -5.2885    0.0000 C   0  0
    6.7146   -5.6964    0.0000 C   0  0
    6.7180   -6.5271    0.0000 C   0  0
    7.4351   -6.9372    0.0000 O   0  0
    8.1534   -6.5212    0.0000 C   0  0  1  0  0  0
    8.6712   -3.8889    0.0000 O   0  0
    8.1508   -5.6953    0.0000 C   0  0
    7.4283   -5.2758    0.0000 C   0  0
    7.3006   -4.4135    0.0000 C   0  0
    7.8496   -3.8279    0.0000 C   0  0
    9.1622   -4.5441    0.0000 C   0  0
    8.9296   -5.3775    0.0000 C   0  0
    9.5344   -5.9935    0.0000 C   0  0
   10.3719   -5.7774    0.0000 C   0  0
   10.6014   -4.9397    0.0000 C   0  0
    9.9950   -4.3273    0.0000 C   0  0
   11.4416   -4.7194    0.0000 O   0  0
    8.8667   -6.9309    0.0000 C   0  0
    8.8649   -7.7535    0.0000 C   0  0
    9.5774   -8.1631    0.0000 C   0  0
   10.2899   -7.7502    0.0000 C   0  0
   10.2854   -6.9234    0.0000 C   0  0
    9.5723   -6.5174    0.0000 C   0  0
   11.0037   -8.1590    0.0000 O   0  0
   11.7146   -7.7452    0.0000 C   0  0
   12.4285   -8.1539    0.0000 C   0  0
   13.1395   -7.7401    0.0000 N   0  0
   13.8533   -8.1489    0.0000 C   0  0
   13.1365   -6.9175    0.0000 C   0  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 30 32  1  0
M  END

><pIC50 value against TTDS00250>
6.97881070093006

><pIC50 value against TTDS00242>
7.79588001734407

$$$$

  SciTegic02161213582D

 24 26  0  0  0  0            999 V2000
    0.8621   -0.3365    0.0000 S   0  0
    1.6871   -0.3365    0.0000 O   0  0
    0.0371   -0.3365    0.0000 O   0  0
    0.8621    0.4885    0.0000 N   0  0
    2.2910    0.4885    0.0000 N   0  0
    1.5765    0.9010    0.0000 C   0  0
    0.8621   -1.1615    0.0000 C   0  0
    1.5765    1.7260    0.0000 C   0  0
    1.5765   -1.5740    0.0000 C   0  0
    0.1476   -1.5740    0.0000 C   0  0
    0.8621    2.1385    0.0000 C   0  0
    2.2910    2.1385    0.0000 C   0  0
    2.9726    0.9532    0.0000 C   0  0
    2.2293   -0.3342    0.0000 C   0  0
    1.5765   -2.3990    0.0000 C   0  0
    0.1476   -2.3990    0.0000 C   0  0
    0.8621    2.9635    0.0000 C   0  0
    2.2910    2.9635    0.0000 C   0  0
    0.8621   -2.8115    0.0000 C   0  0
    3.7610    0.7100    0.0000 C   0  0
    2.8341   -0.8954    0.0000 C   0  0
    1.5765    3.3760    0.0000 C   0  0
    4.0624   -0.0579    0.0000 C   0  0
    3.6499   -0.7724    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  4  1  1  0
  1  7  1  0
  4  6  2  3
  5  6  1  0
  5 13  1  0
  5 14  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 15  1  0
 10 16  2  0
 11 17  1  0
 12 18  2  0
 13 20  1  0
 14 21  1  0
 15 19  2  0
 16 19  1  0
 17 22  2  0
 18 22  1  0
 20 23  1  0
 21 24  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   11.9136   -6.4650    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9124   -7.2911    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6262   -7.7033    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6244   -6.0529    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3386   -6.4614    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3375   -7.2886    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0493   -7.7009    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7669   -7.2906    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0517   -6.0465    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7671   -6.4647    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4849   -6.0544    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4885   -5.2260    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7683   -4.8096    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0535   -5.2223    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4794   -7.7040    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1988   -7.7024    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6278   -8.5271    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2029   -4.8159    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3405   -4.8097    0.0000 Br  0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
5.50584540598156

$$$$

          11280715542D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    2.1304    1.1102    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8437    1.5240    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5561    1.1133    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5605    0.2889    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3445    0.0383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3374    1.3721    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8268    0.7066    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6450    0.7935    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9797    1.5490    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4942    2.2185    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6701    2.1285    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8265    2.9680    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8452   -0.1294    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1259    0.2839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5159   -0.2715    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8527   -1.0259    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6743   -0.9350    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2314    0.0481    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1818    2.7945    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0039    0.0693    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  2  0     0  0
 13  4  2  0     0  0
  3  2  2  0     0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
6.17327747983101

$$$$

          02060813472D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -3.3750  -21.1577    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9934  -21.8940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1663  -21.9287    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7197  -21.2278    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8930  -21.2609    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4390  -21.9504    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3812  -20.6154    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6089  -19.8189    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7259  -22.7263    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3909  -20.9009    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3550  -21.7268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0519  -22.1670    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7849  -21.7865    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8169  -20.9572    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1194  -20.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5494  -20.5733    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9364  -20.4594    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1129  -20.4905    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6739  -19.7977    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0573  -19.0690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8882  -19.0418    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3192  -19.7395    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2017  -21.1235    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  6 11  1  0     0  0
 14 16  1  0     0  0
 10  7  1  0     0  0
  7  5  1  0     0  0
 17 18  1  0     0  0
  3  4  2  0     0  0
 18 19  2  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  4 18  1  0     0  0
 20 21  2  0     0  0
  6  9  2  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 17  1  1  0     0  0
  1 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.2518119729938

><pIC50 value against TTDS00242>
5.57839607313017

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.5042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    1.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6500   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  3  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12 16  2  0     0  0
 13  2  1  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 10  1  0     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
  8  5  2  0     0  0
 15 19  2  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.20065945054642

><pIC50 value against TTDS00242>
6.60730304674033

$$$$

          11280715262D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    0.5792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2750   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 10  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22 21  1  0     0  0
 23 19  2  0     0  0
  5  7  2  0     0  0
 18 23  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.2839966563652

><pIC50 value against TTDS00242>
8.43179827593301

$$$$

  SciTegic03291108512D

 24 25  0  0  0  0            999 V2000
   -3.6634    0.2614    0.0000 S   0  0
    2.0524   -0.5636    0.0000 O   0  0
   -5.0923    2.7364    0.0000 O   0  0
   -2.2344   -0.5636    0.0000 O   0  0
    1.3379   -1.8011    0.0000 O   0  0
   -4.3778    1.4989    0.0000 N   0  0
   -5.0923    0.2614    0.0000 N   0  0
   -1.5199    0.6739    0.0000 N   0  0
   -4.3778    0.6739    0.0000 C   0  0
   -0.8055    0.2614    0.0000 C   0  0
    0.6235   -0.5636    0.0000 C   0  0
   -5.0923    1.9114    0.0000 C   0  0
   -5.8068    0.6739    0.0000 C   0  0
   -5.8068    1.4989    0.0000 C   0  0
   -2.2344    0.2614    0.0000 C   0  0
    1.3379   -0.9761    0.0000 C   0  0
   -0.0910    0.6739    0.0000 C   0  0
   -0.8055   -0.5636    0.0000 C   0  0
    0.6235    0.2614    0.0000 C   0  0
   -0.0910   -0.9761    0.0000 C   0  0
   -2.9489    0.6739    0.0000 C   0  0
   -6.5212    0.2614    0.0000 C   0  0
    2.7669   -0.9761    0.0000 C   0  0
    3.4813   -0.5636    0.0000 C   0  0
  1  9  1  0
  1 21  1  0
  2 16  1  0
  2 23  1  0
  3 12  1  0
  4 15  2  0
  5 16  2  0
  6  9  1  0
  6 12  2  0
  7  9  2  0
  7 13  1  0
  8 10  1  0
  8 15  1  0
 10 17  2  0
 10 18  1  0
 11 16  1  0
 11 19  2  0
 11 20  1  0
 12 14  1  0
 13 14  2  0
 13 22  1  0
 15 21  1  0
 17 19  1  0
 18 20  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.51390972181463

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.8167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7 11  2  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 15  1  0     0  0
 14 10  2  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 13  5  2  0     0  0
  7  6  1  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.56863623584101

><pIC50 value against TTDS00242>
6.7594507517174

$$$$

          11280715442D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
   -2.9083    4.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6917   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.0083    5.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.4958    4.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8208    4.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458    0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3333   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    2.6625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 25  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 30  1  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19 11  1  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 10  1  0     0  0
 23 34  1  0     0  0
 24  2  1  0     0  0
 25 36  1  0     0  0
 26  4  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 31  1  0     0  0
 30 29  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33 16  1  0     0  0
 34 35  1  0     0  0
 35 26  1  0     0  0
 36 40  1  0     0  0
 37 24  1  0     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 22 17  2  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.65757731917779

><pIC50 value against TTDS00242>
9.65757731917779

$$$$

          11280715012D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11 15  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 12  2  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 27  2  0     0  0
 30 25  2  0     0  0
  5  4  2  0     0  0
 10 11  1  0     0  0
 26 30  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.16749108729376

><pIC50 value against TTDS00242>
6.79588001734407

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.6875   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1625    2.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8292   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8  5  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17  2  1  0     0  0
 18  7  1  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
  4  6  1  0     0  0
 15 10  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.49485002168009

><pIC50 value against TTDS00242>
6.44855000202713

$$$$

          11280715472D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.2125   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -4.7417    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  9  2  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 11  2  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 16  2  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  4  5  1  0     0  0
 12  7  1  0     0  0
 24 23  2  0     0  0
 17 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.12609840213554

><pIC50 value against TTDS00242>
5.90974194706868

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   12.4986   -4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4974   -5.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122   -5.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104   -4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258   -4.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9261   -5.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165   -5.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2049   -5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -4.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0266   -5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4387   -5.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2630   -5.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6760   -5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2589   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4360   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7840   -4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0213   -3.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686   -3.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.01637371287547

><pIC50 value against TTDS00242>
5.29157909986529

$$$$

  SciTegic01311317052D

 31 34  0  0  0  0            999 V2000
   12.2483   -6.1580    0.0000 C   0  0
   12.2471   -6.9856    0.0000 C   0  0
   12.9626   -7.4006    0.0000 C   0  0
   13.6798   -6.9851    0.0000 C   0  0
   13.6770   -6.1543    0.0000 C   0  0
   12.9609   -5.7472    0.0000 C   0  0
   12.9585   -4.9219    0.0000 C   0  0
   12.9624   -8.2258    0.0000 C   0  0
   13.6776   -8.6366    0.0000 O   0  0
   13.6774   -9.4617    0.0000 C   0  0
   12.9616   -9.8719    0.0000 C   0  0
   13.6767  -11.1079    0.0000 C   0  0
   14.3903  -10.6931    0.0000 C   0  0
   14.3873   -9.8700    0.0000 C   0  0
   13.6776  -11.9332    0.0000 C   0  0
   12.9628  -12.3445    0.0000 C   0  0
   12.9618  -13.1662    0.0000 C   0  0
   13.6756  -13.5797    0.0000 O   0  0
   14.3908  -12.3418    0.0000 C   0  0
   14.3869  -13.1685    0.0000 C   0  0
   15.1002  -13.5813    0.0000 C   0  0
   15.8180  -13.1728    0.0000 C   0  0
   15.8180  -12.3430    0.0000 C   0  0
   15.1040  -11.9298    0.0000 C   0  0
   16.5325  -13.5847    0.0000 O   0  0
   12.2486  -11.9282    0.0000 C   0  0
   12.2505  -11.1029    0.0000 O   0  0
   11.5325  -12.3412    0.0000 O   0  0
   12.9666  -10.6941    0.0000 C   0  0
   11.5362  -10.6908    0.0000 C   0  0
   12.2455  -13.5747    0.0000 N   0  0
  6  7  1  0
 15 12  1  0
 15 16  1  0
  3  4  2  0
  3  8  1  0
 15 19  1  0
 16 17  2  0
 17 18  1  0
 18 20  1  0
  8  9  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
 11 29  1  0
 23 24  2  0
 24 19  1  0
  5  6  2  0
 22 25  1  0
 29 12  2  0
 16 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
  1  2  2  0
 13 14  2  0
 27 30  1  0
 14 10  1  0
 17 31  1  0
M  END

><pIC50 value against TTDS00250>
6.03857890593355

><pIC50 value against TTDS00242>
7.2518119729938

$$$$

          11280714532D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.1042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20  9  2  0     0  0
 21  2  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 16 12  2  0     0  0
 18 14  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61978875828839

><pIC50 value against TTDS00242>
6.61978875828839

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 15  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 28  1  0     0  0
 13  9  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 13  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 24  2  0     0  0
 22 26  1  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 20  2  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 21  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 13  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
  9  7  1  0     0  0
 23 21  1  0     0  0
 36 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.22184874961636

><pIC50 value against TTDS00242>
7.22184874961636

$$$$

          11280715422D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -2.3833    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9250   -0.5000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    0.7458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9375    0.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1625   -0.5292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8125    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.0375    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8125   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1000    1.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2125   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.7458    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.5208    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
  6 10  1  6     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 11  2  0     0  0
 17 22  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23  8  1  0     0  0
 24 27  2  0     0  0
 25 29  1  0     0  0
 26 18  2  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 21  2  0     0  0
  5 30  1  1     0  0
 31 14  1  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 25  1  0     0  0
 15 35  1  1     0  0
 32 36  1  6     0  0
 16 13  1  0     0  0
  3  2  1  0     0  0
 25 28  2  0     0  0
 24 26  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.22184874961636

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          11280715432D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    0.3875    1.0625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3208    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000    1.4833    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3375    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0500    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  1  8  1  6     0  0
  9 20  1  0     0  0
 10  5  2  0     0  0
  4 11  1  6     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 15  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 11  2  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 16 17  2  0     0  0
  7  5  1  0     0  0
 14 10  1  0     0  0
 31 30  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.82390874094432

><pIC50 value against TTDS00242>
9.82390874094432

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.9458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5125   -1.7250    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  4  8  1  1     0  0
  5  9  1  1     0  0
 10  7  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 10  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 13 12  1  0     0  0
  5  4  1  0     0  0
 21 19  2  0     0  0
 24 20  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
9

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
  8  6  2  0     0  0
  5  4  1  0     0  0
 11  9  2  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

  SciTegic03291108552D

 22 25  0  0  0  0            999 V2000
    1.8703   -1.6463    0.0000 O   0  0
    4.5706   -0.5033    0.0000 O   0  0
    0.5263   -2.1318    0.0000 O   0  0
   -1.1267    0.3412    0.0000 O   0  0
    2.1218   -0.2397    0.0000 C   0  0
    2.4021   -1.0156    0.0000 C   0  0
    1.3097   -0.0945    0.0000 C   0  0
    3.4657    0.2458    0.0000 C   0  0
    3.7460   -0.5301    0.0000 C   0  0
    0.7778   -0.7252    0.0000 C   0  0
    2.6536    0.3910    0.0000 C   0  0
    3.2142   -1.1608    0.0000 C   0  0
    4.1171    0.7522    0.0000 C   0  0
    1.0581   -1.5011    0.0000 C   0  0
    4.7999    0.2892    0.0000 C   0  0
    1.0294    0.6815    0.0000 C   0  0
   -0.0343   -0.5800    0.0000 C   0  0
   -0.3146    0.1960    0.0000 C   0  0
    0.2172    0.8267    0.0000 C   0  0
    4.0902    1.5767    0.0000 C   0  0
    5.5758    0.5695    0.0000 C   0  0
   -1.6585   -0.2895    0.0000 C   0  0
  1  6  1  0
  1 14  1  0
  2  9  1  0
  2 15  1  0
  3 14  2  0
  4 18  1  0
  4 22  1  0
  5  6  1  0
  5  7  1  0
  5 11  2  0
  6 12  2  0
  7 10  1  0
  7 16  2  0
  8  9  2  0
  8 11  1  0
  8 13  1  0
  9 12  1  0
 10 14  1  0
 10 17  2  0
 13 15  2  0
 13 20  1  0
 15 21  1  0
 16 19  1  0
 17 18  1  0
 18 19  2  0
M  END

><pIC50 value against TTDS00250>
6.68892760894097

><pIC50 value against TTDS00242>
5.16088600749358

$$$$

  SciTegic01161211242D

 37 41  0  0  0  0            999 V2000
    2.8402    5.5093    0.0000 C   0  0
    3.3880    4.1129    0.0000 C   0  0
    2.4525    2.9403    0.0000 C   0  0
    0.9713    3.1640    0.0000 C   0  0
    0.4215    4.5604    0.0000 C   0  0
    1.3569    5.7331    0.0000 C   0  0
    3.7737    6.6845    0.0000 O   0  0
    3.2236    8.0808    0.0000 C   0  0
    4.1571    9.2560    0.0000 C   0  0
    3.6070   10.6524    0.0000 N   0  0
    4.5383   11.8283    0.0000 C   0  0
    3.9857   13.2228    0.0000 C   0  0
    2.5017   13.4414    0.0000 C   0  0
    1.5703   12.2656    0.0000 C   0  0
    2.1230   10.8711    0.0000 C   0  0
    0.0000    2.0200    0.0000 C   0  0  2  0  0  0
   -1.6100    2.2500    0.0000 O   0  0
   -2.5700    1.0300    0.0000 C   0  0
   -1.9900   -0.3700    0.0000 C   0  0
   -2.9600   -1.5900    0.0000 C   0  0
   -4.4900   -1.3800    0.0000 C   0  0
   -5.0700    0.0300    0.0000 C   0  0
   -4.1100    1.2500    0.0000 C   0  0
   -0.4500   -0.5900    0.0000 C   0  0
    0.4500    0.5900    0.0000 C   0  0
    1.6100   -2.2500    0.0000 C   0  0
    0.0800   -2.0200    0.0000 C   0  0
    2.5700   -1.0300    0.0000 C   0  0
    1.9900    0.3700    0.0000 C   0  0
    2.9600    1.5900    0.0000 C   0  0
    4.4900    1.3800    0.0000 C   0  0
    5.0700    0.0000    0.0000 C   0  0
    4.1100   -1.2500    0.0000 C   0  0
   -4.5563    2.3639    0.0000 F   0  0
   -5.2243   -2.3291    0.0000 F   0  0
    6.2601   -0.1538    0.0000 O   0  0
    9.0584    5.4372    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  5  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 14 15  1  0
 16  4  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 23  1  0
 22 23  2  0
 19 24  1  0
 16 25  1  0
 24 25  2  0
 24 27  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 28 33  2  0
 32 33  1  0
 23 34  1  0
 21 35  1  0
 32 36  1  0
M  END

><pIC50 value against TTDS00250>
7.26760624017703

><pIC50 value against TTDS00242>
8.23657200643706

$$$$

          11280714522D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.4375    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417    0.5958    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
  3  9  1  1     0  0
 10 21  1  0     0  0
 11  1  2  0     0  0
  4 12  1  6     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  2  3  1  0     0  0
 15  7  1  0     0  0
 17 19  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.03151705144607

><pIC50 value against TTDS00242>
6.96257350205938

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
   -1.4333    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.3000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9000    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4833    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12 15  1  0     0  0
 13 24  1  0     0  0
 14  2  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17  1  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22 21  2  0     0  0
 23 22  1  0     0  0
 24 32  1  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 30 35  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 34  1  0     0  0
 34 26  1  0     0  0
 35 33  1  0     0  0
 36 28  1  0     0  0
 11 23  2  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.21467016498923

><pIC50 value against TTDS00242>
8.21467016498923

$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.7014    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    2.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    1.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.2514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.2518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 12 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 11 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.43179827593301

><pIC50 value against TTDS00242>
6.32422165832592

$$$$

          02180811102D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -4.2353  -15.4300    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2365  -16.2536    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5230  -16.6623    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250  -15.0170    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8154  -15.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8116  -16.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0934  -16.6628    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3782  -16.2495    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6639  -16.6556    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6657  -17.4770    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0432  -17.8876    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7562  -17.4726    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7508  -16.6469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0413  -16.2450    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1008  -15.0030    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3789  -15.4172    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7628  -14.8569    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1055  -14.0961    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9331  -14.1887    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3852  -17.0721    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6605  -15.8292    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.8255  -14.5861    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4719  -17.8827    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
  1  2  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 15 19  1  0     0  0
  5  4  2  0     0  0
  8 20  1  6     0  0
  8  9  1  0     0  0
 16 21  1  6     0  0
  4  1  1  0     0  0
 15 22  1  6     0  0
  9 10  2  0     0  0
 12 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.65560772631489

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.2708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
  5 10  1  1     0  0
  6 11  1  1     0  0
 12 27  1  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 14  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 19 22  1  0     0  0
 13  8  1  0     0  0
 24 20  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

  SciTegic03291108512D

 19 20  0  0  0  0            999 V2000
   -2.1225   -3.1907    0.0000 Cl  0  0
    0.7354   -1.5407    0.0000 S   0  0
    2.1644   -0.7157    0.0000 O   0  0
    4.8990   -1.2632    0.0000 N   0  0
    4.3470   -1.8763    0.0000 N   0  0
    3.6796   -0.7202    0.0000 N   0  0
    2.8788   -1.9532    0.0000 N   0  0
    4.4865   -0.5487    0.0000 N   0  0
    3.5933   -1.5407    0.0000 C   0  0
    2.1644   -1.5407    0.0000 C   0  0
    0.0210   -1.9532    0.0000 C   0  0
    1.4499   -1.9532    0.0000 C   0  0
    5.7195   -1.3494    0.0000 C   0  0
    0.0210   -2.7782    0.0000 C   0  0
   -0.6935   -1.5407    0.0000 C   0  0
   -1.4080   -2.7782    0.0000 C   0  0
   -0.6935   -3.1907    0.0000 C   0  0
   -1.4080   -1.9532    0.0000 C   0  0
    6.2044   -0.6820    0.0000 C   0  0
  1 16  1  0
  2 11  1  0
  2 12  1  0
  3 10  2  0
  4  5  1  0
  4  8  1  0
  4 13  1  0
  5  9  2  0
  6  8  2  0
  6  9  1  0
  7  9  1  0
  7 10  1  0
 10 12  1  0
 11 14  2  0
 11 15  1  0
 13 19  1  0
 14 17  1  0
 15 18  2  0
 16 17  2  0
 16 18  1  0
M  END

><pIC50 value against TTDS00250>
5.33256385883474

><pIC50 value against TTDS00242>
5.03299663718775

$$$$

          11280716012D 1   1.00000     0.00000     0

 73 81  0     1  0            999 V2000
   -0.1125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    3.4208    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0667   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1000    2.7458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958    2.4083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0917    2.7375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1125   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4917    2.3958    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0667   -3.3625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7000   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    3.7750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958    1.7208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4792   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.4667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0958    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    1.7125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7542    3.6208    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2833   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.6167    0.0000 N   0  0  2  0  0  0           0  0  0
   -0.1000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0000   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708    1.7208    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5292    5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    4.3542    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4833   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542    4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1125    3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4042   -3.9542    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6958    1.0375    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.1000    2.0625    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4917    3.0958    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0792    2.0458    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4167    3.8083    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7542    5.0417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 28  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 39  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 25  1  0     0  0
 19  2  1  0     0  0
 20 12  2  0     0  0
 21 35  1  0     0  0
 24 22  1  6     0  0
 16 23  1  6     0  0
 24 36  1  0     0  0
 25 14  1  0     0  0
 26  8  1  0     0  0
 27  5  1  0     0  0
 28 57  1  0     0  0
 29  4  1  0     0  0
 30 26  1  0     0  0
 31 11  1  0     0  0
 32 23  3  0     0  0
  9 33  1  1     0  0
 34 27  1  0     0  0
 35 42  1  0     0  0
 36 49  1  0     0  0
 37 54  1  0     0  0
 38 58  1  0     0  0
 39 45  1  0     0  0
 40 21  1  0     0  0
 41 31  1  0     0  0
 42 22  1  0     0  0
 43 21  2  0     0  0
 44 22  2  0     0  0
 45 40  1  0     0  0
 46 38  2  0     0  0
 47 33  2  0     0  0
 48 33  1  0     0  0
 49 48  2  0     0  0
 50 47  1  0     0  0
 51 19  1  0     0  0
 52 37  2  0     0  0
 53 51  1  0     0  0
 54 29  1  0     0  0
 13 55  1  6     0  0
 18 56  1  6     0  0
 57 45  1  0     0  0
 58 53  1  0     0  0
 16 59  1  1     0  0
  2 60  1  1     0  0
  3 61  1  1     0  0
  7 62  1  1     0  0
 63 38  1  0     0  0
 64 24  1  0     0  0
 51 65  1  6     0  0
  5 66  1  1     0  0
 11 67  1  6     0  0
 14 68  1  1     0  0
  6 69  1  6     0  0
 10 70  1  1     0  0
  8 71  1  6     0  0
 19 72  1  6     0  0
 51 73  1  1     0  0
 11  3  1  0     0  0
 12 34  1  0     0  0
 50 36  2  0     0  0
 16 41  1  0     0  0
 20 37  1  0     0  0
 14  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 30  1  1     0  0
M  END

><pIC50 value against TTDS00250>
6.79588001734407

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          11280715072D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3542    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22 20  1  0     0  0
  5  7  1  0     0  0
 13  9  1  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
6.76955107862173

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   16.1514    1.0275    0.0000 C   0  0
   16.1503    0.2015    0.0000 C   0  0
   16.8639   -0.2107    0.0000 C   0  0
   16.8621    1.4397    0.0000 C   0  0
   17.5764    1.0311    0.0000 C   0  0
   17.5797    0.1995    0.0000 C   0  0
   18.2978   -0.2112    0.0000 O   0  0
   19.0170    0.2054    0.0000 C   0  0  2  0  0  0
   19.5354    2.8411    0.0000 O   0  0
   19.0144    1.0322    0.0000 C   0  0
   18.2909    1.4522    0.0000 C   0  0
   18.1630    2.3158    0.0000 C   0  0
   18.7127    2.9022    0.0000 C   0  0
   20.0271    2.1850    0.0000 C   0  0
   19.7941    1.3506    0.0000 C   0  0
   20.3996    0.7337    0.0000 C   0  0
   21.2383    0.9501    0.0000 C   0  0
   21.4681    1.7888    0.0000 C   0  0
   20.8610    2.4020    0.0000 C   0  0
   19.7311   -0.2049    0.0000 C   0  0
   19.7294   -1.0286    0.0000 C   0  0
   20.4428   -1.4388    0.0000 C   0  0
   21.1561   -1.0252    0.0000 C   0  0
   21.1516   -0.1974    0.0000 C   0  0
   20.4377    0.2091    0.0000 C   0  0
   21.8710   -1.4346    0.0000 O   0  0
   22.5828   -1.0202    0.0000 C   0  0
   23.2975   -1.4295    0.0000 C   0  0
   24.0094   -1.0151    0.0000 N   0  0
   15.4366   -0.2098    0.0000 O   0  0
   24.7241   -1.4244    0.0000 C   0  0
   24.0065   -0.1915    0.0000 C   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  6
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
 29 31  1  0
  1  2  2  0
 29 32  1  0
 14 15  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.95467702121334

$$$$

          11280715442D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.1708   -1.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1708   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    3.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16  8  1  0     0  0
 17 21  2  0     0  0
 18 19  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 14  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
  3  5  1  0     0  0
  6 10  2  0     0  0
 22 17  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.81958736716168

><pIC50 value against TTDS00242>
5.47716468633947

$$$$

          01230816052D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.6333  -19.2729    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6345  -20.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9216  -20.5134    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9236  -18.8601    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2054  -19.2689    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2043  -20.0962    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5116  -20.5073    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2269  -20.0919    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2219  -19.2614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5055  -18.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9314  -18.8442    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6488  -19.2539    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3601  -18.8374    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3552  -18.0116    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6331  -17.6039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9248  -18.0226    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3496  -20.5119    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5007  -18.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2160  -17.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2185  -16.7969    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9345  -16.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6476  -16.8050    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6402  -17.6343    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9237  -18.0390    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3649  -16.3976    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0765  -16.8150    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7938  -16.4075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5054  -16.8251    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2197  -16.4212    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9219  -16.8352    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9234  -17.6606    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2106  -18.0703    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4963  -17.6547    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0751  -19.2443    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7919  -19.6525    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
  9 11  1  0     0  0
 34 35  3  0     0  0
 13 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.45593195564972

><pIC50 value against TTDS00242>
9.61978875828839

$$$$

          11280714572D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    3.0417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.1500    0.0000 P   0  0  3  0  0  0           0  0  0
    2.2542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8917   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10 18  1  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13 30  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 25  2  0     0  0
 25 11  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 13  1  0     0  0
 34 13  1  0     0  0
 35 21  1  0     0  0
 36 20  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 35  1  0     0  0
 40 36  1  0     0  0
 41 37  1  0     0  0
  3  4  1  0     0  0
 26 28  1  0     0  0
 24  9  1  0     0  0
 19 10  2  0     0  0
 41 38  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.67778070526608

><pIC50 value against TTDS00242>
6.67778070526608

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -2.8875    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4500   -0.1375    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8875   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    1.1125    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4500    0.6958    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6083    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3208    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    1.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6875    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0375    1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  3  8  1  6     0  0
  6  9  1  6     0  0
 10 28  1  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 11  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
  5 25  1  1     0  0
 26 11  1  0     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
 13 12  1  0     0  0
  3  2  1  0     0  0
 19 22  1  0     0  0
 20 24  2  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.52287874528034

$$$$

          11280715112D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.7000   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042    0.3458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4250   -0.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4250   -0.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -2.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1375   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.1583    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8542    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 20  1  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 16  2  0     0  0
 15 17  2  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 10  1  0     0  0
 26 25  1  0     0  0
 27 25  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
  2  3  1  0     0  0
 14  7  1  0     0  0
 15 18  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.42021640338319

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

          11280715132D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    5.4167   -3.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7042   -2.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8500   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 13  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 19  1  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 12 11  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.53017798402184

><pIC50 value against TTDS00242>
7.27490547891853

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -4.5583   -2.3667    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2708   -1.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.9833   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9833   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2708   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6792    3.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2708   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9875   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2708    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9875    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -2.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.2708    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9708    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.1292   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9708    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8542    3.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3917    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6667    3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0042    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 27  1  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 23  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
  3  5  2  0     0  0
 31 15  2  0     0  0
 19 21  2  0     0  0
 16 17  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.975

><pIC50 value against TTDS00242>
8.538

$$$$

  CDK    9/16/09,9:57

 33 37  0  0  0  0  0  0  0  0999 V2000
    7.0521   -5.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -6.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657   -6.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -6.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -5.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -6.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384   -5.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   -6.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3031   -5.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4695   -7.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1746   -8.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104   -8.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   -7.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802   -7.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -7.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782   -7.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016   -8.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -9.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739   -8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362  -10.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505  -10.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751  -11.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892  -11.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -5.1831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203  -10.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505  -11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017  -12.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267  -12.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0325   -9.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
  1 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 27  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
9.15490195998574

><pIC50 value against TTDS00242>
7.98296666070122

$$$$

          01220811372D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -3.5375   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8255   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8255   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1135   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1135   -4.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3279   -4.8355    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8423   -4.1672    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3278   -3.4990    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0183   -4.1671    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3936   -4.8832    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2178   -4.8836    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6312   -4.1686    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2142   -3.4517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3914   -3.4549    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4562   -4.1675    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2514   -4.9927    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0733   -2.7147    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5092   -2.0143    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1161   -1.2845    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5513   -0.5845    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3768   -0.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7651   -1.3441    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3276   -2.0411    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8136    0.0885    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4260    0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8628    1.5166    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4751    2.2448    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6480    2.2737    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2603    2.9978    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6939    3.6990    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5194    3.6726    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9113    2.9449    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
 13 16  1  0     0  0
  6  7  1  0     0  0
  2 17  1  0     0  0
  7  8  1  0     0  0
  9 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  5  4  1  0     0  0
 20 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  1  4  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.31336373073771

><pIC50 value against TTDS00242>
7.71444269099223

$$$$

          11280715452D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.0750    0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8500   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 11  2  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.84771165561694

><pIC50 value against TTDS00242>
6.11069829749369

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
   -1.5958   -0.6000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5958    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.0042    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2083   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8708   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.8375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.8458   -0.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5833    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9917    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.5542    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.2958   -0.1792    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  4  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 11  2  0     0  0
 19 10  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
  4 27  1  6     0  0
  1 28  1  6     0  0
  9  8  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.44977164694491

><pIC50 value against TTDS00242>
5.82390874094432

$$$$

  Mrv0541 04051115152D          

 40 41  0  0  0  0            999 V2000
   -1.5243   -2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    1.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    3.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -0.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -1.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2577    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9983    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    3.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 17  2  1  1  0  0  0
 34  2  1  0  0  0  0
 18  3  1  1  0  0  0
 35  3  1  0  0  0  0
 35  4  2  0  0  0  0
 22  5  1  1  0  0  0
 23  6  1  6  0  0  0
 38  6  1  0  0  0  0
 28  7  1  0  0  0  0
 40  7  1  0  0  0  0
 29  8  2  0  0  0  0
 32  9  2  0  0  0  0
 12 10  1  0  0  0  0
 31 10  1  0  0  0  0
 35 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 36 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  1  0  0  0
 22 23  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
 25 39  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
7.22184874961636

><pIC50 value against TTDS00242>
7.22184874961636

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.4709  -13.1545    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4697  -13.9813    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1840  -14.3939    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1822  -12.7419    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8972  -13.1508    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8960  -13.9788    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6086  -14.3915    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3268  -13.9808    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6109  -12.7356    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3269  -13.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0454  -12.7434    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0490  -11.9143    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3282  -11.4975    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6127  -11.9106    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0399  -14.3946    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7553  -14.3930    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1857  -15.2184    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7642  -11.5038    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8991  -11.4976    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000  -10.6731    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 14 19  1  0     0  0
  5  4  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
5

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.2333    0.7958    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2208   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5375    0.3958    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5333   -0.3917    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9083    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -0.3667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8583    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.4708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8 29  1  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 23  1  0     0  0
 20 25  1  0     0  0
 21 16  2  0     0  0
 22 12  1  0     0  0
 23 13  2  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29 33  1  0     0  0
 30 16  1  0     0  0
 31 19  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 35  1  0     0  0
 35 32  1  0     0  0
  4  2  1  0     0  0
 11 21  1  0     0  0
 22 19  2  0     0  0
 24 20  2  0     0  0
 26 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.36051351073141

><pIC50 value against TTDS00242>
8.65757731917779

$$$$

  SciTegic03291108522D

 19 21  0  0  0  0            999 V2000
    0.4473    4.7459    0.0000 O   0  0
   -0.6146    2.4549    0.0000 O   0  0
   -0.0377    4.0785    0.0000 N   0  0
    0.7444    2.0133    0.0000 N   0  0
    1.2319    3.6660    0.0000 C   0  0
    0.4473    3.4110    0.0000 C   0  0
    1.2319    4.4910    0.0000 C   0  0
    0.1923    2.6264    0.0000 C   0  0
    2.0165    3.4110    0.0000 C   0  0
    2.0165    4.7459    0.0000 C   0  0
    2.5014    4.0785    0.0000 C   0  0
    0.4894    1.2287    0.0000 C   0  0
    1.0415    0.6156    0.0000 C   0  0
   -0.3175    1.0572    0.0000 C   0  0
   -0.0205   -0.3406    0.0000 C   0  0
    0.7865   -0.1690    0.0000 C   0  0
   -0.5725    0.2725    0.0000 C   0  0
   -0.2754   -1.1252    0.0000 C   0  0
    0.2766   -1.7383    0.0000 C   0  0
  1  3  1  0
  1  7  1  0
  2  8  2  0
  3  6  2  0
  4  8  1  0
  4 12  1  0
  5  6  1  0
  5  7  2  0
  5  9  1  0
  6  8  1  0
  7 10  1  0
  9 11  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 13 16  1  0
 14 17  2  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.10023474509524

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    1.1167   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8375   -2.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    2.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4250    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 15  1  0     0  0
 15  7  2  0     0  0
 16  1  1  0     0  0
 17 19  2  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26  9  2  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 17 18  1  0     0  0
  5 10  1  0     0  0
 11 14  2  0     0  0
 33 31  2  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.081

><pIC50 value against TTDS00242>
8.58502665202918

$$$$

  CDK    9/16/09,9:42

 20 23  0  0  0  0  0  0  0  0999 V2000
   11.1653  -21.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641  -22.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8803  -22.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785  -21.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957  -21.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001  -22.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3897  -22.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735  -22.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827  -21.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962  -22.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -22.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9272  -21.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1028  -21.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9384  -22.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136  -22.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7033  -23.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1168  -24.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9447  -24.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3512  -23.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480  -22.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.97881070093006

><pIC50 value against TTDS00242>
5.72584215073632

$$$$

          11280715332D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    5.3250   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7667   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 24  2  0     0  0
 20 26  1  0     0  0
 21 40  1  0     0  0
 22 39  1  0     0  0
 23 19  1  0     0  0
 24 30  1  0     0  0
 25 28  2  0     0  0
 26 31  2  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 21  2  0     0  0
 31 22  1  0     0  0
 32 16  1  0     0  0
 33 20  1  0     0  0
 34 10  1  0     0  0
 35 34  1  0     0  0
 36 10  1  0     0  0
 37 12  1  0     0  0
 38 12  1  0     0  0
 39 32  1  0     0  0
 40 35  1  0     0  0
  9 18  1  0     0  0
  3  5  2  0     0  0
 20 27  2  0     0  0
 19 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.56863623584101

><pIC50 value against TTDS00242>
5.52287874528034

$$$$

          11280715272D 1   1.00000     0.00000     0

 19 20  0     1  0            999 V2000
    5.5292   -2.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5250   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  3  0     0  0
  1  3  1  6     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  6  2  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
  4 19  1  1     0  0
 13 11  2  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.85387196432176

><pIC50 value against TTDS00242>
8.2839966563652

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
   -2.1458   -0.5542    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.1458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -0.9667    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.7583   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4208   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.2958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9708    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -0.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0042   -1.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1375    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3875    2.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1625    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -1.5167    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.8500   -0.1417    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  4  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14 22  1  0     0  0
 15 19  1  0     0  0
 16 20  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 21  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 28  1  0     0  0
  4 30  1  6     0  0
  1 31  1  6     0  0
  9  8  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.22184874961636

><pIC50 value against TTDS00242>
5.76955107862173

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.2333   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5125   -1.7250    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1917    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -2.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6250    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
  3 11  1  1     0  0
  4 12  1  1     0  0
 13 27  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18  9  1  0     0  0
 19 23  2  0     0  0
 20 10  1  0     0  0
 21 25  1  0     0  0
 22 14  2  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 16  2  0     0  0
 26 21  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  2  1  0     0  0
  9  8  1  0     0  0
 19 22  1  0     0  0
 24 21  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.13667713987954

><pIC50 value against TTDS00242>
8.26760624017703

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.4000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -6.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2750   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10 21  1  0     0  0
 11 14  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 17  2  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
 13 11  2  0     0  0
 15 12  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.88605664769316

><pIC50 value against TTDS00242>
5.88605664769316

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.7458    2.2083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7458    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333    1.7958    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0333    0.9708    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4625    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1708    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1167    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6083    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292    3.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 29  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14 20  1  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 11 21  1  6     0  0
 22 25  2  0     0  0
 23 28  2  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
 26 16  2  0     0  0
 27 15  2  0     0  0
 28 18  1  0     0  0
 29 33  1  0     0  0
 30 23  1  0     0  0
 31 19  1  0     0  0
 32 22  1  0     0  0
 33 30  1  0     0  0
 34 21  1  0     0  0
 35 21  1  0     0  0
  2  4  1  0     0  0
 24 13  1  0     0  0
 22 26  1  0     0  0
 23 27  1  0     0  0
 14 11  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.42021640338319

><pIC50 value against TTDS00242>
9.52287874528034

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   14.6788  -18.2660    0.0000 C   0  0
   14.6777  -19.0921    0.0000 C   0  0
   15.3913  -19.5042    0.0000 C   0  0
   15.3895  -17.8539    0.0000 C   0  0
   16.1038  -18.2624    0.0000 C   0  0
   16.1071  -19.0941    0.0000 C   0  0
   16.8252  -19.5047    0.0000 O   0  0
   17.5444  -19.0882    0.0000 C   0  0  2  0  0  0
   18.0628  -16.4525    0.0000 O   0  0
   17.5418  -18.2613    0.0000 C   0  0
   16.8183  -17.8413    0.0000 C   0  0
   16.6904  -16.9777    0.0000 C   0  0
   17.2401  -16.3914    0.0000 C   0  0
   18.5545  -17.1085    0.0000 C   0  0
   18.3215  -17.9430    0.0000 C   0  0
   18.9270  -18.5598    0.0000 C   0  0
   19.7657  -18.3435    0.0000 C   0  0
   19.9955  -17.5048    0.0000 C   0  0
   19.3884  -16.8916    0.0000 C   0  0
   20.8367  -17.2841    0.0000 O   0  0
   18.2585  -19.4984    0.0000 C   0  0
   18.2568  -20.3222    0.0000 C   0  0
   18.9702  -20.7323    0.0000 C   0  0
   19.6835  -20.3188    0.0000 C   0  0
   19.6790  -19.4909    0.0000 C   0  0
   18.9651  -19.0845    0.0000 C   0  0
   20.3984  -20.7281    0.0000 O   0  0
   21.1102  -20.3138    0.0000 C   0  0
   21.8249  -20.7230    0.0000 C   0  0
   22.5368  -20.3087    0.0000 N   0  0
   23.2498  -20.7226    0.0000 C   0  0
   23.9595  -20.3118    0.0000 C   0  0
   23.9608  -19.4877    0.0000 C   0  0
   23.2463  -19.0763    0.0000 C   0  0
   22.5303  -19.4888    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  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 TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
8.3767507096021

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -2.3833    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -0.5000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3708   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.7458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9333    0.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1667   -0.5292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.0375    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8083   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0958    1.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.7458    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.5208    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
  6 10  1  6     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 11  2  0     0  0
 17 22  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23  8  1  0     0  0
 24 27  2  0     0  0
 25 29  1  0     0  0
 26 18  2  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 21  2  0     0  0
  5 30  1  1     0  0
 31 14  1  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 25  1  0     0  0
 15 35  1  1     0  0
 32 36  1  1     0  0
 16 13  1  0     0  0
  3  2  1  0     0  0
 25 28  2  0     0  0
 24 26  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.09691001300806

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280715332D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    5.3250   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -6.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -4.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542   -6.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -2.9417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6167   -2.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8917   -6.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0500   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -7.8375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8 12  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  7  1  0     0  0
 15 20  2  0     0  0
 16 22  1  0     0  0
 17 34  1  0     0  0
 18 33  1  0     0  0
 19 15  1  0     0  0
 20 26  1  0     0  0
 21 24  2  0     0  0
 22 27  2  0     0  0
 23 25  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 14  1  0     0  0
 29 16  1  0     0  0
 30  9  1  0     0  0
 31 30  1  0     0  0
 32  9  1  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 12 35  1  1     0  0
 13 36  1  1     0  0
  8 13  1  0     0  0
  3  5  2  0     0  0
 16 23  2  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
7.22184874961636

$$$$

  CDK    9/16/09,9:52

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.1277  -24.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266  -25.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414  -25.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396  -23.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550  -24.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557  -25.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710  -25.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861  -25.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813  -24.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2654  -23.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610  -22.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932  -23.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075  -24.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190  -23.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144  -22.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924  -22.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839  -22.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444  -22.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455  -21.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297  -21.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165  -21.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235  -22.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399  -22.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993  -21.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875  -21.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704  -21.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586  -21.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649  -20.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021  -25.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118  -25.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054  -26.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4214  -26.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1343  -26.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8504  -26.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   12.0479  -17.0671    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0468  -17.8933    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7606  -18.3056    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7588  -16.6550    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4732  -17.0635    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4720  -17.8908    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1840  -18.3031    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9015  -17.8928    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1863  -16.6486    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9017  -17.0669    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6196  -16.6565    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6232  -15.8280    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9030  -15.4115    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1880  -15.8243    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6141  -18.3063    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3330  -18.3046    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3377  -15.4179    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7623  -19.1295    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4751  -15.4116    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.26760624017703

><pIC50 value against TTDS00242>
6.23433144524099

$$$$

  SciTegic10041218052D

 44 48  0  0  1  0            999 V2000
    1.3206   -0.1120    0.0000 S   0  0
    9.8088   -5.0652    0.0000 C   0  0  2  0  0  0
    9.0809   -6.2999    0.0000 C   0  0  1  0  0  0
    9.7993   -5.8873    0.0000 C   0  0  2  0  0  0
    8.3721   -5.8904    0.0000 C   0  0  1  0  0  0
    7.6595   -6.3030    0.0000 C   0  0
    9.0886   -4.6500    0.0000 C   0  0
    8.3703   -5.0627    0.0000 C   0  0  2  0  0  0
    7.6614   -7.1364    0.0000 C   0  0
    0.8967    0.6006    0.0000 C   0  0
    9.0828   -7.1333    0.0000 C   0  0
   10.5819   -6.1538    0.0000 C   0  0
    2.0276    0.3120    0.0000 O   0  0
    0.5220   -0.3250    0.0000 O   0  0
    6.9393   -5.8936    0.0000 C   0  0
   10.5847   -4.8180    0.0000 C   0  0  2  0  0  0
    8.3758   -7.5458    0.0000 C   0  0
    6.9430   -7.5490    0.0000 C   0  0
    1.5337   -0.9050    0.0000 O   0  0
   11.0657   -5.4905    0.0000 C   0  0
    1.3061    1.3265    0.0000 C   0  0
    0.0689    0.5987    0.0000 C   0  0
    6.2400   -7.1396    0.0000 C   0  0
    6.2381   -6.3176    0.0000 C   0  0
    9.7956   -4.2432    0.0000 C   0  0
   -0.3551    1.3171    0.0000 C   0  0
    0.8935    2.0449    0.0000 C   0  0
    0.0543    2.0372    0.0000 C   0  0
   10.8512   -4.0354    0.0000 O   0  0
    7.6558   -4.6419    0.0000 C   0  0
    5.5216   -7.5522    0.0000 O   0  0
    2.3219   -1.1202    0.0000 C   0  0
   -0.3583    2.7442    0.0000 C   0  0
    7.2432   -3.9406    0.0000 C   0  0
    2.7345   -1.8271    0.0000 C   0  0
    6.0086   -3.2355    0.0000 C   0  0
    5.1980   -3.2373    0.0000 C   0  0
    4.7854   -2.5247    0.0000 C   0  0
    3.9691   -2.5265    0.0000 C   0  0
    3.5565   -1.8253    0.0000 C   0  0
    6.4212   -3.9425    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  7  1  0
  3  5  1  0
  4  2  1  0
  5  8  1  0
  6  5  1  0
  7  8  1  0
  8 30  1  1
  9  6  2  0
 10  1  1  0
 11  3  1  0
 12  4  1  0
 13  1  2  0
 14  1  2  0
 15  6  1  0
 16  2  1  0
 17  9  1  0
 18  9  1  0
 19  1  1  0
 20 16  1  0
 21 10  2  0
 22 10  1  0
 23 24  1  0
 24 15  2  0
  2 25  1  1
 26 22  2  0
 27 21  1  0
 28 26  1  0
 16 29  1  1
 30 34  1  0
 31 23  1  0
 32 19  1  0
 33 28  1  0
 34 41  1  0
 35 32  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 41 36  1  0
 27 28  2  0
  3  4  1  0
 12 20  1  0
 11 17  1  0
 18 23  2  0
  5 42  1  6
  3 43  1  1
  4 44  1  6
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
8.39794000867204

$$$$

          03140815512D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
   10.4327  -11.8340    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4308  -12.6598    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8541  -11.8271    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1423  -11.4204    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8576  -12.6591    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1437  -13.0659    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1413  -13.8878    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8515  -14.3045    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5664  -13.8898    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5677  -13.0656    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7785  -11.2933    0.0000 C   0  0  1  0  0  0           0  0  0
   13.6999  -11.8253    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6951  -12.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4105  -13.0537    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4056  -11.4087    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7785   -9.9771    0.0000 C   0  0  2  0  0  0           0  0  0
   11.9545   -9.9771    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5412  -10.6865    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5987   -9.9771    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4209   -9.9771    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1162  -11.8193    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1205  -12.6409    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5412   -9.2634    0.0000 N   0  0  3  0  0  0           0  0  0
   12.7785   -9.1550    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4056  -10.5866    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1165  -10.1793    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9557   -8.5498    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5460   -7.8382    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7210   -7.8350    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3074   -8.5495    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7187   -9.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2967   -7.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7273   -6.3615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3037   -5.6228    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4505   -5.6202    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0227   -6.3623    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4487   -7.0980    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7322   -4.8860    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4669   -5.3116    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9904   -4.4594    0.0000 F   0  0  0  0  0  0           0  0  0
   11.1661   -4.1526    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 22  1  0     0  0
 15 12  2  0     0  0
 15 21  1  0     0  0
 11 16  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 16 19  1  6     0  0
 19 20  3  0     0  0
 21 22  2  0     0  0
 17 23  1  0     0  0
 16 24  1  0     0  0
 15 25  1  0     0  0
 25 26  1  0     0  0
 23 27  1  0     0  0
  1  2  2  0     0  0
  2  6  1  0     0  0
  5  3  1  0     0  0
  3  4  2  0     0  0
 23 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  4  1  1  0     0  0
 29 32  1  0     0  0
  5  6  1  0     0  0
 32 33  2  0     0  0
  6  7  2  0     0  0
 33 34  1  0     0  0
  7  8  1  0     0  0
 34 35  2  0     0  0
  8  9  2  0     0  0
 35 36  1  0     0  0
  9 10  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
 10  5  2  0     0  0
 34 38  1  0     0  0
  3 11  1  0     0  0
 38 39  1  0     0  0
 11 12  1  6     0  0
 38 40  1  0     0  0
 12 13  1  0     0  0
 38 41  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.82390874094432

><pIC50 value against TTDS00242>
5.61439372640169

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -4.0741  -24.6439    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0753  -25.4699    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3615  -25.8821    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3633  -24.2317    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6492  -24.6403    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6503  -25.4673    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9385  -25.8797    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2209  -25.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9361  -24.2253    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2207  -24.6437    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5030  -24.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4994  -23.4048    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2195  -22.9885    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9343  -23.4013    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5085  -25.8828    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7888  -25.8812    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2150  -22.9948    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3658  -23.4080    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3599  -26.7058    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2085  -24.6482    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  4 18  1  0     0  0
  8 10  1  0     0  0
  3 19  1  0     0  0
  5  4  1  0     0  0
 11 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.17392519729917

><pIC50 value against TTDS00242>
6.10513034325475

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
   -2.0833    0.7833    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0708   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875    0.3833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3833   -0.4042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7583    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7500    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8000    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375    1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 27  1  0     0  0
  8 13  1  0     0  0
  9  5  2  0     0  0
  3 10  1  6     0  0
  4 11  1  6     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 24  1  0     0  0
 21 25  2  0     0  0
 22 19  2  0     0  0
 23 15  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 16  2  0     0  0
 27 33  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30 21  1  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
  4  2  1  0     0  0
 14 22  1  0     0  0
 23 20  2  0     0  0
 26 21  1  0     0  0
 12  8  1  0     0  0
 28 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.58502665202918

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   11.8933   -6.2240    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8921   -7.0502    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6058   -7.4623    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6041   -5.8118    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3184   -6.2204    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3172   -7.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0291   -7.4599    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7467   -7.0497    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0314   -5.8054    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7468   -6.2238    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4647   -5.8134    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4683   -4.9848    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7481   -4.5685    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0332   -4.9813    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1784   -7.4614    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1827   -4.5748    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6075   -8.2861    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1763   -6.2283    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7405   -7.8715    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
  8 10  1  0     0  0
  8 19  1  0     0  0
  5  4  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
6.47495519296316

$$$$

          11280715102D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.2917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 27  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 25  1  0     0  0
 20 11  1  0     0  0
 21 13  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 19  1  0     0  0
 27 30  1  0     0  0
 28 18  1  0     0  0
 29 17  1  0     0  0
 30 26  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  4  2  2  0     0  0
 22 17  1  0     0  0
 24 19  2  0     0  0
 23 18  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.32790214206428

><pIC50 value against TTDS00242>
7.49485002168009

$$$$

  CDK    9/16/09,9:52

 32 36  0  0  0  0  0  0  0  0999 V2000
    7.2407  -17.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396  -18.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9545  -18.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527  -17.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681  -17.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688  -18.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842  -18.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0994  -18.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946  -17.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786  -17.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742  -16.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065  -17.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5209  -17.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2324  -17.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278  -16.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5058  -15.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972  -16.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575  -15.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586  -15.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428  -14.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2295  -15.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365  -15.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530  -16.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123  -14.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004  -15.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833  -14.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714  -15.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778  -13.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154  -18.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248  -18.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334  -19.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6432  -18.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
 31 29  1  0  0  0  0 
 32 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
7.22184874961636

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.2042   -0.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8 21  1  0     0  0
  9  6  1  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13 14  2  0     0  0
 14  7  1  0     0  0
 15 18  2  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 11  2  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
  4  9  1  0     0  0
 19 15  1  0     0  0
 10 13  1  0     0  0
 31 32  2  0     0  0
 29 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
8.76955107862173

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
    0.0000   -1.4600    0.0000 C   0  0
    2.3700   -2.2300    0.0000 C   0  0
    2.3700   -0.6900    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -0.8900   -2.7200    0.0000 C   0  0
    3.5866   -3.1087    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
    3.5100    0.3100    0.0000 C   0  0
    8.6123   -9.2494    0.0000 N   0  0
   -2.3600   -2.2300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
    3.5455   -4.6033    0.0000 C   0  0
    4.9047   -2.3891    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
    6.1426   -4.6733    0.0000 C   0  0
    6.1830   -3.1738    0.0000 C   0  0
    4.8238   -5.3880    0.0000 C   0  0
   12.3879   -4.7084    0.0000 Cl  0  0
    7.4200   -5.4611    0.0000 O   0  0
    8.6549   -7.7491    0.0000 C   0  0
   -4.0949    2.6295    0.0000 O   0  0
    4.0839    2.6305    0.0000 O   0  0
    7.3774   -6.9613    0.0000 C   0  0
    9.8879  -10.0386    0.0000 C   0  0
    7.2910   -9.9596    0.0000 C   0  0
    7.2454  -11.4589    0.0000 C   0  0
    9.8422  -11.5379    0.0000 C   0  0
    8.5210  -12.2481    0.0000 C   0  0
  2  3  1  0
  1  4  1  0
  2  4  2  0
  1  5  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  5 10  1  0
  6 11  2  0
  3 12  1  0
  7 14  1  0
  8 14  1  0
  7 15  2  0
  9 16  1  0
  9 17  2  0
 12 18  2  0
 15 19  1  0
 10 20  2  0
 18 20  1  0
 11 21  1  0
 19 21  2  0
 17 23  1  0
 22 23  2  0
 16 24  2  0
 22 24  1  0
 22 26  1  0
 13 27  1  0
 19 28  1  0
 18 29  1  0
 26 30  1  0
 27 30  1  0
 13 31  1  0
 13 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
8.0433514207948

><pIC50 value against TTDS00242>
8.0433514207948

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 25  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 12  2  0     0  0
 12 24  1  0     0  0
 13 17  2  0     0  0
 14 11  1  0     0  0
 15 27  1  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22  9  1  0     0  0
 23 13  1  0     0  0
 24 10  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 14  2  0     0  0
 29 14  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  6  4  2  0     0  0
  8 26  1  0     0  0
 13 16  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.3767507096021

><pIC50 value against TTDS00242>
5.16304326294045

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -3.5921  -13.4598    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5932  -14.2860    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8795  -14.6983    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8813  -13.0477    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1669  -13.4562    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1681  -14.2835    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4561  -14.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7385  -14.2855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4538  -13.0413    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7383  -13.4596    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0205  -13.0492    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0169  -12.2207    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7370  -11.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4520  -12.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0260  -14.6990    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3070  -14.6973    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8778  -15.5221    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5903  -15.9354    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6976  -11.8106    0.0000 Br  0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8 10  1  0     0  0
 12 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.63078414258986

><pIC50 value against TTDS00242>
5.26280735729526

$$$$

  SciTegic10041218072D

 30 33  0  0  1  0            999 V2000
    9.8089   -5.0651    0.0000 C   0  0  2  0  0  0
    9.0810   -6.2999    0.0000 C   0  0  1  0  0  0
    6.9489   -2.5881    0.0000 S   0  0
    9.7994   -5.8872    0.0000 C   0  0  2  0  0  0
    8.3721   -5.8904    0.0000 C   0  0  1  0  0  0
    7.6594   -6.3031    0.0000 C   0  0
    9.0887   -4.6499    0.0000 C   0  0
    8.3702   -5.0626    0.0000 C   0  0  2  0  0  0
    7.6613   -7.1365    0.0000 C   0  0
    9.0828   -7.1334    0.0000 C   0  0
   10.5821   -6.1538    0.0000 C   0  0
    6.9392   -5.8936    0.0000 C   0  0
   10.5848   -4.8179    0.0000 C   0  0  2  0  0  0
    7.7710   -2.5862    0.0000 O   0  0
    6.1268   -2.5899    0.0000 O   0  0
    8.3758   -7.5460    0.0000 C   0  0
    6.9429   -7.5492    0.0000 C   0  0
   11.0659   -5.4905    0.0000 C   0  0
    6.9508   -3.4102    0.0000 O   0  0
    6.2397   -7.1397    0.0000 C   0  0
    6.9413   -1.7660    0.0000 C   0  0
    6.2379   -6.3176    0.0000 C   0  0
    9.7957   -4.2431    0.0000 C   0  0
    7.6557   -4.6417    0.0000 C   0  0
   10.8514   -4.0352    0.0000 O   0  0
    7.6539   -3.8197    0.0000 C   0  0
    5.5213   -7.5524    0.0000 O   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3 19  1  0
  4  1  1  0
  5  8  1  0
  6  5  1  0
  7  1  1  0
  8  7  1  0
  9  6  2  0
 10  2  1  0
 11  4  1  0
 12  6  1  0
 13  1  1  0
 14  3  2  0
 15  3  2  0
 16 10  1  0
 17  9  1  0
 18 13  1  0
 19 26  1  0
 20 22  1  0
 21  3  1  0
 22 12  2  0
  1 23  1  1
  8 24  1  1
 13 25  1  1
 26 24  1  0
 27 20  1  0
 11 18  1  0
  2  5  1  0
  9 16  1  0
 17 20  2  0
  5 28  1  6
  2 29  1  1
  4 30  1  6
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
8.22184874961636

$$$$

          11280715502D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   -0.1487    1.9949    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1487    1.1746    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5779    1.1746    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8445    0.7796    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2926    0.7796    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6413    2.2507    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8445    2.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5779    1.9949    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6413    0.9263    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1077    1.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8445   -0.0514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2926   -0.0514    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5779   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1487    2.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2926    1.5957    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9997    1.1746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9997   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7176    0.7796    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7176   -0.0514    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.4319   -0.4641    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6871    2.9420    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0070    2.0082    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0070    2.8334    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7217    3.2459    0.0000 C   0  0  0  0  0  0           0  0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
  1 14  1  1     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.08249449044745

><pIC50 value against TTDS00242>
6.23433144524099

$$$$

          01230816052D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -3.5248   -1.4615    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5261   -2.2888    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8134   -2.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8154   -1.0489    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0975   -1.4575    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0969   -2.2888    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3062   -2.5452    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8180   -1.8723    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3071   -1.2002    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0026   -1.8715    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4149   -2.5870    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2388   -2.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6515   -1.8718    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2343   -1.1556    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4117   -1.1593    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2409   -2.7001    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0533   -0.4158    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4999    0.2774    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1212    1.0111    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5672    1.7038    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3918    1.6640    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7684    0.9255    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3202    0.2358    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8395    2.3566    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6630    2.3153    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1107    3.0079    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9344    2.9666    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3859    3.6605    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2060    3.6214    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5860    2.8890    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1395    2.1945    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3131    2.2324    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4762   -1.8702    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8899   -2.5835    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8871   -1.1551    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  9 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 13 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  2 16  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.20065945054642

><pIC50 value against TTDS00242>
10.0409586076789

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   -0.1125    3.4375    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1083    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125    3.0208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6167    2.1875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7500    4.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750    3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625    4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  6     0  0
  3  9  1  6     0  0
 10 28  1  0     0  0
 11 15  2  0     0  0
 12  6  2  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 21  1  0     0  0
 27 29  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
  4  2  1  0     0  0
 12 22  1  0     0  0
 23 21  2  0     0  0
 16 11  1  0     0  0
 27 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.93930215964639

><pIC50 value against TTDS00242>
8.76955107862173

$$$$

  SciTegic03291108522D

 27 30  0  0  1  0            999 V2000
    0.3762   -1.6132    0.0000 Cl  0  0
   -0.7279    0.9479    0.0000 O   0  0
    1.0963   -1.1716    0.0000 O   0  0
    1.0963    1.7325    0.0000 O   0  0
    2.1513    1.7094    0.0000 O   0  0
    3.8013   -1.1485    0.0000 O   0  0
    1.3263    0.2804    0.0000 N   0  0
   -1.2128    0.2804    0.0000 N   0  0
    0.0567   -0.1321    0.0000 C   0  0  2  0  0  0
    0.0567    0.6929    0.0000 C   0  0  1  0  0  0
    0.8413   -0.3870    0.0000 C   0  0
    0.8413    0.9479    0.0000 C   0  0
   -0.7279   -0.3870    0.0000 C   0  0
    2.1513    0.2804    0.0000 C   0  0
   -0.9828   -1.1716    0.0000 C   0  0
    2.5638    0.9949    0.0000 C   0  0
    2.5638   -0.4340    0.0000 C   0  0
   -0.4308   -1.7847    0.0000 C   0  0
    3.3888   -0.4340    0.0000 C   0  0
   -1.7898   -1.3432    0.0000 C   0  0
    3.3888    0.9949    0.0000 C   0  0
    3.8013    0.2804    0.0000 C   0  0
   -0.6857   -2.5694    0.0000 C   0  0
   -2.0447   -2.1278    0.0000 C   0  0
   -1.4927   -2.7409    0.0000 C   0  0
    2.5638    2.4238    0.0000 C   0  0
    4.6263   -1.1485    0.0000 C   0  0
  1 18  1  0
  2  8  1  0
 10  2  1  6
  3 11  2  0
  4 12  2  0
  5 16  1  0
  5 26  1  0
  6 19  1  0
  6 27  1  0
  7 11  1  0
  7 12  1  0
  7 14  1  0
  8 13  2  0
  9 10  1  0
  9 11  1  0
  9 13  1  6
 10 12  1  0
 13 15  1  0
 14 16  1  0
 14 17  2  0
 15 18  1  0
 15 20  2  0
 16 21  2  0
 17 19  1  0
 18 23  2  0
 19 22  2  0
 20 24  1  0
 21 22  1  0
 23 25  1  0
 24 25  2  0
M  END

><pIC50 value against TTDS00250>
5.6037134539316

><pIC50 value against TTDS00242>
5.00944405224017

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.7293  -13.1159    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7281  -13.9426    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4425  -14.3553    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4407  -12.7034    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1555  -13.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1544  -13.9401    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8668  -14.3529    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5850  -13.9421    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8692  -12.6970    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5852  -13.1156    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3036  -12.7049    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3072  -11.8758    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5864  -11.4591    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8710  -11.8721    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0139  -14.3544    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0222  -11.4654    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4441  -15.1797    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5787  -14.7648    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8616  -15.1715    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1574  -11.4592    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
6.36151074304536

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
   11.1444   -6.2166    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8563   -5.8039    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5716   -6.2130    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5719   -7.0394    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3580   -7.2946    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8581   -7.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1458   -7.0431    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5322   -7.5926    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8652   -8.3461    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6846   -8.2621    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3576   -5.9574    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8418   -6.6239    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6591   -6.5370    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9932   -5.7843    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5040   -5.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6884   -5.2079    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8356   -4.3622    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2500   -7.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2005   -4.5425    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6667   -3.7917    0.0000 F   0  0  0  0  0  0           0  0  0
   12.5317   -5.0255    0.0000 F   0  0  0  0  0  0           0  0  0
   13.8508   -4.0417    0.0000 F   0  0  0  0  0  0           0  0  0
   15.0750   -7.3345    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4885   -6.6206    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3135   -6.6218    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 19 20  1  0     0  0
  7  8  1  0     0  0
 19 21  1  0     0  0
  8  9  1  0     0  0
 19 22  1  0     0  0
  9 10  2  0     0  0
 18 23  1  0     0  0
 10  6  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.09691001300806

><pIC50 value against TTDS00242>
6.75448733218585

$$$$

          11280714562D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.4083   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -6.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1833   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -6.3625    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1292   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 13  1  0     0  0
 11  6  1  0     0  0
 12 25  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  6  2  0     0  0
 16 14  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 20  2  0     0  0
 20  9  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 21  1  0     0  0
 25 27  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 12  1  0     0  0
 29 12  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  3  4  1  0     0  0
 21 23  1  0     0  0
 19  8  1  0     0  0
 16 10  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.0750   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    1.6083    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0000    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8 11  3  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11 19  1  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15 13  2  0     0  0
 16  6  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
  4  5  1  0     0  0
 12 15  1  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
5.97633608180221

$$$$

          11280714512D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
  6  4  1  0     0  0
 10 13  1  0     0  0
 15 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
7.31875876262441

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.3625   -1.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6417   -1.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    3.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -0.1875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6542    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417    2.2875    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
    3.2375    4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 27  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  8  2  0     0  0
 18 22  2  0     0  0
 19  2  1  0     0  0
 20 23  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 26  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
 18 21  1  0     0  0
  3  4  2  0     0  0
 20 24  1  0     0  0
 16 17  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.40230481407449

><pIC50 value against TTDS00242>
8.509

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.4875   -4.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0542   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2042   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  3  1  0     0  0
  9 22  1  0     0  0
 10  2  2  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 13  5  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26  9  1  0     0  0
 27 12  2  0     0  0
 28 12  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  4  5  1  0     0  0
 20 18  2  0     0  0
 17 16  2  0     0  0
 32 33  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.64781748188864

><pIC50 value against TTDS00242>
6.25026368443094

$$$$

          11290712382D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    6.6491    0.8756    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6480    0.0484    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3624   -0.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3607    1.2884    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0754    0.8790    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0741    0.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7905   -0.3689    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5130    0.0439    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5144    0.8766    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7933    1.2965    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7880   -1.1940    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3621   -1.1894    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9345    1.2878    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3583    2.1133    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2299    1.2872    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9424    0.8709    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6574    1.2808    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6601    2.1067    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    2.5209    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2296    2.1087    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3751    2.5182    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0716    2.5278    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0694    3.3528    0.0000 C   0  0  0  0  0  0           0  0  0
  7 11  2  0     0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.53760200210104

><pIC50 value against TTDS00242>
6.80966830182971

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.9625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  2  1  0     0  0
  5  6  3  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 18  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
  8  4  2  0     0  0
 11 16  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
6.97881070093006

$$$$

  SciTegic12111210002D

 19 20  0  0  0  0            999 V2000
   -1.1458   -0.5000    0.0000 C   0  0
    0.8917   -0.4750    0.0000 C   0  0
   -0.1000   -1.0542    0.0000 S   0  0
   -2.1375   -1.0875    0.0000 C   0  0
    1.8792   -1.0375    0.0000 C   0  0
   -3.1333   -0.5250    0.0000 C   0  0
    2.8792   -0.4500    0.0000 C   0  0
    0.8917    0.6333    0.0000 C   0  0
   -1.1458    0.6458    0.0000 C   0  0
   -3.1333    0.6208    0.0000 C   0  0
    2.8917    0.6833    0.0000 C   0  0
    1.8542    1.2583    0.0000 C   0  0
   -2.1375    1.2083    0.0000 C   0  0
   -4.1250   -1.1375    0.0000 Cl  0  0
    3.8750   -1.0042    0.0000 Cl  0  0
    1.8792   -2.1542    0.0000 O   0  0
   -2.1625   -2.2542    0.0000 O   0  0
   -2.1375    2.3500    0.0000 Cl  0  0
    1.8542    2.3625    0.0000 Cl  0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  2  2  0
  6  4  2  0
  7  5  1  0
  8  2  1  0
  9  1  2  0
 10 13  2  0
 11 12  1  0
 12  8  2  0
 13  9  1  0
 14  6  1  0
 15  7  1  0
 16  5  1  0
 17  4  1  0
 18 13  1  0
 19 12  1  0
  6 10  1  0
  7 11  2  0
M  END

><pIC50 value against TTDS00250>
5.08899428766965

><pIC50 value against TTDS00242>
5.40440678922252

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
    3.3909  -24.2869    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1030  -23.8739    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8184  -24.2836    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8231  -25.1102    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6108  -25.3614    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6032  -24.0237    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0902  -24.6894    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9057  -24.6012    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2407  -23.8481    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7537  -23.1823    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9319  -23.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4963  -25.4008    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0799  -26.1138    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2536  -26.1065    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8372  -26.8188    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2466  -27.5368    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0766  -27.5382    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4891  -26.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0879  -22.4273    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4435  -22.6039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7762  -21.8509    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2887  -21.1855    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4670  -21.2752    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1354  -22.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250  -22.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9778  -20.6101    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3092  -19.8539    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8200  -19.1887    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9993  -19.2799    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5125  -18.6139    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6953  -18.7026    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3598  -19.4574    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8480  -20.1246    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6717  -20.0367    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1047  -25.5279    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3901  -25.1179    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -25.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1162  -26.4226    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9354  -26.3343    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  1 36  2  0     0  0
 10 19  2  0     0  0
 35  4  2  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
  6 11  2  0     0  0
 21 22  1  0     0  0
  7  8  1  0     0  0
 22 23  2  0     0  0
  8  9  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 11  1  0     0  0
 23 26  1  0     0  0
  4  5  1  0     0  0
 26 27  1  0     0  0
  7 12  1  0     0  0
 27 28  1  0     0  0
  5  7  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
  6  3  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 35 36  1  0     0  0
  3  2  2  0     0  0
 15 16  2  0     0  0
  2  1  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.88605664769316

><pIC50 value against TTDS00242>
6.95860731484177

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.9792   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5500   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -5.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2542   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -4.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7333   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -6.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3083   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  9  2  0     0  0
 11 31  1  0     0  0
 12 33  1  0     0  0
 13  6  1  0     0  0
 14 12  2  0     0  0
 15 18  2  0     0  0
 16  9  1  0     0  0
 17 22  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 35  1  0     0  0
 21 25  1  0     0  0
 22 26  2  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 13  1  0     0  0
 28 17  1  0     0  0
 29  8  1  0     0  0
 30 29  1  0     0  0
 31 24  1  0     0  0
 32 23  1  0     0  0
 33 30  1  0     0  0
 34  8  1  0     0  0
 35 27  1  0     0  0
  6  4  2  0     0  0
 32 11  1  0     0  0
 15 10  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
6.90308998699194

$$$$

          11280715462D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
 12  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          01230816052D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   12.1075  -13.4977    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1062  -14.3254    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8192  -14.7382    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8172  -13.0849    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5354  -13.4938    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5364  -14.3211    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2523  -14.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9677  -14.3168    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9626  -13.4863    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2461  -13.0791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6721  -13.0691    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3895  -13.4787    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1008  -13.0623    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0959  -12.2365    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3738  -11.8287    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6654  -12.2475    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3912  -14.7368    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2414  -12.2541    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5247  -11.8457    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5223  -11.0218    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8063  -10.6134    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0932  -11.0299    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1005  -11.8592    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8171  -12.2639    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3759  -10.6225    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6643  -11.0399    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9470  -10.6324    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2354  -11.0499    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5211  -10.6461    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8188  -11.0601    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8174  -11.8855    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5302  -12.2951    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2445  -11.8796    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8072  -11.8184    0.0000 S   0  0  3  0  0  0           0  0  0
   18.2263  -12.5290    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3887  -11.1075    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5184  -11.4004    0.0000 C   0  0  3  0  0  0           0  0  0
   19.2361  -11.8074    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5120  -10.5754    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  1  0     0  0
  9 11  1  0     0  0
 34 35  2  0     0  0
  7  8  2  0     0  0
 34 36  2  0     0  0
  2 17  1  0     0  0
 34 37  1  0     0  0
  5  4  2  0     0  0
 37 38  1  0     0  0
 10 18  1  0     0  0
 37 39  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.66354026615147

><pIC50 value against TTDS00242>
9.13667713987954

$$$$

          11280715462D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    0.5292   -0.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7042    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4625    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5292   -2.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8667   -2.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542    0.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5000    0.0208    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8542    1.1958    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1042    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    3.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0208   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 27  1  0     0  0
 25 28  2  0     0  0
 26 20  1  0     0  0
 27 21  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
  4  7  1  0     0  0
  6  9  2  0     0  0
 29 25  1  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.31875876262441

><pIC50 value against TTDS00242>
7.58502665202918

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.2458    0.4250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2375   -1.2417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5208    0.0083    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9583    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3875    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.3000    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.9000    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917    2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  4  8  1  6     0  0
  9  7  2  0     0  0
 10  5  2  0     0  0
 11  9  1  0     0  0
 12 23  1  0     0  0
 13 17  1  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 14  2  0     0  0
 21 18  2  0     0  0
 22 13  1  0     0  0
 23 27  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26  8  2  0     0  0
 27 22  1  0     0  0
 28 12  1  0     0  0
 29 12  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  3  2  1  0     0  0
 21 16  1  0     0  0
 20 31  1  0     0  0
 11 13  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.79317412396815

><pIC50 value against TTDS00242>
8.39794000867204

$$$$

          11280715542D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -4.5729   -0.4345    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8207   -0.1013    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1555   -0.5795    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2399   -1.4014    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4858   -1.7385    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9917   -1.7454    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6598   -1.2566    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0751   -2.5256    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2506   -2.5288    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3459   -0.4070    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9316   -1.1231    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1098   -1.1217    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7008   -0.4093    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1172    0.3053    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9407    0.2997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7061    1.0230    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5198   -1.8345    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3116   -2.5456    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3519    1.0175    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7631    1.7309    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6407    1.4272    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.0678    0.6007    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6975   -1.8340    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2868   -1.1217    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5355   -1.1212    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3281   -1.7403    0.0000 N   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
 10  3  1  0     0  0
  6  7  2  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  6     0  0
  5 18  2  0     0  0
 15 19  1  0     0  0
 19 20  1  0     0  0
 19 21  1  0     0  0
 19 22  1  0     0  0
 17 23  1  0     0  0
  1  7  1  0     0  0
 23 24  1  0     0  0
  6  4  1  0     0  0
 24 25  1  0     0  0
  3  2  1  0     0  0
  7 26  1  0     0  0
 26  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  2  28  29
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

  CDK    12/20/10,15:21

 38 42  0  0  0  0  0  0  0  0999 V2000
   10.6613   -4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -5.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3757   -5.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   -5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0860   -4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740   -4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458   -4.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307   -4.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2309   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   -5.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -5.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822   -6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -7.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167   -6.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8048   -5.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8061   -6.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5194   -5.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -8.0453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748   -7.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -8.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1431   -7.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390   -7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -7.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448   -8.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1846   -6.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9040   -7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149   -6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6080   -6.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1759   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3189   -5.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3387   -8.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6146   -8.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9127   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -8.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -9.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 22  1  0  0  0  0 
 21 19  1  0  0  0  0 
 20 17  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  1  7  1  0  0  0  0 
 10 15  1  0  0  0  0 
 27 28  2  0  0  0  0 
 11 12  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 13  1  0  0  0  0 
 29 30  2  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 20 27  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 33  1  0  0  0  0 
  4 16  1  0  0  0  0 
 25 34  1  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  2  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 16 18  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.98296666070122

><pIC50 value against TTDS00242>
7.08618614761628

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   10.8554   -4.9446    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6076   -4.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2727   -5.0896    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1884   -5.9115    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9425   -6.2486    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4366   -6.2555    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7686   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3531   -7.0356    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1776   -7.0388    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0823   -4.9171    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4966   -5.6332    0.0000 C   0  0  1  0  0  0           0  0  0
   14.3184   -5.6317    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7273   -4.9194    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3108   -4.2049    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4875   -4.2104    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7220   -3.4871    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8316   -6.3839    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6580   -7.7062    0.0000 F   0  0  0  0  0  0           0  0  0
   13.0728   -3.5003    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6544   -2.7823    0.0000 F   0  0  0  0  0  0           0  0  0
   12.3625   -3.9146    0.0000 F   0  0  0  0  0  0           0  0  0
   13.7875   -3.0936    0.0000 F   0  0  0  0  0  0           0  0  0
   13.3488   -7.0495    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1002   -6.2503    0.0000 N   0  0  0  0  0  0           0  0  0
  5 11  1  0     0  0
 10  3  1  0     0  0
  6  7  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  6     0  0
  9 18  1  0     0  0
  1  7  2  0     0  0
 15 19  1  0     0  0
  6  4  2  0     0  0
 19 20  1  0     0  0
  3  2  2  0     0  0
 19 21  1  0     0  0
  2  1  1  0     0  0
 19 22  1  0     0  0
  3  4  1  0     0  0
 17 23  1  0     0  0
  4  5  1  0     0  0
  7 24  1  0     0  0
 24  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  24
M  SBL   1  2  26  27
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
9.69897000433602

><pIC50 value against TTDS00242>
8.08092190762393

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    7.7270   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7258   -7.2936    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4403   -7.7061    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4385   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0129   -6.0547    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1533   -6.4631    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1521   -7.2956    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8686   -7.7106    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5908   -7.2977    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8710   -6.0456    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5883   -6.4651    0.0000 C   0  0  2  0  0  0           0  0  0
   11.2090   -5.9126    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8753   -5.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0484   -5.2337    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3046   -7.7103    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3021   -8.5332    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0150   -8.9457    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7303   -8.5339    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7282   -7.7051    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0146   -7.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4446   -8.9456    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4400   -8.5306    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7257   -8.9426    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7255   -9.7671    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0113  -10.1791    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1525   -5.6297    0.0000 H   0  0  0  0  0  0           0  0  0
   11.2971   -6.8749    0.0000 H   0  0  0  0  0  0           0  0  0
   10.5850   -8.1199    0.0000 H   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
  3  7  2  0     0  0
  9 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
  6  4  2  0     0  0
 16 17  1  0     0  0
  6 10  1  0     0  0
 17 18  2  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 11  1  0     0  0
 18 21  1  0     0  0
 10 11  1  0     0  0
  3 22  1  0     0  0
  4  1  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  1  5  1  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 10 26  1  1     0  0
  2  3  1  0     0  0
 11 27  1  1     0  0
 11 12  1  0     0  0
  9 28  1  1     0  0
M  END

><pIC50 value against TTDS00250>
9.12784372725171

><pIC50 value against TTDS00242>
7.5654310959658

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.0708    0.1250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0708   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.2875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3500   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7833   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21 14  2  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 16  1  0     0  0
 27 24  1  0     0  0
 28 18  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
  4  2  1  0     0  0
 19 11  1  0     0  0
 18 22  1  0     0  0
 23 17  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.10127481841051

><pIC50 value against TTDS00242>
7.38615817812393

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -0.9445   -2.2761    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9445   -3.0963    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3734   -3.0963    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6400   -3.4912    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0879   -3.4912    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1546   -2.0204    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6400   -1.8591    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3734   -2.2761    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1546   -3.3446    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3116   -2.6899    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6400   -4.3221    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0879   -4.3221    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3734   -4.7358    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9445   -1.4307    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0879   -2.6752    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7949   -3.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7949   -4.7358    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5126   -3.4912    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5126   -4.3221    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.2270   -4.7347    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1090   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8045   -2.2608    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5192   -2.6728    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
6.46344155742847

$$$$

          11280714462D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    7.3917   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2667   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9 19  1  0     0  0
 10 12  1  0     0  0
 11 15  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 13 10  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.49485002168009

><pIC50 value against TTDS00242>
5.49485002168009

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -2.8062  -18.0544    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0948  -17.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3803  -18.0509    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3802  -18.8767    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5947  -19.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5949  -17.7957    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1106  -18.4690    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7100  -18.3866    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0528  -17.6321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5684  -16.9588    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2585  -17.0401    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9082  -16.2073    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0931  -19.2940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8047  -18.8804    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2957  -19.1787    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1193  -19.8913    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9443  -19.8841    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3592  -20.5960    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9494  -21.3128    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1203  -21.3132    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2908  -20.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7411  -16.3714    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5192  -19.2923    0.0000 O   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  4  5  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  7 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
  2  1  2  0     0  0
 16 17  2  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  1 14  1  0     0  0
 18 19  2  0     0  0
 13  4  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  6 11  2  0     0  0
 11 22  1  0     0  0
  7  8  1  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.29242982390206

><pIC50 value against TTDS00242>
7.85387196432176

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
   -1.3184  -18.0614    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3184  -18.8809    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7463  -18.8809    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0135  -19.2756    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4602  -19.2756    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5292  -17.8059    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0135  -17.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5292  -19.1290    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0633  -18.4749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0135  -20.1057    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4602  -20.1057    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7463  -20.5192    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3184  -17.2166    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4602  -18.4602    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1667  -18.8809    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1667  -20.5192    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8838  -19.2756    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8838  -20.1057    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.5976  -20.5181    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4836  -17.1152    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7463  -18.0480    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1741  -18.0480    0.0000 O   0  0  0  0  0  0           0  0  0
  1 13  1  1     0  0
  4  2  1  0     0  0
  2  8  1  0     0  0
  3 21  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 14  1  1     0  0
  5 15  1  0     0  0
  6  9  1  0     0  0
 21  7  1  0     0  0
  9  8  1  0     0  0
 12 10  1  0     0  0
 16 11  1  0     0  0
 12 11  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 18 17  1  0     0  0
 18 19  1  1     0  0
  2  1  1  0     0  0
  6 20  1  1     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
 14 22  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.10790539730952

><pIC50 value against TTDS00242>
6.07365755337434

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
   -0.8625    3.7458    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8583    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375    3.3333    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1333    2.4958    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5833    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.8583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5750    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2958    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    3.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    3.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250    3.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8 23  1  0     0  0
  9  5  2  0     0  0
  4 10  1  6     0  0
  3 11  1  6     0  0
 12 17  1  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17 19  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
 31  8  1  0     0  0
  4  2  1  0     0  0
 15 26  1  0     0  0
 25 28  1  0     0  0
 16 12  2  0     0  0
 24  8  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
9

$$$$

          11280715102D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.1750    0.6583    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1667   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917    0.2375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8917   -0.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    0.6458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6042   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -1.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  4  9  1  6     0  0
 10 20  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
  2  4  1  0     0  0
 16 11  1  0     0  0
 15 18  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.36653154442041

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
   -3.1906   -7.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4748   -6.6532    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7598   -7.0647    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7555   -7.8908    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9695   -8.1397    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9764   -6.8040    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4868   -7.4724    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3331   -7.3860    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6693   -6.6283    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1834   -5.9560    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6424   -6.0454    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5172   -5.2043    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4733   -8.3099    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1950   -7.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8044   -8.4511    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4663   -9.2077    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6430   -9.1174    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0812   -8.1299    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4504   -8.8123    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0449   -9.4736    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4140  -10.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1328   -5.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8806   -4.5970    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5507   -4.1163    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2129   -4.6028    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9572   -5.3856    0.0000 C   0  0  0  0  0  0           0  0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 18 19  1  0     0  0
  1 14  2  0     0  0
 19 20  1  0     0  0
 13  4  2  0     0  0
 20 21  1  0     0  0
  3  2  2  0     0  0
 11 22  1  0     0  0
 22 23  1  0     0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.18708664335714

><pIC50 value against TTDS00242>
6.06048074738138

$$$$

          02060813472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.0014  -17.3648    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0026  -18.1916    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7118  -18.6043    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7100  -16.9522    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250  -17.3611    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4299  -18.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2213  -18.4438    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7055  -17.7689    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2130  -17.1002    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5988  -16.3772    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4241  -16.3515    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8128  -15.6252    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3772  -14.9240    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5490  -14.9538    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1641  -15.6805    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4806  -19.2264    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9325  -19.8423    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1918  -20.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7650  -14.1964    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5300  -17.7638    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  9 10  1  0     0  0
  5  4  2  0     0  0
  7 16  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 13 19  1  0     0  0
  9  5  1  0     0  0
  8 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
6.56863623584101

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.0808  -22.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796  -23.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945  -24.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7927  -22.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5079  -22.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5128  -23.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3003  -23.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7821  -23.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2918  -22.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6995  -21.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256  -21.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9335  -21.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5167  -20.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6874  -20.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2832  -21.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3650  -24.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416  -22.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5327  -23.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489  -23.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9238  -19.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

  SciTegic10041218082D

 31 34  0  0  1  0            999 V2000
    9.8104   -5.0647    0.0000 C   0  0  1  0  0  0
    9.8008   -5.8947    0.0000 C   0  0  2  0  0  0
    9.0854   -6.3111    0.0000 C   0  0  1  0  0  0
    8.3625   -5.8862    0.0000 C   0  0  1  0  0  0
    7.6529   -6.3140    0.0000 C   0  0
    7.6546   -7.1326    0.0000 C   0  0
   10.6001   -4.8073    0.0000 C   0  0  2  0  0  0
    9.0820   -4.6399    0.0000 C   0  0
    8.3609   -5.0619    0.0000 C   0  0
   10.5971   -6.1546    0.0000 C   0  0
    9.0871   -7.1297    0.0000 C   0  0
    6.9358   -5.9062    0.0000 C   0  0
   13.8773   -6.1991    0.0000 C   0  0
    8.3659   -7.5518    0.0000 C   0  0
   11.0790   -5.4828    0.0000 C   0  0
    6.9391   -7.5433    0.0000 C   0  0
   14.2851   -5.4820    0.0000 O   0  0
   13.0587   -6.2007    0.0000 N   0  0
    6.2391   -7.1355    0.0000 C   0  0
    6.2374   -6.3169    0.0000 C   0  0
   10.8543   -4.0223    0.0000 O   0  0
    9.7975   -4.2462    0.0000 C   0  0
   13.8972   -7.6145    0.0000 I   0  0
    5.5237   -7.5462    0.0000 O   0  0
   14.2993   -6.9088    0.0000 C   0  0
   11.4187   -4.8057    0.0000 C   0  0
   12.6480   -5.5024    0.0000 C   0  0
   11.8294   -5.5040    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  2  1  0
  4  9  1  0
  5  4  1  0
  6  5  2  0
  7  1  1  0
  8  1  1  0
  9  8  1  0
 10  2  1  0
 11  3  1  0
 12  5  1  0
 13 18  1  0
 14 11  1  0
 15  7  1  0
 16  6  1  0
 17 13  2  0
 18 27  1  0
 19 20  1  0
 20 12  2  0
 21  7  1  0
  1 22  1  1
 23 25  1  0
 24 19  1  0
 25 13  1  0
  7 26  1  6
 27 28  1  0
 28 26  1  0
 10 15  1  0
  3  4  1  0
  6 14  1  0
 16 19  2  0
  4 29  1  6
  3 30  1  1
  2 31  1  6
M  END

><pIC50 value against TTDS00250>
7.74472749489669

><pIC50 value against TTDS00242>
7.74472749489669

$$$$

          11280715432D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.5917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.6292    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    2.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    1.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    3.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    3.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    6.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6583   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 23  1  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21  6  2  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 10  1  0     0  0
 27 10  2  0     0  0
 28 13  2  0     0  0
 29 13  1  0     0  0
 30 31  1  0     0  0
 31 12  2  0     0  0
 32 34  1  0     0  0
 33 37  2  0     0  0
 34 29  2  0     0  0
 35 28  1  0     0  0
 36 26  2  0     0  0
 37 27  1  0     0  0
 38 32  1  0     0  0
 39 30  1  0     0  0
 40 33  1  0     0  0
  4  3  1  0     0  0
 15 22  2  0     0  0
 30 11  2  0     0  0
 33 36  1  0     0  0
  8 16  1  0     0  0
 32 35  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39577394691553

><pIC50 value against TTDS00242>
9.10790539730952

$$$$

  SciTegic03291108522D

 29 32  0  0  1  0            999 V2000
    5.0243    0.5353    0.0000 S   0  0
    1.9920   -0.1791    0.0000 O   0  0
    3.7144   -1.5610    0.0000 O   0  0
   -2.9003   -0.8658    0.0000 O   0  5
   -2.6032    0.5319    0.0000 O   0  0
    3.7144   -0.1321    0.0000 N   0  0
   -0.2137   -0.2847    0.0000 N   0  0
   -0.3853   -1.0917    0.0000 N   0  0
   -2.3483   -0.2527    0.0000 N   0  3
    4.5145   -2.3688    0.0000 N   0  0
    5.8090   -0.5446    0.0000 C   0  0
    5.0243   -0.7995    0.0000 C   0  0
    4.5394   -0.1321    0.0000 C   0  0
    5.8090    0.2804    0.0000 C   0  0
    3.3019   -0.8466    0.0000 C   0  0
    2.4769   -0.8466    0.0000 C   0  0
    6.5234   -0.9571    0.0000 C   0  0
    6.5234    0.6929    0.0000 C   0  0
    1.2074   -0.4341    0.0000 C   0  0
    7.2379    0.2804    0.0000 C   0  0
    4.7694   -1.5842    0.0000 C   0  0
    7.2379   -0.5446    0.0000 C   0  0
    1.9920   -1.5140    0.0000 C   0  0
    0.5399    0.0509    0.0000 C   0  0
    1.2074   -1.2591    0.0000 C   0  0
   -1.5413   -0.4242    0.0000 C   0  0
   -0.9282    0.1278    0.0000 C   0  0
   -1.2057   -1.1779    0.0000 C   0  0
    7.9524    0.6929    0.0000 C   0  0
  1 13  1  0
  1 14  1  0
  2 16  1  0
  2 19  1  0
  3 15  2  0
  4  9  1  0
  5  9  2  0
  6 13  1  0
  6 15  1  0
  7  8  1  0
  7 24  1  0
  7 27  1  0
  8 28  2  0
  9 26  1  0
 10 21  3  0
 11 12  1  0
 11 14  2  0
 11 17  1  0
 12 13  2  0
 12 21  1  0
 14 18  1  0
 15 16  1  0
 16 23  2  0
 17 22  1  0
 18 20  1  0
 19 24  1  0
 19 25  2  0
 20 22  1  0
 20 29  1  0
 23 25  1  0
 26 27  2  0
 26 28  1  0
M  CHG  2   4  -1   9   1
M  END

><pIC50 value against TTDS00250>
5.63375079531962

><pIC50 value against TTDS00242>
5.07856637309888

$$$$

  CDK    9/16/09,9:42

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.3717   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -4.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -3.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -4.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.59516628338006

><pIC50 value against TTDS00242>
5.52287874528034

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    7.4270   -5.0810    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4258   -5.9060    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1385   -6.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1367   -4.6694    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -5.0774    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8534   -5.9080    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5705   -6.3181    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2889   -5.9021    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5638   -4.6568    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2874   -5.0709    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2793   -3.4064    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5566   -3.8255    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0030   -3.8206    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0029   -4.6513    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7212   -5.0649    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4400   -4.6489    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4360   -3.8150    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7171   -3.4052    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1462   -3.4001    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0019   -6.3123    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9999   -7.1345    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7120   -7.5445    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4247   -7.1321    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4209   -6.3053    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7080   -5.8988    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1384   -7.5414    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8496   -7.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5631   -7.5372    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2743   -7.1239    0.0000 N   0  0  3  0  0  0           0  0  0
   15.9839   -7.5357    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6929   -7.1259    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6948   -6.3029    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9814   -5.8915    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2661   -6.3030    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7131   -6.3167    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  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 10  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
  8 20  1  0     0  0
  5  4  2  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 14  1  0     0  0
 23 26  1  0     0  0
 13 11  1  0     0  0
 26 27  1  0     0  0
 11 12  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  9  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
  2 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
7.92081875395237

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   10.7702  -20.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7690  -20.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4840  -21.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822  -19.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980  -20.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2024  -20.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907  -21.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736  -20.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9837  -19.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948  -20.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9443  -20.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5236  -19.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7007  -19.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5348  -21.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7114  -21.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0543  -21.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9298  -19.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7694  -20.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 11 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.97881070093006

><pIC50 value against TTDS00242>
5.61798295742513

$$$$

          11280715132D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    3.2167   -2.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4917   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9375   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    2.3583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7792   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4917    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4917    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    3.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 14  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13 26  1  0     0  0
 14  7  1  0     0  0
 15  6  2  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 23  1  0     0  0
 22  3  1  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 28  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 13  1  0     0  0
 30 13  1  0     0  0
 31  8  1  0     0  0
 32 22  2  0     0  0
 33 32  1  0     0  0
 34 18  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 31  2  0     0  0
 38 37  1  0     0  0
 18 33  2  0     0  0
  5  6  1  0     0  0
 38 34  2  0     0  0
 24 21  2  0     0  0
 20 19  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.67162039656126

><pIC50 value against TTDS00242>
8.2518119729938

$$$$

          11280715542D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
    2.1890   -0.4720    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9038   -0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6179   -0.4689    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6222   -1.2939    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4071   -1.5424    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4002   -0.2085    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8892   -0.8760    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7080   -0.7859    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0437   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5585    0.6384    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7338    0.5492    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8918    1.3891    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9054   -1.7124    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1846   -1.2988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5760   -1.8534    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9136   -2.6090    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7358   -2.5188    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2942   -1.5326    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9256   -2.2141    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3305   -2.8707    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9619   -3.5522    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2441    1.2142    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  6     0  0
 18 19  1  0     0  0
  1 14  1  0     0  0
 19 20  1  0     0  0
 13  4  1  0     0  0
 20 21  1  0     0  0
  3  2  1  0     0  0
 11 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.25963731050576

><pIC50 value against TTDS00242>
6.28483264215154

$$$$

          11280715532D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    5.9150  -20.4933    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9138  -21.3189    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250  -21.7308    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6230  -20.0815    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3395  -20.4893    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3401  -21.3143    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1249  -21.5687    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1240  -20.2339    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6083  -20.9066    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4283  -20.8241    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7707  -20.0698    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2865  -19.3972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4599  -19.4786    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6252  -18.6471    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2004  -21.7294    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0121  -21.6135    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9782  -18.8114    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.5973  -22.3244    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0056  -23.0391    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.35654732351381

><pIC50 value against TTDS00242>
7.10237290870956

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -1.2964    1.4973    0.0000 C   0  0  2  0  0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0  2  0  0  0
   -1.2964   -1.4973    0.0000 O   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
   -1.2919    2.9980    0.0000 C   0  0
   -3.8808   10.5036    0.0000 N   0  0
   -3.9086    1.5029    0.0000 C   0  0
   -2.5891    3.7515    0.0000 C   0  0
    0.0089    3.7449    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -1.2837    7.4991    0.0000 S   0  0
   -1.2844    5.9982    0.0000 C   0  0
    0.0127    5.2449    0.0000 C   0  0
   -2.5853    5.2515    0.0000 C   0  0
    6.3926    5.3979    0.0000 Cl  0  0
   -2.5826    8.2509    0.0000 C   0  0
   -2.5818    9.7518    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
   -4.0200   11.9843    0.0000 C   0  0
   -5.2316    9.8813    0.0000 C   0  0
   -5.2125    0.7617    0.0000 C   0  0
   -3.8985    3.0029    0.0000 C   0  0
   -6.2363   10.9951    0.0000 C   0  0
   -5.4875   12.2948    0.0000 C   0  0
   -5.1925    3.7616    0.0000 C   0  0
   -6.5065    1.5203    0.0000 C   0  0
   -6.4965    3.0203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  2  0
  2  8  2  0
  1  9  1  6
  4 11  1  6
  9 12  2  0
  9 13  1  0
  7 14  1  0
  8 15  1  0
 14 15  2  0
 16 17  1  0
 13 18  2  0
 17 18  1  0
 12 19  1  0
 17 19  2  0
 16 21  1  0
 10 22  1  0
 21 22  1  0
 14 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  2  0
 25 28  1  0
 24 29  1  0
 28 29  1  0
 27 30  1  0
 26 31  2  0
 30 32  2  0
 31 32  1  0
M  END

><pIC50 value against TTDS00250>
8.18708664335714

><pIC50 value against TTDS00242>
8.18708664335714

$$$$

          11280715582D 1   1.00000     0.00000     0

 73 74  0     1  0            999 V2000
    8.5417   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8750   -6.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7042   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0667   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5792   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5125   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6500   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2125   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3625   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4250   -4.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    9.2792   -2.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3042   -2.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1500   -4.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9292   -4.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2792   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5000   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -5.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792    0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3417   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -7.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -7.1750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2208   -3.5875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9333   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1292   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -7.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -7.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375    0.3958    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5042   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4 16  1  0     0  0
  5 20  1  0     0  0
  6 23  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 22  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 24  1  0     0  0
 13  9  1  0     0  0
 14 25  1  0     0  0
 15  2  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 21  1  0     0  0
 19  5  1  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22  7  1  0     0  0
 23 13  1  0     0  0
 24  8  1  0     0  0
 25 54  1  1     0  0
 26 18  1  0     0  0
 27 15  1  0     0  0
 28  5  2  0     0  0
 29  7  2  0     0  0
 30 11  2  0     0  0
 31 10  2  0     0  0
 32 13  2  0     0  0
 33 14  2  0     0  0
 34 12  2  0     0  0
 16 35  1  6     0  0
 36 18  2  0     0  0
 37 15  2  0     0  0
 17 38  1  6     0  0
  2 39  1  1     0  0
 19 40  1  1     0  0
 41 19  1  0     0  0
 42 35  1  0     0  0
 43 57  1  0     0  0
 44 59  1  0     0  0
 45 56  1  0     0  0
 46 58  1  0     0  0
 39 47  1  1     0  0
 40 48  1  1     0  0
 49 27  1  0     0  0
 23 50  1  1     0  0
 24 51  1  6     0  0
 22 52  1  6     0  0
 53 38  1  0     0  0
 54 70  1  0     0  0
 26 55  1  6     0  0
 56 65  1  0     0  0
 57 64  1  0     0  0
 58 67  1  0     0  0
 59 66  1  0     0  0
 60 39  1  0     0  0
 61 40  1  0     0  0
 62 42  2  0     0  0
 63 42  1  0     0  0
 64 52  1  0     0  0
 65 50  1  0     0  0
 66 51  1  0     0  0
 67 55  1  0     0  0
 68 53  1  0     0  0
 69 53  1  0     0  0
 70 49  1  0     0  0
 71 62  1  0     0  0
 72 63  2  0     0  0
 73 72  1  0     0  0
 12  4  1  0     0  0
 73 71  2  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714522D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    2.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    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  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  4  9  1  1     0  0
  5 10  1  1     0  0
 11 28  1  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 24  2  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  6  3  1  0     0  0
 22 19  2  0     0  0
 14  8  1  0     0  0
 20 23  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.26280735729526

><pIC50 value against TTDS00242>
7.85387196432176

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
   12.0956   -6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -7.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8089   -7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8071   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5221   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5268   -7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3139   -7.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7955   -6.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3054   -5.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7130   -5.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5386   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9463   -4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5297   -3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7010   -3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2969   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -7.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9544   -5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789   -5.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1948   -6.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9366   -3.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.41680122603138

><pIC50 value against TTDS00242>
5.62160209905186

$$$$

          11280715332D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    4.0125   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -6.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2917   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -5.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0167   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7417   -7.1167    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4417   -5.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1542   -6.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3042   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 17  1  0     0  0
 11 33  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 18 24  1  0     0  0
 19 21  2  0     0  0
 20 21  1  0     0  0
 21 37  1  0     0  0
 22 36  1  0     0  0
 23 27  1  0     0  0
 24 28  2  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
 30 18  1  0     0  0
 31  9  1  0     0  0
 32 31  1  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35  9  1  0     0  0
 36 29  1  0     0  0
 37 32  1  0     0  0
  6  4  2  0     0  0
 34 11  1  0     0  0
 10 16  2  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.1249387366083

><pIC50 value against TTDS00242>
6.31875876262441

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23  6  1  0     0  0
 24  9  2  0     0  0
 25 10  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 25  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.57971411505808

><pIC50 value against TTDS00242>
5.57971411505808

$$$$

          11280715492D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -4.3800  -10.9507    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3812  -11.7788    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6659  -12.1920    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9488  -11.7783    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9517  -10.9471    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6677  -10.5377    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2382  -10.5316    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3502   -9.5369    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1572   -9.7118    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9347  -10.2505    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4861  -10.8641    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2300  -11.6465    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4230  -11.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1276  -11.1976    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1313  -10.4178    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0966  -12.1910    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7718   -9.1592    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6028   -8.3499    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2184   -7.8008    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0033   -8.0598    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1691   -8.8730    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5522   -9.4186    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8185   -8.0915    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 10  8  1  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
 19 20  2  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.82681373158773

><pIC50 value against TTDS00242>
5.7619538968712

$$$$

          05080814032D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
   11.4747  -17.4298    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4734  -18.2574    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1864  -18.6703    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1844  -17.0170    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9026  -17.4259    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9076  -18.2528    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6958  -18.5035    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1778  -17.8314    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6875  -17.1655    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9989  -17.8260    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4152  -18.5396    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2394  -18.5348    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6483  -17.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2269  -17.1030    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4041  -17.1114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9375  -16.3794    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7434  -16.2028    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2992  -16.8124    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9934  -15.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7993  -15.2401    0.0000 C   0  0  1  0  0  0           0  0  0
   16.0494  -14.4539    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3552  -15.8497    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8552  -14.2774    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1053  -13.4912    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9104  -13.3185    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1605  -12.5331    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6045  -11.9225    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7950  -12.1026    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5486  -12.8877    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8534  -11.1360    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7600  -17.0179    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0459  -17.4310    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3310  -17.0191    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6169  -17.4322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9021  -17.0203    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1880  -17.4335    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4773  -17.0198    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7652  -17.4293    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7617  -18.2547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4764  -18.6687    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1945  -18.2574    0.0000 C   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  1     0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  1 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.25227753796449

><pIC50 value against TTDS00242>
7.50863830616573

$$$$

  CDK    9/16/09,9:42

 17 19  0  0  0  0  0  0  0  0999 V2000
   12.9074    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9062   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6204   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6186    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249   -0.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6064   -0.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1164    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5239    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3492    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7568    1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3403    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5118    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1079    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922   -1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7471    3.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.26760624017703

><pIC50 value against TTDS00242>
6.08884239126002

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   -4.5981  -12.1635    0.0000 C   0  0
   -4.5993  -12.9895    0.0000 C   0  0
   -3.8856  -13.4017    0.0000 C   0  0
   -3.8874  -11.7513    0.0000 C   0  0
   -3.1732  -12.1599    0.0000 C   0  0
   -3.1697  -12.9915    0.0000 C   0  0
   -2.4518  -13.4022    0.0000 O   0  0
   -1.7326  -12.9856    0.0000 C   0  0  1  0  0  0
   -1.2141  -10.3499    0.0000 O   0  0
   -1.7352  -12.1588    0.0000 C   0  0
   -2.4586  -11.7388    0.0000 C   0  0
   -2.5865  -10.8752    0.0000 C   0  0
   -2.0368  -10.2888    0.0000 C   0  0
   -0.7224  -11.0060    0.0000 C   0  0
   -0.9553  -11.8404    0.0000 C   0  0
   -0.3498  -12.4573    0.0000 C   0  0
    0.4888  -12.2409    0.0000 C   0  0
    0.7186  -11.4022    0.0000 C   0  0
    0.1114  -10.7890    0.0000 C   0  0
    1.5599  -11.1816    0.0000 O   0  0
   -1.0183  -13.3959    0.0000 C   0  0
   -1.0201  -14.2196    0.0000 C   0  0
   -0.3067  -14.6298    0.0000 C   0  0
    0.4066  -14.2162    0.0000 C   0  0
    0.4021  -13.3884    0.0000 C   0  0
   -0.3118  -12.9819    0.0000 C   0  0
    1.1214  -14.6256    0.0000 O   0  0
    1.8332  -14.2112    0.0000 C   0  0
    2.5480  -14.6205    0.0000 C   0  0
    3.2599  -14.2061    0.0000 N   0  0
   -5.3129  -13.4008    0.0000 O   0  0
    3.9644  -14.6771    0.0000 C   0  0
    4.7273  -14.4189    0.0000 C   0  0
    3.1984  -13.3788    0.0000 C   0  0
    3.8119  -12.8321    0.0000 C   0  0
    4.6571  -12.9770    0.0000 C   0  0
    5.0362  -13.6697    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 30 32  1  0
 32 33  1  0
 30 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
7.72124639904717

><pIC50 value against TTDS00242>
8.65757731917779

$$$$

          11280715522D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
    8.9590   -6.0219    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9612   -6.8489    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6733   -7.2598    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6705   -5.6116    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3832   -6.0205    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3842   -6.8483    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1027   -7.2605    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8192   -6.8427    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0923   -5.6008    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8165   -6.0150    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8085   -4.3504    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0857   -4.7678    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5326   -4.7646    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5325   -5.5924    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2486   -6.0058    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9696   -5.5930    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9620   -4.7576    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2466   -4.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6778   -4.3451    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5351   -7.2552    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5322   -8.0776    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2435   -8.4856    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9562   -8.0725    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9535   -7.2478    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2416   -6.8412    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2453   -7.2614    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6678   -8.4850    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3850   -8.0718    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1002   -8.4839    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8164   -8.0713    0.0000 N   0  0  3  0  0  0           0  0  0
   17.5298   -8.4804    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2438   -8.0711    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2438   -7.2461    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5316   -6.8399    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8163   -7.2461    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2453   -8.0860    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5293   -8.4986    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -9.2102    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8176   -8.9111    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.7826    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9610   -8.4984    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3913   -4.7562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3913   -5.5798    0.0000 C   0  0  3  0  0  0           0  0  0
   16.2129   -5.5798    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3913   -6.4048    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5629   -5.5798    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1042   -4.3430    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9 10  2  0     0  0
  9 12  1  0     0  0
 10 14  1  0     0  0
 13 11  1  0     0  0
 11 12  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 17 19  1  0     0  0
  8 20  1  6     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  2 26  1  0     0  0
 23 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 37 39  1  0     0  0
 37 40  1  0     0  0
 36 41  2  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 43 45  1  0     0  0
 43 46  1  0     0  0
 42 47  2  0     0  0
 42 19  1  0     0  0
 36 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.00436480540245

><pIC50 value against TTDS00242>
7.00436480540245

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    0.7042   -0.0750    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7167   -1.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4375   -1.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4292   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0083   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.8000    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.5750    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  7  2  0     0  0
  9  5  2  0     0  0
 10  8  1  0     0  0
  4 11  1  6     0  0
 12 26  1  0     0  0
 13 16  1  0     0  0
 14  7  1  0     0  0
 15  6  2  0     0  0
 16 14  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 13  1  0     0  0
 26 29  1  0     0  0
 27 19  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  2  3  1  0     0  0
 15 22  1  0     0  0
 23 21  2  0     0  0
 10 13  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95467702121334

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.9125    1.8708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9125    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958    1.4583    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1958    0.6333    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6208    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.5125    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667    3.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  4  9  1  6     0  0
 10 24  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 23  2  0     0  0
 19 16  2  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
 24 27  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 31  1  0     0  0
 28 18  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
  2  4  1  0     0  0
 19 11  1  0     0  0
 17 20  2  0     0  0
 18 22  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.38721614328026

><pIC50 value against TTDS00242>
8.76955107862173

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -0.1208   -1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8333   -1.4500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5458   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  6 12  1  0     0  0
  7 11  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11 19  1  0     0  0
 12  8  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  4  2  0     0  0
 16 27  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21 10  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 14  1  0     0  0
 30 14  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 23 19  2  0     0  0
  3  6  1  0     0  0
 21 20  2  0     0  0
 33 32  1  0     0  0
 28 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.31875876262441

><pIC50 value against TTDS00242>
8.22914798835786

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
   -2.0625    1.0458    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0583   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750    0.6458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3708   -0.1417    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7458    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.1167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -0.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6958    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7875    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
  3 11  1  6     0  0
  4 12  1  6     0  0
 13  7  2  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22  8  1  0     0  0
 23 34  1  0     0  0
 24 27  2  0     0  0
 25 29  2  0     0  0
 26 22  2  0     0  0
 27 19  1  0     0  0
 28 18  2  0     0  0
 29 21  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 22  1  0     0  0
 33 24  1  0     0  0
 34 31  1  0     0  0
  4  2  1  0     0  0
 13 26  1  0     0  0
 28 24  1  0     0  0
 30 25  1  0     0  0
 15 17  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.92811799269387

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.0125   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -5.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7000   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 29  1  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12 32  1  0     0  0
 13 33  1  0     0  0
 14 20  2  0     0  0
 15 23  1  0     0  0
 16 21  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 22  2  0     0  0
 20 24  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 12  2  0     0  0
 24 13  2  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27  8  1  0     0  0
 28 27  1  0     0  0
 29 18  1  0     0  0
 30 17  1  0     0  0
 31  8  1  0     0  0
 32 25  1  0     0  0
 33 28  1  0     0  0
 34 14  1  0     0  0
  6  4  2  0     0  0
 30  9  1  0     0  0
 14 19  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
5.94309514866353

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 18  1  0     0  0
 16 25  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 27  1  0     0  0
 24  8  1  0     0  0
 25 21  1  0     0  0
 26 12  1  0     0  0
 27 31  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  6  4  2  0     0  0
  8 13  1  0     0  0
 15 17  2  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30980391997149

><pIC50 value against TTDS00242>
6.38195190328791

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9020   -4.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -5.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -4.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280   -5.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -5.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054   -5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -4.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262   -5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380   -5.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -5.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   -5.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352   -4.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -4.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -6.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -7.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -7.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -7.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -7.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
  3 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.99139982823808

><pIC50 value against TTDS00242>
5.99567862621736

$$$$

  CDK    9/16/09,9:52

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.8486   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5622   -2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5604   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758   -1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2766   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9919   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7069   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7021   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9862   -1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9819   -0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4141   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1283   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8398   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8352   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1132    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4047   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2664    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8443    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4084    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6912    1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    2.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4230   -2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4262   -3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1423   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.30016227413275

><pIC50 value against TTDS00242>
6.15989390554324

$$$$

  SciTegic01161211243D

 17 18  0  0  0  0            999 V2000
    1.1486    0.8709    0.0000 C   0  0
    1.1474    0.0435    0.0000 C   0  0
    1.8622   -0.3694    0.0000 C   0  0
    2.5787    0.0440    0.0000 N   0  0
    2.5758    0.8745    0.0000 C   0  0
    1.8604    1.2836    0.0000 C   0  0
    3.2887    1.2897    0.0000 C   0  0
    4.0047    0.8799    0.0000 C   0  0
    4.7177    1.2951    0.0000 C   0  0
    5.4321    0.8818    0.0000 C   0  0
    6.1445    1.2963    0.0000 C   0  0
    6.1418    2.1222    0.0000 C   0  0
    5.4208    2.5318    0.0000 C   0  0
    4.7113    2.1150    0.0000 C   0  0
    6.8542    2.5384    0.0000 O   0  0
    0.4326   -0.3684    0.0000 O   0  0
    3.2856    2.1147    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
 12 15  1  0
  3  4  2  0
  2 16  1  0
  7  8  1  0
  7 17  1  0
M  END

><pIC50 value against TTDS00250>
7.22184874961636

><pIC50 value against TTDS00242>
6.48148606012211

$$$$

          11280715312D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
    3.1792   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6667   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13 14  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
  9  8  1  0     0  0
  3  5  1  0     0  0
 20 21  2  0     0  0
 13 12  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.67778070526608

><pIC50 value against TTDS00242>
7.61978875828839

$$$$

          11280715132D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.1667   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -3.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1792   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
  7  5  1  0     0  0
 19  9  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.94309514866353

><pIC50 value against TTDS00242>
6.911155437273

$$$$

  SciTegic02101213002D

 35 38  0  0  1  0            999 V2000
   -0.5580    1.1962    0.0000 S   0  0
   -1.4582    4.9055    0.0000 O   0  0
   -1.2255    0.7113    0.0000 O   0  0
    0.1094    1.6811    0.0000 O   0  0
   -4.3623    4.9055    0.0000 O   0  0
   -2.9102    8.4355    0.0000 O   0  0
    2.2021   -1.3873    0.0000 O   0  0
    1.0461   -2.2273    0.0000 O   0  0
   -2.9102    5.1355    0.0000 N   0  0
   -2.0128    3.1985    0.0000 N   0  0
   -1.0430    1.8636    0.0000 N   0  0
   -2.4977    3.8659    0.0000 C   0  0
   -2.2428    4.6506    0.0000 C   0  0
   -3.5777    4.6506    0.0000 C   0  0
   -3.3227    3.8659    0.0000 C   0  0
   -2.9102    5.9605    0.0000 C   0  0
   -0.0731    0.5287    0.0000 C   0  0
   -1.1923    3.2847    0.0000 C   0  0
   -2.3484    2.4448    0.0000 C   0  0
   -0.7074    2.6173    0.0000 C   0  0
   -1.8634    1.7774    0.0000 C   0  0
    0.7474    0.6150    0.0000 C   0  0
   -0.4087   -0.2249    0.0000 C   0  0
   -3.6247    6.3730    0.0000 C   0  0
   -2.1958    6.3730    0.0000 C   0  0
    0.8967   -0.8061    0.0000 C   0  0
    1.2323   -0.0525    0.0000 C   0  0
    0.0763   -0.8924    0.0000 C   0  0
   -3.6247    7.1980    0.0000 C   0  0
   -2.1958    7.1980    0.0000 C   0  0
   -2.9102    7.6105    0.0000 C   0  0
    1.3817   -1.4736    0.0000 C   0  0
    2.6871   -2.0548    0.0000 C   0  0
   -2.1958    8.8480    0.0000 C   0  0
    3.5075   -1.9685    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1 11  1  0
  1 17  1  0
  2 13  2  0
  5 14  2  0
  6 31  1  0
  6 34  1  0
  7 32  1  0
  7 33  1  0
  8 32  2  0
  9 13  1  0
  9 14  1  0
  9 16  1  0
 10 12  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 12 13  1  0
 12 15  1  0
 14 15  1  0
 16 24  2  0
 16 25  1  0
 17 22  2  0
 17 23  1  0
 18 20  1  0
 19 21  1  0
 22 27  1  0
 23 28  2  0
 24 29  1  0
 25 30  2  0
 26 27  2  0
 26 28  1  0
 26 32  1  0
 29 31  2  0
 30 31  1  0
 33 35  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   11.8691   -0.4534    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8679   -1.2797    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5817   -1.6920    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5799   -0.0413    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2942   -0.4499    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2930   -1.2772    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0050   -1.6895    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7227   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0073   -0.0349    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7228   -0.4532    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4407   -0.0428    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4442    0.7857    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7241    1.2022    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0091    0.7894    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4352   -1.6927    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1541   -1.6910    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5833   -2.5158    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1588    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8712    0.7822    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7243    2.0260    0.0000 Br  0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.11350927482752

><pIC50 value against TTDS00242>
5

$$$$

          11280715512D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -3.5118  -25.8967    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5130  -26.7235    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7986  -27.1362    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8004  -25.4842    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0854  -25.8930    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0866  -26.7210    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3741  -27.1338    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6558  -26.7230    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3718  -25.4778    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6557  -25.8964    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0628  -25.4857    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0664  -24.6565    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6544  -24.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3700  -24.6528    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0573  -27.1369    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2273  -27.1353    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7969  -27.9607    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750  -25.9010    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.7815  -24.2460    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6542  -23.4153    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0600  -23.0032    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0835  -24.2399    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
  1  2  2  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
  8 10  1  0     0  0
 12 19  1  0     0  0
  5  4  2  0     0  0
 13 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.93930215964639

><pIC50 value against TTDS00242>
6.64781748188864

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    6.6058   -3.6103    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6046   -4.4364    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3163   -4.8487    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3143   -3.1981    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0313   -3.6062    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0319   -4.4318    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8173   -4.6865    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8164   -3.3507    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3010   -4.0238    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1217   -3.9413    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4643   -3.1865    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9797   -2.5133    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1526   -2.5948    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3187   -1.7627    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8906   -4.8473    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7052   -4.7313    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2901   -5.4427    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6987   -6.1579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5223   -6.1617    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9309   -6.8768    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.02456819149074

><pIC50 value against TTDS00242>
5.42712839779952

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    0.7417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.3167    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3583   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    1.6458    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5208    2.8708    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000    5.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.5208   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8 16  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 21  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 14  2  0     0  0
 27 14  1  0     0  0
 28 29  1  0     0  0
 29 11  2  0     0  0
 30 32  1  0     0  0
 31 35  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 24  1  0     0  0
 35 25  2  0     0  0
 36 30  1  0     0  0
 37 28  1  0     0  0
 38 31  1  0     0  0
  4  3  1  0     0  0
 13 20  1  0     0  0
 28 10  2  0     0  0
 31 34  2  0     0  0
  8 15  1  0     0  0
 30 33  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.0423927129399

><pIC50 value against TTDS00242>
9.65757731917779

$$$$

  SciTegic01161211252D

 20 22  0  0  0  0            999 V2000
   -4.5904  -11.5120    0.0000 C   0  0
   -4.0371  -12.1240    0.0000 N   0  0
   -3.2841  -11.7870    0.0000 C   0  0
   -3.3719  -10.9666    0.0000 C   0  0
   -4.1792  -10.7968    0.0000 N   0  0
   -2.5688  -12.1981    0.0000 C   0  0
   -1.8551  -11.7843    0.0000 C   0  0
   -1.1399  -12.1954    0.0000 N   0  0
   -0.4262  -11.7815    0.0000 C   0  0
    0.2851  -12.1963    0.0000 C   0  0
    0.9966  -11.7860    0.0000 C   0  0
    0.9993  -10.9606    0.0000 C   0  0
    0.2842  -10.5473    0.0000 C   0  0
   -0.4336  -10.9593    0.0000 C   0  0
    1.7100  -10.5494    0.0000 C   0  0
    2.4235  -10.9654    0.0000 C   0  0
    3.1366  -10.5577    0.0000 C   0  0
    3.1424   -9.7324    0.0000 C   0  0
    2.4289   -9.3164    0.0000 C   0  0
    1.7095   -9.7257    0.0000 C   0  0
  4  5  1  0
  5  1  1  0
  1  2  2  0
  3  6  1  0
  9 14  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 15 16  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
  3  4  2  0
  8  9  1  0
  9 10  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12 15  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.7848  -21.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859  -22.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711  -22.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729  -20.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575  -21.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573  -22.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668  -22.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785  -21.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672  -20.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433  -21.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554  -22.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796  -22.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927  -21.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755  -20.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527  -20.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993  -20.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177  -21.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709  -23.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792  -24.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
6.31785492362617

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.1750   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    1.6708    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0250   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10 15  2  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17 19  1  0     0  0
 18  8  1  0     0  0
 19 13  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
  2  3  2  0     0  0
 10  8  1  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.46852108295774

><pIC50 value against TTDS00242>
6.63638802010786

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    1.8250   -1.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1167   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -3.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1125    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  1  7  1  1     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
  3 11  1  1     0  0
 12  8  2  0     0  0
 13  7  2  0     0  0
 14 27  1  0     0  0
 15  2  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  9  1  0     0  0
 19 21  2  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 22  8  1  0     0  0
 23 25  1  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 26  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 22  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
  6  5  1  0     0  0
 12 19  1  0     0  0
 24 23  2  0     0  0
 20 18  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.86646109162978

><pIC50 value against TTDS00242>
6.82681373158773

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    0.9750   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    3.4708    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458    3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958    5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12 15  1  0     0  0
 13 24  1  0     0  0
 14  2  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17  1  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22 21  2  0     0  0
 23 22  1  0     0  0
 24 32  1  0     0  0
 25 14  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 30 34  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 26  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
 36 28  1  0     0  0
 11 23  2  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.30980391997149

><pIC50 value against TTDS00242>
7.30980391997149

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
    5.7841    0.9532    0.0000 C   0  0
    5.7830    0.1267    0.0000 C   0  0
    6.4970   -0.2857    0.0000 C   0  0
    6.4952    1.3655    0.0000 C   0  0
    7.2098    0.9568    0.0000 C   0  0
    7.2132    0.1247    0.0000 C   0  0
    7.9317   -0.2862    0.0000 O   0  0
    8.6513    0.1306    0.0000 C   0  0  1  0  0  0
    9.1700    2.7678    0.0000 O   0  0
    8.6487    0.9579    0.0000 C   0  0
    7.9248    1.3781    0.0000 C   0  0
    7.7968    2.2422    0.0000 C   0  0
    8.3468    2.8289    0.0000 C   0  0
    9.6619    2.1114    0.0000 C   0  0
    9.4289    1.2764    0.0000 C   0  0
   10.0347    0.6592    0.0000 C   0  0
   10.8738    0.8757    0.0000 C   0  0
   11.1038    1.7149    0.0000 C   0  0
   10.4963    2.3284    0.0000 C   0  0
   11.9455    1.9356    0.0000 O   0  0
    9.3659   -0.2799    0.0000 C   0  0
    9.3642   -1.1041    0.0000 C   0  0
   10.0779   -1.5145    0.0000 C   0  0
   10.7916   -1.1007    0.0000 C   0  0
   10.7871   -0.2724    0.0000 C   0  0
   10.0728    0.1343    0.0000 C   0  0
   11.5069   -1.5103    0.0000 O   0  0
   12.2191   -1.0957    0.0000 C   0  0
   12.9343   -1.5052    0.0000 C   0  0
   13.6465   -1.0906    0.0000 N   0  0
    5.0689   -0.2848    0.0000 O   0  0
   14.3960   -1.4260    0.0000 C   0  0
   14.9453   -0.8116    0.0000 C   0  0
   14.5307   -0.0993    0.0000 C   0  0
   13.7252   -0.2736    0.0000 C   0  0
   14.5680   -2.2320    0.0000 O   0  0
   13.1094    0.2740    0.0000 O   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
 30 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
  6  7  1  0
 32 36  2  0
 16 17  2  0
 35 37  2  0
M  END

><pIC50 value against TTDS00250>
9.19382002601611

><pIC50 value against TTDS00242>
8.31875876262441

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.5417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    2.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7 12  2  0     0  0
  8 13  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17 14  2  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
  8  3  2  0     0  0
  7  6  1  0     0  0
 17 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
6.97061622231479

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.3125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0250   -0.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4042    1.8958    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0333    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
  2 12  2  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  8  1  0     0  0
 12 14  1  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  1  1  0     0  0
 21 13  1  0     0  0
  9  3  2  0     0  0
  2  7  1  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.97469413473523

><pIC50 value against TTDS00242>
6.28483264215154

$$$$

          11280715542D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    2.5998  -10.7773    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3130  -10.3634    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0256  -10.7741    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0298  -11.5986    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8140  -11.8492    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8069  -10.5153    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2963  -11.1809    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1145  -11.0939    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4493  -10.3384    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9637   -9.6689    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1395   -9.7588    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2960   -8.9194    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3146  -12.0168    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5952  -11.6035    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9853  -12.1591    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3220  -12.9134    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1436  -12.8226    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7010  -11.8393    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6513   -9.0929    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4735  -11.8182    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9871   -8.3393    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4996   -7.6738    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6778   -7.7632    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3459   -8.5240    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8354   -9.1865    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1908   -7.1007    0.0000 O   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  2  0     0  0
 19 21  2  0     0  0
 13  4  2  0     0  0
 21 22  1  0     0  0
  3  2  2  0     0  0
 22 23  2  0     0  0
  2  1  1  0     0  0
 23 24  1  0     0  0
  3  4  1  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
  4  5  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.36653154442041

><pIC50 value against TTDS00242>
7.09151498112135

$$$$

          11280715002D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    0.3000   -2.0875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4208   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2917   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    1.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7250   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1375    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  1  9  1  1     0  0
 10 20  1  0     0  0
  4 11  1  1     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 11  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 18 16  1  0     0  0
  3  5  1  0     0  0
  7 14  1  0     0  0
 30 31  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.72124639904717

><pIC50 value against TTDS00242>
7.72124639904717

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   16.7485   -5.3532    0.0000 C   0  0
   16.7474   -6.1790    0.0000 C   0  0
   17.4610   -6.5913    0.0000 C   0  0
   17.4592   -4.9410    0.0000 C   0  0
   18.1734   -5.3495    0.0000 C   0  0
   18.1768   -6.1811    0.0000 C   0  0
   18.8947   -6.5918    0.0000 O   0  0
   19.6138   -6.1752    0.0000 C   0  0  1  0  0  0
   20.1322   -3.5398    0.0000 O   0  0
   19.6112   -5.3484    0.0000 C   0  0
   18.8878   -4.9285    0.0000 C   0  0
   18.7599   -4.0650    0.0000 C   0  0
   19.3095   -3.4787    0.0000 C   0  0
   20.6238   -4.1958    0.0000 C   0  0
   20.3909   -5.0301    0.0000 C   0  0
   20.9964   -5.6470    0.0000 C   0  0
   21.8349   -5.4306    0.0000 C   0  0
   22.0646   -4.5920    0.0000 C   0  0
   21.4576   -3.9788    0.0000 C   0  0
   20.3279   -6.5855    0.0000 C   0  0
   20.3262   -7.4090    0.0000 C   0  0
   21.0395   -7.8191    0.0000 C   0  0
   21.7527   -7.4057    0.0000 C   0  0
   21.7482   -6.5779    0.0000 C   0  0
   21.0344   -6.1714    0.0000 C   0  0
   22.4675   -7.8150    0.0000 O   0  0
   23.1792   -7.4006    0.0000 C   0  0
   23.8938   -7.8099    0.0000 C   0  0
   24.6057   -7.3955    0.0000 N   0  0
   16.0339   -6.5904    0.0000 O   0  0
   25.3186   -7.8095    0.0000 C   0  0
   26.0283   -7.3986    0.0000 C   0  0
   26.0296   -6.5748    0.0000 C   0  0
   25.3151   -6.1633    0.0000 C   0  0
   24.5992   -6.5758    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  1
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
 29 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 29 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
8

$$$$

          11280715272D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17  7  2  0     0  0
 18 15  2  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21  8  2  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
  8  3  1  0     0  0
 14 16  2  0     0  0
 28 30  2  0     0  0
 21 24  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.61207653302656

><pIC50 value against TTDS00242>
5.61207653302656

$$$$

          02180811102D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    3.5090  -15.9322    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5078  -16.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2178  -17.1679    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2159  -15.5211    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9312  -15.9283    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9349  -16.7589    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6498  -17.1684    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3662  -16.7524    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0817  -17.1611    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0800  -17.9832    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7900  -18.3919    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4996  -17.9789    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4988  -17.1524    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7836  -16.7479    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6424  -15.5072    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3655  -15.9195    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9833  -15.3572    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6377  -14.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8094  -14.6922    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3593  -17.5758    0.0000 H   0  0  0  0  0  0           0  0  0
    7.0805  -16.3340    0.0000 H   0  0  0  0  0  0           0  0  0
    4.9212  -15.0877    0.0000 H   0  0  0  0  0  0           0  0  0
    9.2166  -18.3870    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2132  -14.7003    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
  1  2  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 15 19  1  0     0  0
  5  4  2  0     0  0
  8 20  1  6     0  0
  8  9  1  0     0  0
 16 21  1  6     0  0
  4  1  1  0     0  0
 15 22  1  6     0  0
  9 10  2  0     0  0
 12 23  1  0     0  0
  5  6  1  0     0  0
  4 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.18045606445813

><pIC50 value against TTDS00242>
9.45593195564972

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    8.0167   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -4.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    7.2375   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7125   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6250   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4875   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0417   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1500   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7625   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 26  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 21  2  0     0  0
 20 24  1  0     0  0
 21 14  1  0     0  0
 22 13  2  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 17  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 20 23  2  0     0  0
  8 17  1  0     0  0
 19 22  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.60205999132796

><pIC50 value against TTDS00242>
6.60205999132796

$$$$

  SciTegic01181116592D

198206  0  0  0  0            999 V2000
   -3.0432  -11.1532    0.0000 C   0  0
   -2.3588  -12.4074    0.0000 O   0  0
   -2.3390  -11.5843    0.0000 C   0  0
   -0.9108  -11.6225    0.0000 C   0  0  2  0  0  0
    0.4849  -11.6463    0.0000 O   0  0
   -0.2067  -11.1955    0.0000 C   0  0
   -0.9267  -12.4487    0.0000 C   0  0
   -0.2319  -12.8766    0.0000 C   0  0
   -0.2493  -13.7031    0.0000 C   0  0
    0.4935  -12.4868    0.0000 C   0  0
   -0.1987  -10.3690    0.0000 N   0  0
    0.4725   -9.8892    0.0000 C   0  0  2  0  0  0
    1.2449  -10.9772    0.0000 O   0  0
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   -0.8611   -9.8776    0.0000 C   0  0
   -0.5985   -9.0884    0.0000 C   0  0
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   18.2681  -15.4823    0.0000 O   0  0
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   -3.0495  -10.3241    0.0000 N   0  0
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174  4  1  0
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165167  1  0
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169196  1  0
142171  2  0
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105172  1  0
 30172  1  0
  6 11  1  0
115173  1  0
 53173  1  0
 77150  1  0
 14 18  1  0
 21 25  1  0
 28175  1  0
 33 34  1  0
 37 42  1  0
 45 48  1  0
 51 54  1  0
 57178  1  0
 63179  1  0
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 94184  1  0
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119188  1  0
123133  1  0
136140  1  0
142190  1  0
148151  1  0
154195  1  0
  1198  1  0
198166  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715132D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.4875   -4.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -4.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0542   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 13  2  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 17  2  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  3  4  1  0     0  0
 18 16  2  0     0  0
 15 14  2  0     0  0
 31 32  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.37468754903833

><pIC50 value against TTDS00242>
8.32790214206428

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   12.7373  -25.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7361  -26.6280    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4499  -27.0403    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4481  -25.3898    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1623  -25.7983    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1612  -26.6255    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8730  -27.0378    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5906  -26.6275    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8754  -25.3834    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5908  -25.8017    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3086  -25.3913    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3122  -24.5629    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5920  -24.1464    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8772  -24.5592    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3031  -27.0410    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0224  -27.0393    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4515  -27.8640    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0201  -25.8063    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1642  -24.1465    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
  8 10  1  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.09691001300806

><pIC50 value against TTDS00242>
5.51229613683627

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
    5.0612  -25.3919    0.0000 C   0  0
    5.0600  -26.2180    0.0000 C   0  0
    5.7737  -26.6301    0.0000 C   0  0
    5.7719  -24.9798    0.0000 C   0  0
    6.4860  -25.3883    0.0000 C   0  0
    6.4895  -26.2200    0.0000 C   0  0
    7.2075  -26.6306    0.0000 O   0  0
    7.9267  -26.2141    0.0000 C   0  0  1  0  0  0
    8.4451  -23.5784    0.0000 O   0  0
    7.9241  -25.3872    0.0000 C   0  0
    7.2007  -24.9672    0.0000 C   0  0
    7.0728  -24.1036    0.0000 C   0  0
    7.6225  -23.5173    0.0000 C   0  0
    8.9368  -24.2344    0.0000 C   0  0
    8.7039  -25.0688    0.0000 C   0  0
    9.3094  -25.6857    0.0000 C   0  0
   10.1481  -25.4694    0.0000 C   0  0
   10.3779  -24.6307    0.0000 C   0  0
    9.7707  -24.0175    0.0000 C   0  0
   11.2191  -24.4100    0.0000 O   0  0
    8.6409  -26.6243    0.0000 C   0  0
    8.6391  -27.4481    0.0000 C   0  0
    9.3526  -27.8582    0.0000 C   0  0
   10.0659  -27.4447    0.0000 C   0  0
   10.0614  -26.6168    0.0000 C   0  0
    9.3475  -26.2104    0.0000 C   0  0
    4.3464  -26.6292    0.0000 O   0  0
   10.7723  -26.2009    0.0000 O   0  0
   11.4880  -26.6085    0.0000 C   0  0
   12.1989  -26.1926    0.0000 C   0  0
   12.9145  -26.6003    0.0000 N   0  0
   12.9148  -27.4227    0.0000 C   0  0
   13.6264  -27.8303    0.0000 C   0  0
   14.3397  -27.4179    0.0000 C   0  0
   14.3370  -26.5934    0.0000 C   0  0
   13.6209  -26.1811    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
  2 27  1  0
 12 13  1  0
 25 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
 30 31  1  0
 31 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00250>
6.42021640338319

><pIC50 value against TTDS00242>
6.82390874094432

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.7833    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7875   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11 10  3  0     0  0
 12  4  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
  2  4  1  0     0  0
  8  9  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.49485002168009

><pIC50 value against TTDS00242>
5.78251605578609

$$$$

          11280715492D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    3.0136  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0124  -15.7698    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7278  -16.1830    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4449  -15.7693    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4420  -14.9381    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7260  -14.5286    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4213  -17.3959    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7217  -16.9606    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9950  -17.3509    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9695  -18.1771    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6767  -18.6115    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4006  -18.2186    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1616  -16.1790    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1489  -17.0045    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9506  -15.9360    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4256  -16.6113    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9283  -17.2695    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500  -18.0273    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0686  -18.1279    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5646  -17.4646    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2402  -16.7096    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2984  -14.5290    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2427  -18.5690    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13 14  2  0     0  0
  6  1  1  0     0  0
  4 13  1  0     0  0
  1  2  2  0     0  0
 14 17  1  0     0  0
 16 15  1  0     0  0
 15 13  1  0     0  0
 14  7  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  4  5  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  9 10  2  0     0  0
  1 22  1  0     0  0
  2  3  1  0     0  0
 10 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92445303860747

><pIC50 value against TTDS00242>
7.02319166266193

$$$$

  SciTegic01161211262D

 32 36  0  0  0  0            999 V2000
    6.3258    0.8653    0.0000 C   0  0
    6.3246    0.0392    0.0000 C   0  0
    7.0382   -0.3729    0.0000 C   0  0
    7.0364    1.2774    0.0000 C   0  0
    7.7507    0.8689    0.0000 C   0  0
    7.7541    0.0372    0.0000 C   0  0
    8.4721   -0.3734    0.0000 O   0  0
    9.1913    0.0431    0.0000 C   0  0  1  0  0  0
    9.7098    2.6788    0.0000 O   0  0
    9.1887    0.8700    0.0000 C   0  0
    8.4653    1.2900    0.0000 C   0  0
    8.3374    2.1536    0.0000 C   0  0
    8.8871    2.7399    0.0000 C   0  0
   10.2015    2.0228    0.0000 C   0  0
    9.9685    1.1884    0.0000 C   0  0
   10.5740    0.5715    0.0000 C   0  0
   11.4127    0.7878    0.0000 C   0  0
   11.6425    1.6265    0.0000 C   0  0
   11.0353    2.2397    0.0000 C   0  0
    9.9056   -0.3671    0.0000 C   0  0
    9.9038   -1.1909    0.0000 C   0  0
   10.6171   -1.6010    0.0000 C   0  0
   11.3305   -1.1875    0.0000 C   0  0
   11.3260   -0.3596    0.0000 C   0  0
   10.6121    0.0468    0.0000 C   0  0
   12.0453   -1.5968    0.0000 O   0  0
   12.7571   -1.1825    0.0000 C   0  0
   13.4718   -1.5917    0.0000 C   0  0
   14.1837   -1.1774    0.0000 N   0  0
    5.6110   -0.3720    0.0000 O   0  0
   14.8985   -1.5866    0.0000 C   0  0
   14.1808   -0.3537    0.0000 C   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  1
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
 29 31  1  0
  1  2  2  0
 29 32  1  0
 14 15  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00250>
6.68824613894425

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.3763   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -5.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -4.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -5.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -5.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -4.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -4.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -5.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -5.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -7.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -7.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -6.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -5.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -4.1078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -7.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 15  2  0  0  0  0 
 18 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.33724216831843

><pIC50 value against TTDS00242>
6.36251027048749

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    4.5375   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.4000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2542   -2.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6750    2.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6875   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542    1.3083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11  4  2  0     0  0
 12 16  2  0     0  0
 13  3  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17  2  1  0     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
 21 12  1  0     0  0
  5  6  2  0     0  0
 13 15  2  0     0  0
 12  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.60205999132796

><pIC50 value against TTDS00242>
6.90308998699194

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.8875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0292    1.7833    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0292   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3958    0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8  5  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17  2  1  0     0  0
 18  7  1  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
  4  6  1  0     0  0
 15 10  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
6.84466396253494

$$$$

  SciTegic11081110012D

 19 20  0  0  0  0            999 V2000
   -2.6223  -24.7250    0.0000 C   0  0
   -2.6234  -25.5523    0.0000 C   0  0
   -1.9086  -25.9652    0.0000 C   0  0
   -1.1922  -25.5519    0.0000 C   0  0
   -1.1950  -24.7213    0.0000 C   0  0
   -1.9104  -24.3122    0.0000 C   0  0
   -0.4821  -24.3061    0.0000 C   0  0
    0.2311  -24.7190    0.0000 C   0  0
    0.9436  -24.3045    0.0000 C   0  0
    0.9409  -23.4786    0.0000 C   0  0
    0.2199  -23.0690    0.0000 C   0  0
   -0.4896  -23.4858    0.0000 C   0  0
    1.6533  -23.0625    0.0000 O   0  0
   -3.3368  -24.3126    0.0000 C   0  0
   -4.0512  -24.7253    0.0000 N   0  0
   -4.7658  -24.3130    0.0000 O   0  0
   -3.3382  -25.9643    0.0000 O   0  0
   -1.9129  -23.4872    0.0000 Cl  0  0
    1.6594  -24.7146    0.0000 F   0  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
  1 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  2  0
  2 17  1  0
  6 18  1  0
  8  9  1  0
  9 19  1  0
M  END

><pIC50 value against TTDS00250>
9.24412514432751

><pIC50 value against TTDS00242>
8.07572071393812

$$$$

          11280715012D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.3042   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13 16  1  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19  7  1  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 26  2  0     0  0
 29 25  2  0     0  0
  5  4  2  0     0  0
 13 15  2  0     0  0
 24 29  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.97881070093006

><pIC50 value against TTDS00242>
6.30980391997149

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
   -2.3282   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -0.2016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    2.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    1.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  3  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.56863623584101

><pIC50 value against TTDS00242>
6.67778070526608

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
    8.1773  -12.2249    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1753  -13.0481    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875  -13.4592    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8848  -11.8144    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5978  -12.2194    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6030  -13.0517    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3175  -13.4599    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0344  -13.0461    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3114  -11.7995    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0358  -12.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0278  -10.5528    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3047  -10.9703    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7481  -10.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7480  -11.7953    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4643  -12.2088    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1856  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1780  -10.9559    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4624  -10.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8941  -10.5432    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7506  -13.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7477  -14.2773    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4593  -14.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1722  -14.2764    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1696  -13.4472    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4574  -13.0446    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4591  -13.4608    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8883  -14.6891    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6057  -14.2757    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3171  -14.6880    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0336  -14.2751    0.0000 N   0  0  3  0  0  0           0  0  0
   16.7473  -14.6845    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4616  -14.2749    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4616  -13.4497    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7491  -13.0391    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0335  -13.4497    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9 10  2  0     0  0
  9 12  1  0     0  0
 10 14  1  0     0  0
 13 11  1  0     0  0
 11 12  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 17 19  1  0     0  0
  8 20  1  6     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  2 26  1  0     0  0
 23 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.88605664769316

><pIC50 value against TTDS00242>
9.21467016498923

$$$$

          11280715052D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    3.0375    0.7333    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0375   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7542   -0.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  1     0  0
  9 20  1  0     0  0
  3 10  1  1     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
  2  4  1  0     0  0
 11 16  1  0     0  0
 32 30  2  0     0  0
 15 18  1  0     0  0
 31 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.73754891026957

><pIC50 value against TTDS00242>
8.20760831050175

$$$$

  SciTegic10041218072D

 30 33  0  0  1  0            999 V2000
    9.8115   -5.0647    0.0000 C   0  0  1  0  0  0
    9.8012   -5.8893    0.0000 C   0  0  2  0  0  0
    9.0853   -6.3109    0.0000 C   0  0  1  0  0  0
    8.3626   -5.8911    0.0000 C   0  0  1  0  0  0
    7.6524   -6.3127    0.0000 C   0  0
   10.6015   -4.8079    0.0000 C   0  0  1  0  0  0
    7.6535   -7.1372    0.0000 C   0  0
    9.0832   -4.6449    0.0000 C   0  0
    8.3616   -5.0552    0.0000 C   0  0
   10.5975   -6.1555    0.0000 C   0  0
    9.0863   -7.1354    0.0000 C   0  0
    6.9355   -5.9042    0.0000 C   0  0
   13.0596   -6.2093    0.0000 C   0  0
    8.3647   -7.5456    0.0000 C   0  0
   11.0800   -5.4783    0.0000 C   0  0
    6.9376   -7.5474    0.0000 C   0  0
   12.6624   -6.9205    0.0000 O   0  0
   12.6493   -5.5047    0.0000 N   0  0
   11.4203   -4.8069    0.0000 C   0  0
    6.2377   -7.1389    0.0000 C   0  0
    6.2366   -6.3144    0.0000 C   0  0
   10.8564   -4.0286    0.0000 O   0  0
    9.7991   -4.2460    0.0000 C   0  0
   11.8306   -5.5114    0.0000 C   0  0
   14.2886   -6.9071    0.0000 Br  0  0
    5.5218   -7.5435    0.0000 O   0  0
   13.8784   -6.2025    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  2  1  0
  4  9  1  0
  5  4  1  0
  6  1  1  0
  7  5  2  0
  8  1  1  0
  9  8  1  0
 10  2  1  0
 11  3  1  0
 12  5  1  0
 13 18  1  0
 14 11  1  0
 15  6  1  0
 16  7  1  0
 17 13  2  0
 18 24  1  0
  6 19  1  6
 20 21  1  0
 21 12  2  0
 22  6  1  0
  1 23  1  1
 24 19  1  0
 25 27  1  0
 26 20  1  0
 27 13  1  0
 10 15  1  0
  3  4  1  0
  7 14  1  0
 16 20  2  0
  4 28  1  6
  3 29  1  1
  2 30  1  6
M  END

><pIC50 value against TTDS00250>
5.79588001734407

><pIC50 value against TTDS00242>
5.79588001734407

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -1.3195  -18.0762    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3195  -18.8964    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7485  -18.8964    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0151  -19.2914    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4630  -19.2914    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5296  -17.8205    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0151  -17.6592    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7485  -18.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5296  -19.1447    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0634  -18.4900    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0151  -20.1222    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4630  -20.1222    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7485  -20.5360    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3195  -17.2307    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4630  -18.4753    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1701  -18.8964    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1701  -20.5360    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8878  -19.2914    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8878  -20.1222    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.6022  -20.5349    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4840  -17.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1797  -18.0609    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9130  -18.4389    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  1  0     0  0
  1  7  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.89279003035213

><pIC50 value against TTDS00242>
6

$$$$

          11280714522D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    1.1167   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -1.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8250   -1.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -3.2167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3083   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  2  8  1  1     0  0
  3  9  1  1     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18 23  1  0     0  0
 19 16  2  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 12  1  0     0  0
 23 13  2  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  3  5  1  0     0  0
 11 19  1  0     0  0
 22 18  2  0     0  0
 21 17  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.05060999335509

><pIC50 value against TTDS00242>
8.17392519729917

$$$$

  SciTegic01161211252D

 38 43  0  0  0  0            999 V2000
   10.6708   -1.5090    0.0000 C   0  0  2  0  0  0
   10.6708   -2.3362    0.0000 C   0  0  2  0  0  0
    9.9559   -2.7519    0.0000 C   0  0  1  0  0  0
    9.2409   -2.3362    0.0000 C   0  0  1  0  0  0
    8.5258   -2.7519    0.0000 C   0  0
    8.5258   -3.5791    0.0000 C   0  0
    9.9559   -1.0974    0.0000 C   0  0
    9.2409   -1.5090    0.0000 C   0  0
    9.9559   -3.5791    0.0000 C   0  0
   11.4607   -2.5856    0.0000 C   0  0
    7.8150   -2.3362    0.0000 C   0  0
   11.4607   -1.2554    0.0000 C   0  0  2  0  0  0
    9.2409   -3.9907    0.0000 C   0  0
    7.8150   -3.9907    0.0000 C   0  0
   11.9512   -1.9247    0.0000 C   0  0
    7.0959   -3.5791    0.0000 C   0  0
    7.0959   -2.7519    0.0000 C   0  0
   10.6708   -0.6817    0.0000 C   0  0
    6.3726   -3.9907    0.0000 O   0  0
    9.2409   -3.1634    0.0000 H   0  0
    9.9559   -1.9247    0.0000 H   0  0
   10.6708   -3.1634    0.0000 H   0  0
   11.4565   -0.4323    0.0000 O   0  0
   12.1715   -0.8397    0.0000 C   0  0
   12.8865   -1.2504    0.0000 C   0  0
   13.5969   -0.8354    0.0000 C   0  0
   12.1648   -0.0209    0.0000 C   0  0
   12.8723    0.3965    0.0000 C   0  0
   13.5884   -0.0105    0.0000 C   0  0
   14.1967    0.5448    0.0000 C   0  0
   13.8566    1.2951    0.0000 C   0  0
   13.0381    1.2033    0.0000 C   0  0
   14.5659    1.7127    0.0000 C   0  0
   15.2821    1.3071    0.0000 O   0  0
   14.5589    2.5357    0.0000 C   0  0
   13.4393    2.0120    0.0000 C   0  0
   13.8485    2.7261    0.0000 C   0  0
   12.6163    2.0091    0.0000 O   0  0
 17 11  2  0
  1 18  1  1
 19 16  1  0
  4 20  1  6
  3 21  1  1
  2 22  1  6
 10 15  1  0
  3  4  1  0
  6 13  1  0
 14 16  2  0
 12 23  1  1
  2  1  1  0
 12 24  1  0
  3  2  1  0
 24 25  2  0
  4  8  1  0
 25 26  1  0
 26 29  2  0
  5  4  1  0
 28 27  2  0
 27 24  1  0
 28 29  1  0
  6  5  2  0
  7  1  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 11  5  1  0
 31 33  1  0
 12  1  1  0
 33 34  2  0
 13  9  1  0
 33 35  1  0
 14  6  1  0
 31 36  1  0
 15 12  1  0
 36 37  1  0
 16 17  1  0
 36 38  2  0
M  END

><pIC50 value against TTDS00250>
6.596

><pIC50 value against TTDS00242>
6.614

$$$$

          05080814032D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
   -3.6590  -13.8690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6603  -14.6966    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9473  -15.1094    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9493  -13.4561    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2312  -13.8650    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2260  -14.6920    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4379  -14.9427    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9560  -14.2706    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4463  -13.6046    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1347  -14.2652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2816  -14.9787    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1058  -14.9740    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5146  -14.2564    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0933  -13.5421    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2704  -13.5505    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1962  -12.8185    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3903  -12.6419    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1655  -13.2515    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1402  -11.8558    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6656  -11.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9157  -10.8929    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2214  -12.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7216  -10.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9716   -9.9302    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7767   -9.7575    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0269   -8.9721    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4708   -8.3615    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6613   -8.5416    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4149   -9.3268    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7198   -7.5751    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1782  -15.7256    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5974  -16.4354    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208  -16.4236    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8399  -17.1334    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4340  -17.8527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6048  -17.8577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1895  -17.1474    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8523  -18.5637    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6773  -18.5571    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0955  -19.2682    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9205  -19.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3387  -19.9728    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.1612  -19.9678    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5792  -20.6749    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1761  -21.3951    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3502  -21.4036    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9275  -20.6922    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  7 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  2  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 16  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  7  8  1  0     0  0
 35 38  1  0     0  0
 17 18  2  0     0  0
 38 39  1  0     0  0
  8  9  2  0     0  0
 39 40  1  0     0  0
 17 19  1  0     0  0
 40 41  1  0     0  0
  9  5  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  1     0  0
 42 47  1  0     0  0
 43 44  1  0     0  0
 44 45  1  0     0  0
 45 46  1  0     0  0
 46 47  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.37059040089728

><pIC50 value against TTDS00242>
8.10790539730952

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1792   -0.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1750    0.5583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9000   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.5583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.9708    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  1  4  1  1     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 11  1  0     0  0
  6 17  1  6     0  0
 18 17  1  0     0  0
 19  5  1  0     0  0
 20 10  1  0     0  0
  2 21  1  6     0  0
  6  9  1  0     0  0
 11 10  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.51570016065321

><pIC50 value against TTDS00242>
6.86327943284359

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    1.2250    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    1.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4750    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10  4  2  0     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15  3  2  0     0  0
 16 12  2  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
  7  9  1  0     0  0
  6  5  1  0     0  0
 13 17  2  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.76955107862173

><pIC50 value against TTDS00242>
7.55284196865778

$$$$

          02060813472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.9611   -0.6541    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9599   -1.4815    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6747   -1.8944    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6729   -0.2414    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3883   -0.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3891   -1.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1044   -1.8883    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8194   -1.4735    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8146   -0.6436    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0987   -0.2363    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0938    0.5835    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8077    0.9992    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8037    1.8234    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0865    2.2330    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3719    1.8122    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3794    0.9894    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0811    3.0580    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1061   -2.7133    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8214   -3.1243    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8231   -3.9493    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6538    2.2184    0.0000 F   0  0  0  0  0  0           0  0  0
 10  5  1  0     0  0
  2  3  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 11  1  0     0  0
  7  8  2  0     0  0
 14 17  1  0     0  0
  5  4  2  0     0  0
  7 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
6.82973828460504

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.4917   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7625   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6667    0.4625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5833   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4917   -2.5125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8292   -2.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3167    0.8208    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4625    0.1375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8167    1.3000    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0083   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22 24  2  0     0  0
 23 20  2  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 13  2  0     0  0
 27 13  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30 29  1  0     0  0
  4  7  1  0     0  0
  6  9  2  0     0  0
 23 22  1  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.91364016932525

><pIC50 value against TTDS00242>
7.29242982390206

$$$$

          11280715082D 1   1.00000     0.00000     0

 18 21  0     0  0            999 V2000
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
  7  8  1  0     0  0
  5  4  2  0     0  0
 17 15  2  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.15490195998574

><pIC50 value against TTDS00242>
6.15490195998574

$$$$

          11280715102D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.2917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 27  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 25  1  0     0  0
 20 11  1  0     0  0
 21 13  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 19  1  0     0  0
 27 30  1  0     0  0
 28 18  1  0     0  0
 29 17  1  0     0  0
 30 26  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
  4  2  2  0     0  0
 22 17  1  0     0  0
 24 19  2  0     0  0
 23 18  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
7.18708664335714

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.8181  -16.6302    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8169  -17.4565    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5307  -17.8688    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5289  -16.2181    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2433  -16.6266    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2421  -17.4540    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9541  -17.8663    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6717  -17.4560    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9564  -16.2117    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6718  -16.6300    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3897  -16.2196    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3933  -15.3911    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6731  -14.9746    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9582  -15.3874    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3842  -17.8695    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1031  -17.8678    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1078  -14.9810    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5324  -18.6926    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2452  -14.9747    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2461  -14.1509    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 14 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.04095860767891

><pIC50 value against TTDS00242>
5.74957999769111

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   13.1587  -14.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1575  -15.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8718  -16.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8700  -14.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5848  -14.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5897  -15.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3765  -15.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8580  -15.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3680  -14.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7755  -13.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6009  -13.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0086  -13.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920  -12.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7634  -12.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594  -13.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4434  -16.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8329  -13.1300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9989  -11.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
6.79317412396815

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    1.3292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.7833    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6250   -1.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  8  1  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10 11  3  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 14 13  1  0     0  0
  6  5  2  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.65757731917779

><pIC50 value against TTDS00242>
7.34678748622466

$$$$

          11280715552D 1   1.00000     0.00000     0

 83 91  0     1  0            999 V2000
   -2.9708    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.5583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0250   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.4833    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8417    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9500    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0125   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3625   -1.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2417    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6125    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5958   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4250    2.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2083   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3500    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8583    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5417    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8833   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4750    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4833    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1875    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    3.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4833   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
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  9  2  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12 20  1  0     0  0
 13  5  1  0     0  0
 14 29  1  0     0  0
 15  6  1  0     0  0
 16 26  1  0     0  0
 17 14  2  0     0  0
 18 16  1  0     0  0
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 20 30  1  0     0  0
 21 16  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 11 25  1  1     0  0
 13 26  1  6     0  0
 27 12  2  0     0  0
 28 14  1  0     0  0
 29 45  1  0     0  0
 30 36  1  0     0  0
 31  4  2  0     0  0
 32  3  2  0     0  0
 33 12  1  0     0  0
 34  7  2  0     0  0
 35 17  1  0     0  0
 36 40  1  0     0  0
 37 50  2  0     0  0
 38 20  2  0     0  0
 39 25  2  0     0  0
 40 23  1  0     0  0
 41  8  1  0     0  0
 42  9  1  0     0  0
 43 27  1  0     0  0
 44 60  1  0     0  0
 45 61  2  0     0  0
 46 28  2  0     0  0
 47 28  1  0     0  0
 11 48  1  6     0  0
 49 33  2  0     0  0
 50 49  1  0     0  0
 51 22  1  0     0  0
 52 10  2  0     0  0
 53 74  1  0     0  0
 54 37  1  0     0  0
 55 59  1  0     0  0
 56 66  1  0     0  0
 57 49  1  0     0  0
 58 46  1  0     0  0
 59 47  2  0     0  0
 60 56  2  0     0  0
 61 56  1  0     0  0
 62 27  1  0     0  0
 17 63  1  0     0  0
 64 34  1  0     0  0
 65 54  1  0     0  0
 66 69  1  0     0  0
 67 25  1  0     0  0
 68 55  1  0     0  0
 69 75  1  0     0  0
 70 67  1  0     0  0
 71 24  1  0     0  0
 72 52  1  0     0  0
 73 72  2  0     0  0
 74 65  1  0     0  0
 75 53  1  0     0  0
 76 35  2  0     0  0
 77 35  1  0     0  0
 78 53  1  0     0  0
 79 64  1  0     0  0
 80 63  1  0     0  0
 81 76  1  0     0  0
 82 77  2  0     0  0
 83 82  1  0     0  0
  9  5  2  0     0  0
  3  7  1  0     0  0
 13 19  1  0     0  0
 73 34  1  0     0  0
 24 22  1  0     0  0
 43 57  2  0     0  0
 44 29  2  0     0  0
 58 55  2  0     0  0
 81 83  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.52287874528034

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
    6.1308  -18.2510    0.0000 C   0  0
    6.1296  -19.0760    0.0000 C   0  0
    6.8423  -19.4877    0.0000 C   0  0
    6.8405  -17.8395    0.0000 C   0  0
    7.5538  -18.2474    0.0000 C   0  0
    7.5572  -19.0781    0.0000 C   0  0
    8.2743  -19.4882    0.0000 O   0  0
    8.9926  -19.0722    0.0000 C   0  0  1  0  0  0
    9.5104  -16.4399    0.0000 O   0  0
    8.9900  -18.2463    0.0000 C   0  0
    8.2675  -17.8268    0.0000 C   0  0
    8.1398  -16.9644    0.0000 C   0  0
    8.6888  -16.3788    0.0000 C   0  0
   10.0015  -17.0951    0.0000 C   0  0
    9.7688  -17.9284    0.0000 C   0  0
   10.3735  -18.5444    0.0000 C   0  0
   11.2112  -18.3284    0.0000 C   0  0
   11.4407  -17.4907    0.0000 C   0  0
   10.8343  -16.8783    0.0000 C   0  0
   12.2808  -17.2703    0.0000 O   0  0
    9.7060  -19.4819    0.0000 C   0  0
    9.7042  -20.3045    0.0000 C   0  0
   10.4166  -20.7141    0.0000 C   0  0
   11.1291  -20.3012    0.0000 C   0  0
   11.1246  -19.4743    0.0000 C   0  0
   10.4116  -19.0684    0.0000 C   0  0
   11.8429  -20.7099    0.0000 O   0  0
   12.5539  -20.2961    0.0000 C   0  0
   13.2677  -20.7048    0.0000 C   0  0
   13.9786  -20.2911    0.0000 N   0  0
    5.4168  -19.4867    0.0000 O   0  0
   14.6908  -20.7044    0.0000 C   0  0
   15.3996  -20.2941    0.0000 C   0  0
   15.4010  -19.4712    0.0000 O   0  0
   14.6873  -19.0602    0.0000 C   0  0
   13.9722  -19.4722    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
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  4  1  1  0
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  5  6  1  0
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 23 24  2  0
 14  9  1  0
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 15 10  1  0
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 13  9  1  0
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 29 30  1  0
  3  6  2  0
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  1  2  2  0
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 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
8.79588001734407

$$$$

          11280715452D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.5167   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    3.2083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1208   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    3.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19  3  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23  7  2  0     0  0
 24  7  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 30  1  0     0  0
 13 12  1  0     0  0
 15  8  1  0     0  0
 22 28  2  0     0  0
 29 31  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.21467016498923

><pIC50 value against TTDS00242>
5.21467016498923

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   -2.2125    1.0083    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2083   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208    0.6208    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5208   -0.1792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8958    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -0.8667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9333    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20  8  1  0     0  0
 21 32  1  0     0  0
 22 25  2  0     0  0
 23 27  2  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 18  2  0     0  0
 27 17  1  0     0  0
 28 16  2  0     0  0
 29 23  1  0     0  0
 30 20  1  0     0  0
 31 22  1  0     0  0
 32 29  1  0     0  0
 33 34  1  0     0  0
 34 12  1  0     0  0
 35 11  1  0     0  0
  4  2  1  0     0  0
 13 24  1  0     0  0
 26 22  1  0     0  0
 28 23  1  0     0  0
 14 15  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.29242982390206

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.1292   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4042   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 25  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23 15  2  0     0  0
 24 22  2  0     0  0
 25 30  1  0     0  0
 26 17  1  0     0  0
 27 19  1  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 31  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 17  8  1  0     0  0
 21 19  2  0     0  0
 23 24  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

          11280715452D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.2167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7583   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.2792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 17  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 12 14  2  0     0  0
 10 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.85387196432176

><pIC50 value against TTDS00242>
7.32790214206428

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1792   -0.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1750    0.5583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9000   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.5583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -0.2667    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6833   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.9708    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  1  4  1  1     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
  6 18  1  6     0  0
 19 18  1  0     0  0
 20  5  1  0     0  0
  2 21  1  6     0  0
  6 10  1  0     0  0
 11  9  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
8.58502665202918

$$$$

  SciTegic10041218062D

 43 46  0  0  1  0            999 V2000
    9.7992   -5.0619    0.0000 C   0  0  1  0  0  0
    9.7873   -5.8860    0.0000 C   0  0  2  0  0  0
   11.0731   -5.4980    0.0000 C   0  0
    9.0884   -6.3068    0.0000 C   0  0  1  0  0  0
    8.3639   -5.8870    0.0000 C   0  0  1  0  0  0
   10.5982   -4.8116    0.0000 C   0  0  2  0  0  0
   10.5741   -6.1559    0.0000 C   0  0
    7.6525   -6.3078    0.0000 C   0  0
    7.6530   -7.1444    0.0000 C   0  0
   15.6834   -9.6361    0.0000 N   0  3
    9.0872   -4.6461    0.0000 C   0  0
    8.3633   -5.0629    0.0000 C   0  0
    9.0889   -7.1226    0.0000 C   0  0
    6.9488   -5.8962    0.0000 C   0  0
   16.2819   -8.4162    0.0000 Pt  0  6
    8.3775   -7.5476    0.0000 C   0  0
    6.9499   -7.5486    0.0000 C   0  0
   14.9833   -8.4004    0.0000 N   0  3
   14.9803  -10.0403    0.0000 C   0  0
    6.2421   -7.1370    0.0000 C   0  0
   10.9348   -4.0580    0.0000 O   0  0
   17.0895   -8.6279    0.0000 Cl  0  0
   16.7059   -7.7000    0.0000 Cl  0  0
   11.8972   -5.4100    0.0000 C   0  0
    6.2415   -6.3129    0.0000 C   0  0
    9.7987   -4.2461    0.0000 C   0  0
   11.2859   -6.2845    0.0000 C   0  0
   14.2683   -9.6413    0.0000 C   0  0
   16.4037  -10.0393    0.0000 C   0  0
    5.5348   -7.5496    0.0000 O   0  0
   14.2677   -8.8172    0.0000 C   0  0
   12.2421   -4.6606    0.0000 O   0  0
   14.5791   -7.6932    0.0000 C   0  0
   14.9850  -10.8769    0.0000 C   0  0
   12.1100   -6.2839    0.0000 C   0  0
   13.7592   -7.6937    0.0000 C   0  0
   13.3425   -6.9823    0.0000 C   0  0
   12.5184   -6.9829    0.0000 C   0  0
   16.4043  -10.8717    0.0000 C   0  0
   15.6845  -11.2760    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  5  1  0
  9 16  1  0
 10 19  2  0
 11  1  1  0
 12 11  1  0
 13  4  1  0
 14  8  2  0
 16 13  1  0
 17  9  2  0
 18 33  1  0
 19 28  1  0
 20 17  1  0
  6 21  1  1
 22 15  1  0
 23 15  1  0
 24  3  1  0
 25 14  1  0
  1 26  1  1
 27  3  1  0
 28 31  1  0
 29 10  1  0
 30 20  1  0
 31 18  1  0
 32 24  1  0
 33 36  1  0
 34 19  1  0
 35 27  1  0
 36 37  1  0
 37 38  1  0
 38 35  1  0
 39 40  1  0
 40 34  2  0
  7  3  1  0
  5 12  1  0
  8  9  1  0
 25 20  2  0
 29 39  2  0
  5 41  1  6
  4 42  1  1
  2 43  1  6
M  CHG  3  10   1  15  -2  18   1
M  END

><pIC50 value against TTDS00250>
5.55284196865778

><pIC50 value against TTDS00242>
5.55284196865778

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   11.5243  -13.2989    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5231  -14.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2372  -14.5379    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2354  -12.8865    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9501  -13.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9489  -14.1229    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6611  -14.5355    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3791  -14.1249    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6634  -12.8801    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3792  -13.2986    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0974  -12.8880    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1010  -12.0592    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3805  -11.6426    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6652  -12.0555    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0919  -14.5385    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8091  -14.5370    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2389  -15.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8158  -11.6489    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5285  -12.0628    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9520  -11.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9529  -10.8185    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 14 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.16115090926274

><pIC50 value against TTDS00242>
5.00744648216786

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
    1.3193   -0.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3193    0.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0338    0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -1.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.1945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    1.6930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9675    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    1.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  2  3  1  0  0  0  0
  2 19  1  6  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 33 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.52287874528034

><pIC50 value against TTDS00242>
9.52287874528034

$$$$

  SciTegic03151118422D

 58 60  0  0  0  0            999 V2000
    6.7252    8.9495    0.0000 C   0  0
    6.3127    8.2350    0.0000 C   0  0
    5.4877    8.2350    0.0000 C   0  0
    5.0752    7.5206    0.0000 C   0  0
    4.2502    7.5206    0.0000 C   0  0
    3.8377    6.8061    0.0000 C   0  0
    3.0127    6.8061    0.0000 C   0  0
    2.6002    6.0916    0.0000 C   0  0
    1.7752    6.0916    0.0000 C   0  0
    1.3627    6.8061    0.0000 C   0  0
    0.5377    6.8061    0.0000 O   0  0
    1.7752    7.5206    0.0000 C   0  0
    2.6002    7.5206    0.0000 C   0  0
    4.2502    6.0916    0.0000 C   0  0
    5.0752    6.0916    0.0000 C   0  0
    5.4877    5.3772    0.0000 C   0  0
    5.0752    4.6627    0.0000 C   0  0
    5.4877    3.9482    0.0000 O   0  0
    6.3127    3.9482    0.0000 C   0  0
    6.7252    3.2337    0.0000 C   0  0
    7.5502    3.2337    0.0000 N   0  0
    7.9627    2.5193    0.0000 C   0  0
    8.7877    2.5193    0.0000 C   0  0
    7.9627    3.9482    0.0000 C   0  0
    8.7877    3.9482    0.0000 C   0  0
    4.2502    4.6627    0.0000 C   0  0
    3.8377    5.3772    0.0000 C   0  0
    3.8377    8.2350    0.0000 C   0  0
    3.0127    8.2350    0.0000 C   0  0
   -3.1618    5.2869    0.0000 C   0  0
   -3.5743    4.5725    0.0000 C   0  0
   -4.3993    4.5725    0.0000 C   0  0
   -4.8118    3.8580    0.0000 C   0  0
   -5.6368    3.8580    0.0000 C   0  0
   -6.0493    3.1435    0.0000 C   0  0
   -6.8743    3.1435    0.0000 C   0  0
   -7.2868    3.8580    0.0000 C   0  0
   -8.1118    3.8580    0.0000 O   0  0
   -6.8743    4.5725    0.0000 C   0  0
   -6.0493    4.5725    0.0000 C   0  0
   -4.3993    3.1435    0.0000 C   0  0
   -3.5743    3.1435    0.0000 C   0  0
   -3.1618    2.4291    0.0000 C   0  0
   -3.5743    1.7146    0.0000 C   0  0
   -3.1618    1.0001    0.0000 O   0  0
   -2.3368    1.0001    0.0000 C   0  0
   -1.9243    0.2856    0.0000 C   0  0
   -1.0993    0.2856    0.0000 N   0  0
   -0.6868   -0.4288    0.0000 C   0  0
    0.1382   -0.4288    0.0000 C   0  0
   -0.6868    1.0001    0.0000 C   0  0
    0.1382    1.0001    0.0000 C   0  0
   -4.3993    1.7146    0.0000 C   0  0
   -4.8118    2.4291    0.0000 C   0  0
   -4.8118    5.2869    0.0000 C   0  0
   -5.6368    5.2869    0.0000 C   0  0
   -6.0493    6.0014    0.0000 C   0  0
   -6.8743    6.0014    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 10 12  1  0
 12 13  2  0
  7 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 14 27  1  0
  5 28  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 34 40  1  0
 33 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 44 53  1  0
 53 54  2  0
 41 54  1  0
 32 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
M  END

><pIC50 value against TTDS00250>
6.82390874094432

><pIC50 value against TTDS00242>
6.82390874094432

$$$$

  SciTegic03291108522D

 33 36  0  0  0  0            999 V2000
   -1.9558   -2.3813    0.0000 S   0  0
   -3.3847    0.0937    0.0000 O   0  0
    1.6166   -1.9688    0.0000 O   0  0
   -2.6702   -1.1438    0.0000 N   0  0
   -3.3847   -2.3813    0.0000 N   0  0
    3.7600    0.0937    0.0000 N   0  0
    2.3311   -0.7313    0.0000 N   0  0
    3.0455    2.1562    0.0000 N   0  0
   -4.0992   -1.1438    0.0000 C   0  0
   -3.3847   -0.7313    0.0000 C   0  0
   -4.0992   -1.9688    0.0000 C   0  0
   -2.6702   -1.9688    0.0000 C   0  0
   -4.8136   -0.7313    0.0000 C   0  0
    4.4745    0.5062    0.0000 C   0  0
   -4.8136   -2.3813    0.0000 C   0  0
   -1.9558   -0.7313    0.0000 C   0  0
    4.4745    1.3312    0.0000 C   0  0
   -5.5281   -1.1438    0.0000 C   0  0
   -5.5281   -1.9688    0.0000 C   0  0
    3.7600   -0.7313    0.0000 C   0  0
    3.0455    0.5062    0.0000 C   0  0
    5.1890    0.0937    0.0000 C   0  0
    3.0455   -1.1438    0.0000 C   0  0
    2.3311    0.0937    0.0000 C   0  0
    1.6166   -1.1438    0.0000 C   0  0
   -1.2413   -1.1438    0.0000 C   0  0
    5.1890    1.7437    0.0000 C   0  0
    3.7600    1.7437    0.0000 C   0  0
    5.9034    0.5062    0.0000 C   0  0
    5.9034    1.3312    0.0000 C   0  0
    0.9021   -0.7313    0.0000 C   0  0
   -0.5268   -0.7313    0.0000 C   0  0
    0.1877   -1.1438    0.0000 C   0  0
  1 12  2  0
  2 10  2  0
  3 25  2  0
  4 10  1  0
  4 12  1  0
  4 16  1  0
  5 11  1  0
  5 12  1  0
  6 14  1  0
  6 20  1  0
  6 21  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 28  3  0
  9 10  1  0
  9 11  2  0
  9 13  1  0
 11 15  1  0
 13 18  2  0
 14 17  2  0
 14 22  1  0
 15 19  2  0
 16 26  1  0
 17 27  1  0
 17 28  1  0
 18 19  1  0
 20 23  1  0
 21 24  1  0
 22 29  2  0
 25 31  1  0
 26 32  1  0
 27 30  2  0
 29 30  1  0
 31 33  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00250>
6.01892996152431

><pIC50 value against TTDS00242>
7.04575749056067

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.9292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
  4  5  1  0     0  0
 11  7  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.15490195998574

><pIC50 value against TTDS00242>
7.11350927482752

$$$$

          11280715542D 1   1.00000     0.00000     0

 19 22  0     0  0            999 V2000
   -3.8515    0.8467    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1379    1.2608    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4252    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.0251    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6365   -0.2255    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6436    1.1088    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1540    0.4430    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3355    0.5300    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0007    1.2858    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4863    1.9555    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3108    1.8656    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1539    2.7053    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1363   -0.3932    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8560    0.0202    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4662   -0.5355    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1293   -1.2901    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3074   -1.1992    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7492   -0.2157    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1173   -0.8956    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  2  0     0  0
 13  4  2  0     0  0
  3  2  2  0     0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.32330639037513

><pIC50 value against TTDS00242>
5.90903692340427

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    2.2500   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0333    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 14 11  2  0     0  0
  7  2  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
6.35457773065091

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   -4.5473   -5.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -6.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -6.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -5.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -6.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -6.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -5.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -5.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -6.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -6.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -5.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -5.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -5.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -5.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -6.7768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -4.5154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -5.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.19382002601611

><pIC50 value against TTDS00242>
5.74160219590449

$$$$

          11280714522D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
  6 10  1  1     0  0
 11 23  1  0     0  0
 12  2  2  0     0  0
 13  9  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
  5 20  1  1     0  0
 21 13  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 13  8  1  0     0  0
  6  5  1  0     0  0
 18 17  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.92081875395237

><pIC50 value against TTDS00242>
6.25884840114822

$$$$

          11280715442D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.1583   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
 17 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.18045606445813

><pIC50 value against TTDS00242>
6.58004425151024

$$$$

          11280715522D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
   -4.1498  -14.9133    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1510  -15.7371    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4392  -16.1482    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4410  -14.5024    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7289  -14.9097    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7254  -15.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0094  -16.1487    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2922  -15.7333    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0162  -14.4898    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2937  -14.9033    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3017  -13.2413    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0234  -13.6597    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5791  -13.6548    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5792  -14.4842    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1380  -14.8973    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8557  -14.4819    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8517  -13.6492    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1340  -13.2400    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5610  -13.2349    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5802  -16.1428    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5822  -16.9638    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1289  -17.3733    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8406  -16.9614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8366  -16.1357    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1249  -15.7300    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8627  -16.1472    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5531  -17.3700    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5554  -18.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2632  -16.9573    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  9  1  0     0  0
 15 16  2  0     0  0
  6  7  1  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 10  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
  8 20  1  0     0  0
  5  4  2  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 14  1  0     0  0
  2 26  1  0     0  0
 13 11  1  0     0  0
 23 27  1  0     0  0
 11 12  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.14874165128093

><pIC50 value against TTDS00242>
7.14874165128093

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.4920  -12.5983    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042  -12.1873    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9198  -12.5948    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9244  -13.4211    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7118  -13.6747    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7043  -12.3364    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1886  -13.0025    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0037  -12.9147    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3408  -12.1617    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8525  -11.4956    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0311  -11.5824    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5964  -13.7140    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1785  -14.4271    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3526  -14.4199    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9384  -15.1321    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3457  -15.8464    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1751  -15.8478    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5893  -15.1388    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1849  -10.7407    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5415  -10.9163    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8764  -10.1673    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -9.5016    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5663   -9.5909    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2364  -10.3515    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7234  -11.0140    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0797   -8.9254    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4093   -8.1693    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9188   -7.5038    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0986   -7.5945    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2059  -13.8404    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4912  -13.4286    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7765  -13.8438    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6124   -6.9326    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7687   -8.3466    0.0000 C   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
 15 16  2  0     0  0
  2  1  2  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  1 31  1  0     0  0
 10 19  2  0     0  0
 30  4  1  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
  6 11  2  0     0  0
 21 22  1  0     0  0
  7  8  1  0     0  0
 22 23  2  0     0  0
  8  9  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 11  1  0     0  0
 23 26  1  0     0  0
  4  5  1  0     0  0
 26 27  1  0     0  0
  7 12  1  0     0  0
 27 28  1  0     0  0
  5  7  1  0     0  0
 28 29  1  0     0  0
 30 31  2  0     0  0
 12 13  1  0     0  0
  6  3  1  0     0  0
 13 14  2  0     0  0
 31 32  1  0     0  0
  6  7  1  0     0  0
 29 33  1  0     0  0
 14 15  1  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.2518119729938

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    9.9236  -24.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9224  -25.7482    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6372  -26.1610    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6354  -24.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3508  -24.9172    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3556  -25.7436    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1431  -25.9944    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6251  -25.3229    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1353  -24.6572    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3856  -23.8711    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1916  -23.6949    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8300  -23.2613    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0832  -22.4781    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5284  -21.8686    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7215  -22.0446    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4724  -22.8356    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0289  -23.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1651  -21.4355    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4500  -25.3181    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8641  -26.0312    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6884  -26.0267    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0975  -25.3093    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6763  -24.5949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8535  -24.6030    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9224  -25.3033    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2076  -26.1601    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4143  -20.6491    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8579  -20.0399    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1072  -19.2535    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8855  -18.9903    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8796  -18.1653    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0931  -17.9160    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6131  -18.5870    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5435  -17.6756    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  7  8  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
  8 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 22 25  1  0     0  0
 10 12  1  0     0  0
  2 26  1  0     0  0
  2  3  2  0     0  0
 18 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  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
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 15 16  2  0     0  0
 31 34  1  1     0  0
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          11280714452D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.3792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2417   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 11  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 15  1  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 14 11  2  0     0  0
 26 28  2  0     0  0
 24 27  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.29843201494407

><pIC50 value against TTDS00242>
6.29843201494407

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.4000   -0.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    0.3708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5667    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5958    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.8625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4000   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7375   -2.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2167    0.6958    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3667    0.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7167    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0333    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 22  1  0     0  0
 26 13  2  0     0  0
 27 13  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  4  7  1  0     0  0
  6  9  2  0     0  0
 24 22  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.85698519974591

><pIC50 value against TTDS00242>
5.65325594539515

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 29  1  0     0  0
 14  6  2  0     0  0
 15 11  1  0     0  0
 16  7  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 24  2  0     0  0
 23 26  1  0     0  0
 24 18  1  0     0  0
 25 17  2  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  3  4  1  0     0  0
 23 27  2  0     0  0
  9  8  1  0     0  0
 22 25  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.2875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -0.4667    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.7833    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8375    0.3583    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0000    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1208   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7125    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.0042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.7125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0000    1.5958    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 13  1  0     0  0
  3  9  1  6     0  0
  6 10  1  6     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14 11  2  0     0  0
 15 20  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 22  1  0     0  0
 21  7  1  0     0  0
 22 25  1  0     0  0
 23 27  2  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 18  2  0     0  0
 27 19  1  0     0  0
  5 28  1  1     0  0
 29 11  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32 23  1  0     0  0
 13 33  1  1     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 14 12  1  0     0  0
  3  2  1  0     0  0
 23 26  1  0     0  0
 22 24  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715462D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
  5  4  1  0     0  0
 15 17  2  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.70114692359029

><pIC50 value against TTDS00242>
5.74472749489669

$$$$

          11280715072D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6 10  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11  8  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
  3  6  1  0     0  0
 16 15  2  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.56863623584101

><pIC50 value against TTDS00242>
5.74472749489669

$$$$

          11280714512D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10 13  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13 11  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
  5  4  1  0     0  0
  9 10  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
6.86012091359876

$$$$

  SciTegic01161211232D

 19 20  0  0  0  0            999 V2000
   -4.1473    1.3375    0.0000 C   0  0
   -4.1484    0.5102    0.0000 C   0  0
   -3.4336    0.0973    0.0000 C   0  0
   -2.7172    0.5106    0.0000 C   0  0
   -2.7200    1.3412    0.0000 C   0  0
   -3.4354    1.7503    0.0000 C   0  0
   -4.8618    1.7499    0.0000 O   0  0
   -4.8620    2.5749    0.0000 C   0  0
   -2.0071    1.7564    0.0000 O   0  0
   -2.0020    0.0993    0.0000 C   0  0
   -1.2882    0.5129    0.0000 C   0  0
   -1.2895    1.3379    0.0000 C   0  0
   -0.5757    1.7515    0.0000 C   0  0
    0.1370    1.3391    0.0000 C   0  0
    0.8503    1.7520    0.0000 C   0  0
    0.8495    2.5779    0.0000 C   0  0
    0.1294    2.9891    0.0000 C   0  0
   -0.5810    2.5738    0.0000 C   0  0
    1.5628    2.9925    0.0000 O   0  0
  4  5  1  0
  4 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  1  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  9  1  0
 16 19  1  0
M  END

><pIC50 value against TTDS00250>
6.27572413039921

><pIC50 value against TTDS00242>
5.79860287567955

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1250   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4125   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4125   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.7583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    2.5833    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  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8 25  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 12  2  0     0  0
 24 19  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 18  1  0     0  0
 28 24  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 23 19  1  0     0  0
  4 10  1  0     0  0
 20 18  2  0     0  0
 11 16  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.5792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.7083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7083   -0.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7250    0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7083   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  9  3  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19  3  1  0     0  0
 20 13  1  0     0  0
 21  6  1  0     0  0
 22 15  1  0     0  0
 16 12  1  0     0  0
  3  6  2  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.58502665202918

><pIC50 value against TTDS00242>
7.25963731050576

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.6625    1.8500    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6625    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458    1.4458    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9458    0.6125    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3750    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0875    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.5292    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0875    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5333    1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    3.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 25  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19 24  1  0     0  0
 20 17  2  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 16  2  0     0  0
 25 30  1  0     0  0
 26  7  1  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 11 33  1  6     0  0
  2  4  1  0     0  0
 20 12  1  0     0  0
 18 22  2  0     0  0
 19 23  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

  SciTegic01161211252D

 22 23  0  0  0  0            999 V2000
   13.0402  -21.2375    0.0000 C   0  0
   13.0391  -22.0648    0.0000 C   0  0
   13.7539  -22.4777    0.0000 C   0  0
   14.4703  -22.0644    0.0000 C   0  0
   14.4675  -21.2338    0.0000 C   0  0
   13.7521  -20.8247    0.0000 C   0  0
   13.7496  -19.9997    0.0000 O   0  0
   15.1804  -20.8186    0.0000 Cl  0  0
   13.7537  -23.3027    0.0000 C   0  0
   13.0393  -23.7149    0.0000 C   0  0
   12.2632  -23.4406    0.0000 C   0  0
   11.7591  -24.0937    0.0000 N   0  0
   12.2246  -24.7750    0.0000 C   0  0
   13.0162  -24.5427    0.0000 S   0  0
   12.0297  -22.6493    0.0000 O   0  0
   11.9471  -25.5519    0.0000 O   0  0
   10.9345  -24.0698    0.0000 C   0  0
   10.5428  -23.3437    0.0000 C   0  0
   10.5015  -24.7721    0.0000 C   0  0
   10.9758  -22.6415    0.0000 O   0  0
    9.7182  -23.3199    0.0000 O   0  0
   10.5842  -21.9154    0.0000 C   0  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6  7  1  0
 11 15  2  0
  3  4  2  0
 13 16  2  0
  5  8  1  0
 12 17  1  0
 17 18  1  0
  3  9  1  0
 17 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  2  0
 18 21  2  0
 10 11  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00250>
7.30364361126667

><pIC50 value against TTDS00242>
5.6345120151091

$$$$

          11280715432D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.1583   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
6.31605286924849

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -0.4375    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    1.4458    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1583   -1.0375    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1583    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
  2 12  2  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9 10  3  0     0  0
 10  4  1  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  1  1  0     0  0
 20 21  1  0     0  0
 21 16  2  0     0  0
 22 20  1  0     0  0
 13  2  1  0     0  0
  5  4  2  0     0  0
 20 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.23657200643706

><pIC50 value against TTDS00242>
6.26121944151563

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -3.9993  -19.4356    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0005  -20.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2861  -20.6751    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2879  -19.0230    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5728  -19.4320    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5740  -20.2599    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8614  -20.6727    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1431  -20.2620    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8591  -19.0166    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1430  -19.4354    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4245  -19.0246    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4209  -18.1952    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1417  -17.7784    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8573  -18.1916    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4300  -20.6758    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7149  -20.6742    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2844  -21.4997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5709  -17.7785    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5700  -16.9540    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2837  -16.5409    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 14 18  1  0     0  0
  8 10  1  0     0  0
 18 19  2  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.93554201077308

><pIC50 value against TTDS00242>
5.5185573714977

$$$$

          11280715542D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.4742   -1.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1865   -1.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9021   -1.4844    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9068   -2.3108    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6943   -2.5645    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6869   -1.2259    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1752   -1.8922    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9903   -1.8043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3235   -1.0512    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8352   -0.3850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0137   -0.4718    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5791   -2.6037    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1649   -3.3170    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3389   -3.3097    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9209   -4.0182    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3320   -4.7365    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1616   -4.7379    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5719   -4.0249    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1716    0.3700    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1882   -2.7302    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4734   -2.3184    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7585   -2.7336    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5278    0.1944    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8586    0.9502    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3727    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7034    2.3683    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  7 12  1  0     0  0
  5  7  1  0     0  0
 12 13  1  0     0  0
  6  3  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  2  0     0  0
  2  1  2  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  1 21  1  0     0  0
 10 19  2  0     0  0
 20 21  2  0     0  0
 20  4  1  0     0  0
  6 11  2  0     0  0
 21 22  1  0     0  0
  7  8  1  0     0  0
 11 23  1  0     0  0
  8  9  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.50863830616573

><pIC50 value against TTDS00242>
7.60205999132796

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
    2.2481    2.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5336    3.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336    4.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    4.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    4.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    4.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  1  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 27  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 16  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 31 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
10

><pIC50 value against TTDS00242>
10

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   -1.7625   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7583   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -1.3750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0458   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1000   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6208   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 10  2  0     0  0
 16 27  1  0     0  0
 17 20  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 15  1  0     0  0
 24  7  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
  4  2  1  0     0  0
 11 18  1  0     0  0
 28 15  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.13667713987954

><pIC50 value against TTDS00242>
8.85387196432176

$$$$

  SciTegic01161211252D

 38 43  0  0  0  0            999 V2000
   -4.9709   -4.8197    0.0000 C   0  0
   -4.9721   -5.6461    0.0000 C   0  0
   -4.2581   -6.0585    0.0000 C   0  0
   -4.2599   -4.4073    0.0000 C   0  0
   -3.5453   -4.8160    0.0000 C   0  0
   -3.5419   -5.6482    0.0000 C   0  0
   -2.8235   -6.0590    0.0000 O   0  0
   -2.1039   -5.6423    0.0000 C   0  0  1  0  0  0
   -1.5851   -3.0052    0.0000 O   0  0
   -2.1065   -4.8149    0.0000 C   0  0
   -2.8303   -4.3946    0.0000 C   0  0
   -2.9582   -3.5307    0.0000 C   0  0
   -2.4082   -2.9440    0.0000 C   0  0
   -1.0932   -3.6615    0.0000 C   0  0
   -1.3263   -4.4964    0.0000 C   0  0
   -0.7205   -5.1136    0.0000 C   0  0
    0.1187   -4.8972    0.0000 C   0  0
    0.3486   -4.0580    0.0000 C   0  0
   -0.2589   -3.4444    0.0000 C   0  0
    1.1902   -3.8373    0.0000 O   0  0
   -1.3893   -6.0527    0.0000 C   0  0
   -1.3911   -6.8768    0.0000 C   0  0
   -0.6774   -7.2871    0.0000 C   0  0
    0.0365   -6.8735    0.0000 C   0  0
    0.0320   -6.0451    0.0000 C   0  0
   -0.6823   -5.6385    0.0000 C   0  0
    0.7516   -7.2830    0.0000 O   0  0
    1.4638   -6.8684    0.0000 C   0  0
    2.1789   -7.2779    0.0000 C   0  0
   -5.6861   -6.0576    0.0000 O   0  0
    2.8911   -6.8633    0.0000 C   0  0
    3.6063   -7.2729    0.0000 N   0  0
    3.6970   -8.0897    0.0000 C   0  0
    4.5037   -8.2582    0.0000 C   0  0
    4.9132   -7.5431    0.0000 C   0  0
    4.3596   -6.9326    0.0000 C   0  0
    4.5272   -6.1258    0.0000 O   0  0
    3.0872   -8.6440    0.0000 O   0  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
 29 31  1  0
  1  2  2  0
 31 32  1  0
 32 33  1  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 16 17  2  0
 36 37  2  0
  7  8  1  0
 33 38  2  0
M  END

><pIC50 value against TTDS00250>
7.89619627904404

><pIC50 value against TTDS00242>
8.58004425151024

$$$$

          11280715522D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    0.5751  -26.0848    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5738  -26.9111    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2857  -27.3234    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2837  -25.6726    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0007  -26.0808    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0012  -26.9065    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7867  -27.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7859  -25.8252    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2705  -26.4984    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0914  -26.4158    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4340  -25.6610    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9493  -24.9877    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1221  -25.0692    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2885  -24.2370    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1401  -27.3220    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6747  -27.2060    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6399  -24.4014    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2597  -27.9175    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6682  -28.6328    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2532  -29.3443    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8204  -24.4850    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3383  -23.8171    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5187  -23.9008    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 17 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
6.56383735295924

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.2250   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -9.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -10.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4417   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -8.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167   -7.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -8.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1875   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083  -10.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -9.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  5  2  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  9  2  0     0  0
 12  6  1  0     0  0
 13 28  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 23  2  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  4  5  1  0     0  0
 22 25  2  0     0  0
  8 11  1  0     0  0
 20 24  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.5167   -1.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2000   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9208   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    2.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    3.9083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9500   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    3.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0625   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2500    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 22  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17 20  2  0     0  0
 18 19  1  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23  9  2  0     0  0
 24 14  1  0     0  0
 25 10  1  0     0  0
 26  5  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29  8  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
  6  3  1  0     0  0
 31 23  1  0     0  0
 12 18  2  0     0  0
 24 25  2  0     0  0
  8 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
7.73992861201492

$$$$

          11280715282D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.8417   -3.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1250   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  3  0     0  0
  5  7  3  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12  9  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  3  1  0     0  0
 19 18  2  0     0  0
 20 19  1  0     0  0
 12 20  2  0     0  0
 13 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
6.82390874094432

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
    1.1089   -5.5678    0.0000 C   0  0
    1.1077   -6.3942    0.0000 C   0  0
    1.8217   -6.8064    0.0000 C   0  0
    1.8199   -5.1555    0.0000 C   0  0
    2.5343   -5.5642    0.0000 C   0  0
    2.5378   -6.3961    0.0000 C   0  0
    3.2560   -6.8069    0.0000 O   0  0
    3.9755   -6.3903    0.0000 C   0  0  1  0  0  0
    4.4942   -3.7537    0.0000 O   0  0
    3.9729   -5.5631    0.0000 C   0  0
    3.2492   -5.1429    0.0000 C   0  0
    3.1212   -4.2790    0.0000 C   0  0
    3.6712   -3.6925    0.0000 C   0  0
    4.9860   -4.4099    0.0000 C   0  0
    4.7530   -5.2446    0.0000 C   0  0
    5.3588   -5.8617    0.0000 C   0  0
    6.1977   -5.6453    0.0000 C   0  0
    6.4276   -4.8063    0.0000 C   0  0
    5.8201   -4.1928    0.0000 C   0  0
    7.2691   -4.5856    0.0000 O   0  0
    4.6900   -6.8006    0.0000 C   0  0
    4.6882   -7.6246    0.0000 C   0  0
    5.4019   -8.0350    0.0000 C   0  0
    6.1155   -7.6212    0.0000 C   0  0
    6.1110   -6.7931    0.0000 C   0  0
    5.3968   -6.3866    0.0000 C   0  0
    6.8305   -8.0308    0.0000 O   0  0
    7.5425   -7.6163    0.0000 C   0  0
    8.2577   -8.0257    0.0000 C   0  0
    8.9698   -7.6112    0.0000 N   0  0
    9.6831   -8.0253    0.0000 C   0  0
    8.9633   -6.7910    0.0000 C   0  0
    0.3938   -6.8055    0.0000 O   0  0
    9.6736   -6.3735    0.0000 C   0  0
    8.2457   -6.3842    0.0000 C   0  0
    9.6812   -8.8502    0.0000 C   0  0
   10.3985   -7.6144    0.0000 C   0  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 30 32  1  0
 14 15  2  0
  2 33  1  0
  5 11  1  0
 32 34  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 32 35  1  0
  7  8  1  0
 31 36  1  0
 17 18  1  0
 31 37  1  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
8.26760624017703

$$$$

          11280714562D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.2167   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -8.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4375   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -7.4167    0.0000 N   0  3  0  0  0  0           0  0  0
    8.5292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6042   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0042   -7.4042    0.0000 O   0  5  0  0  0  0           0  0  0
    6.9125   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0500   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -8.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3500   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9625   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9042   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7125   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 15  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 27  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15 18  1  0     0  0
 16 17  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 22  2  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  4  1  0     0  0
 23 25  2  0     0  0
 21  9  1  0     0  0
 16  7  1  0     0  0
 34 33  1  0     0  0
M  CHG  2   7   1  13  -1
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.1042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11 15  1  0     0  0
 12 19  1  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 16 10  2  0     0  0
 13 11  2  0     0  0
 20 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -2.1958    2.3333    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1833    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708    1.9083    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4625    1.0750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9083    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6208    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0583    2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875    3.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  4  9  1  6     0  0
 10 24  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18 16  2  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 22  2  0     0  0
 24 29  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 30  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  4  2  1  0     0  0
 18 11  1  0     0  0
 20 17  2  0     0  0
 23 21  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.73048705578208

><pIC50 value against TTDS00242>
8.85387196432176

$$$$

          11280714452D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.1042   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6917   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12  9  2  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  5  1  0     0  0
 23 22  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 13 10  2  0     0  0
 15 11  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.48148606012211

><pIC50 value against TTDS00242>
5.48148606012211

$$$$

          11280715482D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   -0.0458    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.5458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4375   -0.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0417    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    6.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2167    7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4708    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167    5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 25  1  0     0  0
 13 31  1  0     0  0
 14 16  1  0     0  0
 15  9  1  0     0  0
 16 11  2  0     0  0
 17 23  2  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 20  2  0     0  0
 23 21  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 12  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 32 18  2  0     0  0
 33 19  2  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
 10 14  2  0     0  0
 33 32  1  0     0  0
 17 22  1  0     0  0
 13 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.6675615400844

><pIC50 value against TTDS00242>
6.89962945488244

$$$$

          11280714572D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    5.3875   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1375   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -2.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3500   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5750   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.6792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5333   -1.8667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7458   -1.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9875   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4125   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5750   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 36  1  0     0  0
 15 25  2  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26  9  1  0     0  0
 27 13  2  0     0  0
 28 13  1  0     0  0
 29 11  1  0     0  0
 30  8  1  0     0  0
 31 12  1  0     0  0
 32 33  1  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 38  1  0     0  0
 37 29  1  0     0  0
 38 35  1  0     0  0
 39 14  1  0     0  0
 40 14  1  0     0  0
 41 26  1  0     0  0
 42 39  1  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
  3  4  1  0     0  0
 31 29  2  0     0  0
 32 34  2  0     0  0
 15 24  1  0     0  0
 44 43  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          02060813472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -3.7734    1.0692    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3906    0.3347    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5651    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1213    0.9990    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5090    1.7343    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3334    1.7654    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2962    0.9658    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8407    0.2782    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7870    1.6132    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0112    2.4080    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1285   -0.4959    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0124    1.3267    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0484    0.5025    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6463    0.0610    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3776    0.4426    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4097    1.2703    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7142    1.7080    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1402    1.6553    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5984    1.1035    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0691    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  9  7  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 16 18  1  0     0  0
  8 13  1  0     0  0
  1 19  1  0     0  0
 12  9  1  0     0  0
  5 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.55129368009492

><pIC50 value against TTDS00242>
6.09582563171584

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    0.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.0333    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3833   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3292    0.0333    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7417   -0.7917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3833   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.2833    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0958   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    1.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    3.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7958   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7417    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.6167    0.0000 H   0  0  0  0  0  0           0  0  0
    2.3292   -1.3792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  7  2  0     0  0
  9 11  1  6     0  0
 12 20  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17 11  3  0     0  0
  5 18  1  1     0  0
 19 14  1  0     0  0
 20 26  1  0     0  0
 21 29  1  0     0  0
 22 16  1  0     0  0
 23 13  2  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 21  2  0     0  0
 29 15  1  0     0  0
  9 30  1  1     0  0
  2 31  1  1     0  0
 32 12  1  0     0  0
 33 13  1  0     0  0
  4 34  1  1     0  0
  6 35  1  6     0  0
  6  2  1  0     0  0
  7 19  1  0     0  0
 27 20  2  0     0  0
  9 22  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.24412514432751

><pIC50 value against TTDS00242>
7.46852108295774

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -3.0708   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0625   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.3458   -1.9542    0.0000 C   0  0  3  0  0  0           0  0  0
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   -1.6333   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.1750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6458    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2083   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9250   -0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10 22  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  2  0     0  0
 21 17  1  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  7  2  0     0  0
 26 21  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  4  2  1  0     0  0
 18 12  1  0     0  0
 30 16  1  0     0  0
 20 17  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61083391563547

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

  SciTegic03291108472D

 32 36  0  0  0  0            999 V2000
   -2.1773    0.8650    0.0000 S   0  0
   -1.5133    3.5440    0.0000 O   0  0
    0.6428    1.6682    0.0000 O   0  0
    1.2644    2.3229    0.0000 O   0  0
   -1.7914   -0.0413    0.0000 O   0  0
   -0.7084    1.2035    0.0000 N   0  0
   -0.4352    2.6061    0.0000 N   0  0
   -0.7134   -0.9792    0.0000 N   0  0
   -1.7865    2.1414    0.0000 C   0  0
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   -1.2450    2.7638    0.0000 C   0  0
   -0.1669    1.8259    0.0000 C   0  0
   -2.8529    1.3385    0.0000 C   0  0
   -0.4402    0.4233    0.0000 C   0  0
   -3.0775    2.8080    0.0000 C   0  0
    0.1063    3.2285    0.0000 C   0  0
   -3.6202    1.0354    0.0000 C   0  0
    0.9161    3.0708    0.0000 C   0  0
   -0.9816   -0.1991    0.0000 C   0  0
   -3.9004    2.8679    0.0000 C   0  0
   -4.3356    1.4464    0.0000 C   0  0
   -4.4602    2.2620    0.0000 C   0  0
    1.5196    3.6332    0.0000 C   0  0
   -1.2549   -1.6017    0.0000 C   0  0
    2.0833    2.4231    0.0000 C   0  0
    2.2410    3.2329    0.0000 C   0  0
   -0.9866   -2.3818    0.0000 C   0  0
   -2.0646   -1.4439    0.0000 C   0  0
   -1.5281   -3.0042    0.0000 C   0  0
   -2.6061   -2.0663    0.0000 C   0  0
   -2.3378   -2.8465    0.0000 C   0  0
  1 10  1  0
  1 14  1  0
  2 12  2  0
  3 13  2  0
  4 19  1  0
  4 26  1  0
  5 20  2  0
  6 10  1  0
  6 13  1  0
  6 15  1  0
  7 12  1  0
  7 13  1  0
  7 17  1  0
  8 20  1  0
  8 25  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 11 14  2  0
 11 16  1  0
 14 18  1  0
 15 20  1  0
 16 21  1  0
 17 19  1  0
 18 22  1  0
 19 24  2  0
 21 23  1  0
 22 23  1  0
 24 27  1  0
 25 28  2  0
 25 29  1  0
 26 27  2  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 31 32  1  0
M  END

><pIC50 value against TTDS00250>
5.18274079365214

><pIC50 value against TTDS00242>
5.14041022314325

$$$$

  Mrv0541 04051115152D          

 19 21  0  0  0  0            999 V2000
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   -2.4254    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -0.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9066   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    2.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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
  8  4  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.65757731917779

><pIC50 value against TTDS00242>
7.33724216831843

$$$$

  CDK    9/16/09,9:49

 18 20  0  0  0  0  0  0  0  0999 V2000
   -8.2699    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    3.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  9 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
6.63827216398241

$$$$

          11280715332D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    4.9167   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9292   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3500   -6.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -8.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
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   -0.0750   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.7958   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.3625   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
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  5  6  1  0     0  0
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  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 20  2  0     0  0
 16 22  1  0     0  0
 17 36  1  0     0  0
 18 35  1  0     0  0
 19 15  1  0     0  0
 20 26  1  0     0  0
 21 24  2  0     0  0
 22 27  2  0     0  0
 23 25  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 37  1  0     0  0
 33 31  1  0     0  0
 34  9  1  0     0  0
 35 28  1  0     0  0
 36 33  1  0     0  0
 37 30  1  0     0  0
  8 13  1  0     0  0
  3  5  2  0     0  0
 16 23  2  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280715432D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    0.5917   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.4750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5083   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    2.7208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0333    1.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208    3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6833    4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2833    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958    5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 24  2  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21  7  1  0     0  0
 22 37  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 10  2  0     0  0
 28 10  1  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 38  2  0     0  0
 37 39  1  0     0  0
 38 21  1  0     0  0
 39 21  2  0     0  0
  4  3  1  0     0  0
 13 23  1  0     0  0
 29 11  2  0     0  0
 31 33  2  0     0  0
  8 15  1  0     0  0
 22 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.02886337052319

><pIC50 value against TTDS00242>
7.83983170704149

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -0.7125   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    1.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1042   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.6167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3625    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    5.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2792    7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4083    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    3.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792    4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667    4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 27  1  0     0  0
 15 33  1  0     0  0
 16 10  2  0     0  0
 17 13  2  0     0  0
 18  9  1  0     0  0
 19 11  2  0     0  0
 20 17  1  0     0  0
 21 25  2  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24 22  2  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 30  1  0     0  0
 28 16  1  0     0  0
 29 17  1  0     0  0
 30 26  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
  7  8  2  0     0  0
  3  6  1  0     0  0
 12 20  2  0     0  0
 16 19  1  0     0  0
 21 24  1  0     0  0
 15 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.66958622665081

><pIC50 value against TTDS00242>
8

$$$$

          11280715082D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -0.0208    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8833    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375    1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3125    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10  4  2  0     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15  3  2  0     0  0
 16 12  2  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
  7  9  1  0     0  0
  6  5  1  0     0  0
 13 17  2  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.89619627904404

><pIC50 value against TTDS00242>
5.56415563401556

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.9500   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -5.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9417   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4750   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 32  1  0     0  0
 10  6  1  0     0  0
 11 17  2  0     0  0
 12 19  2  0     0  0
 13 27  1  0     0  0
 14 34  1  0     0  0
 15 11  1  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 14  1  0     0  0
 25 14  2  0     0  0
 26 10  1  0     0  0
 27 29  1  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30  8  1  0     0  0
 31 22  1  0     0  0
 32 23  1  0     0  0
 33  8  1  0     0  0
 34 26  1  0     0  0
  6  4  2  0     0  0
  9 31  1  0     0  0
 11 16  1  0     0  0
 12 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.76955107862173

><pIC50 value against TTDS00242>
6

$$$$

          11280714562D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.4917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1875   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 26  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 24  2  0     0  0
 21 16  2  0     0  0
 22 13  2  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 20  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
  3  4  1  0     0  0
 19 23  2  0     0  0
  8 17  1  0     0  0
 20 22  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.3792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -5.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6667   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0333   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 19  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17  3  1  0     0  0
 18  3  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  6  2  0     0  0
 22  6  1  0     0  0
 23  7  2  0     0  0
 24  7  1  0     0  0
 25 12  1  0     0  0
 26 24  2  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 27 31  2  0     0  0
 16 11  2  0     0  0
 29 30  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.60554831917378

><pIC50 value against TTDS00242>
5.60554831917378

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
   -0.8487  -22.0216    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8487  -22.8419    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2777  -22.8419    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5443  -23.2368    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9921  -23.2368    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0587  -21.7660    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5443  -21.6046    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2777  -22.0216    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0587  -23.0902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4075  -22.4355    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5443  -24.0676    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9921  -24.0676    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2777  -24.4815    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8487  -21.1762    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9921  -22.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6993  -22.8419    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6993  -24.4815    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4169  -23.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4169  -24.0676    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.1312  -24.4803    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0131  -21.0747    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7066  -22.0082    0.0000 C   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
5.63283051146532

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    0.7542   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0417   -1.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0000    1.7958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6708   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    3.4583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6708   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    3.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0042    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4583    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10 19  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  6  2  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 17  1  0     0  0
 23 11  1  0     0  0
 24  5  1  0     0  0
 25 22  1  0     0  0
 26  9  1  0     0  0
 27 13  2  0     0  0
 28 13  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  6  4  1  0     0  0
 33 32  2  0     0  0
 10 18  2  0     0  0
 22 23  2  0     0  0
  5  9  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.67778070526608

><pIC50 value against TTDS00242>
7.67778070526608

$$$$

          11280716012D 1   1.00000     0.00000     0

 74 82  0     1  0            999 V2000
   -0.7833   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    3.3583    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7708    0.6208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4042   -2.7000    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3750   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -3.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6167    2.6833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0167    2.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8042    2.6708    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7833   -2.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2125    2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4042   -3.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.6458    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2292    3.7208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1875   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.4875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7708    1.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6250    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    1.6458    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4917    3.5708    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9708   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    1.6458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6625   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3708    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7750   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -1.6292    0.0000 N   0  0  1  0  0  0           0  0  0
    4.2792    5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1625   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875    4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    4.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -4.1750    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7542   -3.9792    0.0000 H   0  0  0  0  0  0           0  0  0
    0.0042    0.9625    0.0000 H   0  0  0  0  0  0           0  0  0
    0.6167    2.0000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2125    3.0333    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8042    1.9833    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1500    3.7583    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4917    5.0042    0.0000 H   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3 45  1  0     0  0
  4 16  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 28  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15 19  1  0     0  0
 16 10  1  0     0  0
 17  4  1  0     0  0
 18  3  1  0     0  0
 19  7  1  0     0  0
 20 25  1  0     0  0
 21  2  1  0     0  0
 22 13  2  0     0  0
 23 18  1  0     0  0
 17 24  1  6     0  0
 25 14  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 42  1  0     0  0
 29  6  1  0     0  0
 30  5  1  0     0  0
 31 26  1  0     0  0
 32 12  1  0     0  0
 33 24  3  0     0  0
 10 34  1  1     0  0
 35  3  2  0     0  0
 36  3  2  0     0  0
 37 29  1  0     0  0
 38 53  1  0     0  0
 39 57  1  0     0  0
 40 48  2  0     0  0
 41 32  1  0     0  0
 42 23  1  0     0  0
 43 40  1  0     0  0
 44 39  2  0     0  0
 45 56  1  0     0  0
 46 34  1  0     0  0
 47 34  2  0     0  0
 48 47  1  0     0  0
 49 46  2  0     0  0
 50 21  1  0     0  0
 51 38  2  0     0  0
 52 50  1  0     0  0
 53 30  1  0     0  0
 15 54  1  6     0  0
 20 55  1  6     0  0
 56 63  1  0     0  0
 57 52  1  0     0  0
 17 58  1  1     0  0
  2 59  1  1     0  0
  4 60  1  1     0  0
  8 61  1  1     0  0
 62 39  1  0     0  0
 43 63  1  6     0  0
 64 18  1  0     0  0
 65 43  1  0     0  0
 50 66  1  6     0  0
  6 67  1  1     0  0
 12 68  1  6     0  0
 14 69  1  1     0  0
  7 70  1  6     0  0
 11 71  1  1     0  0
  9 72  1  6     0  0
 21 73  1  6     0  0
 50 74  1  1     0  0
 12  4  1  0     0  0
 13 37  1  0     0  0
 49 40  1  0     0  0
 17 41  1  0     0  0
 22 38  1  0     0  0
 14  8  1  0     0  0
 20 11  1  0     0  0
  9  2  1  0     0  0
 21 31  1  1     0  0
M  END

><pIC50 value against TTDS00250>
7.4089353929735

><pIC50 value against TTDS00242>
7.72124639904717

$$$$

          02060813472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.6761   -4.8694    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0587   -5.6038    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8842   -5.6385    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3280   -4.9397    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9403   -4.2044    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1161   -4.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1530   -4.9729    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6084   -5.6603    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6622   -4.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4379   -3.5308    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3207   -6.4343    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4365   -4.6119    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4006   -5.4361    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0953   -5.8775    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8265   -5.4959    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8586   -4.6684    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1631   -4.2307    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5890   -4.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8511   -4.8351    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0603   -6.7025    0.0000 Br  0  0  0  0  0  0           0  0  0
  9  7  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 16 18  1  0     0  0
  8 13  1  0     0  0
  1 19  1  0     0  0
 12  9  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.78914663468511

><pIC50 value against TTDS00242>
7.44369749923271

$$$$

  SciTegic07091215302D

 20 21  0  0  0  0            999 V2000
   -1.3858    0.5539    0.0000 C   0  0
   -2.1003    0.1414    0.0000 C   0  0
   -2.1003   -0.6836    0.0000 C   0  0
   -1.3858   -1.0961    0.0000 C   0  0
   -0.6713   -0.6836    0.0000 N   0  0
   -0.6713    0.1414    0.0000 C   0  0
   -2.8147   -1.0961    0.0000 O   0  0
    0.0432    0.5539    0.0000 C   0  0  1  0  0  0
    0.0432    1.3789    0.0000 C   0  0
    0.7577    0.1414    0.0000 C   0  0  1  0  0  0
    1.4721    0.5539    0.0000 C   0  0
    0.7577   -0.6836    0.0000 C   0  0
    2.1866    0.1413    0.0000 C   0  0
    2.9011    0.5538    0.0000 C   0  0
    2.9011    1.3789    0.0000 C   0  0
    2.1866    1.7914    0.0000 C   0  0
    1.4721    1.3789    0.0000 C   0  0
    3.6155    1.7914    0.0000 O   0  0
    0.7577    1.7914    0.0000 C   0  0
    1.4721   -1.0961    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 10 12  1  1
 11 13  1  0
 11 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
  9 19  1  0
 12 20  1  0
M  END

><pIC50 value against TTDS00250>
7.58502665202918

><pIC50 value against TTDS00242>
7.79588001734407

$$$$

          11280715032D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.7750   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.6583    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3917    1.0208    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7625   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18  8  2  0     0  0
 19 11  2  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 26 24  1  0     0  0
  8  3  1  0     0  0
 14 17  2  0     0  0
 18 20  1  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.19997064075587

><pIC50 value against TTDS00242>
6.19997064075587

$$$$

          11290712382D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   14.2789  -24.1944    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9953  -23.7810    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9925  -22.9505    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2771  -22.5414    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5641  -23.7815    0.0000 N   0  0  3  0  0  0           0  0  0
   13.5653  -22.9526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7773  -22.6952    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2891  -23.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7753  -24.0364    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5236  -21.9102    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0799  -21.2964    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8267  -20.5120    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0192  -20.3447    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4654  -20.9558    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7215  -21.7378    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4674  -23.3637    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0565  -22.6470    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2323  -22.6455    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8179  -23.3599    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2338  -24.0773    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0567  -24.0753    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2787  -25.0194    0.0000 C   0  0  3  0  0  0           0  0  0
   14.2708  -25.8417    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1037  -25.0234    0.0000 F   0  0  0  0  0  0           0  0  0
   13.4537  -25.0180    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7054  -22.5353    0.0000 C   0  0  3  0  0  0           0  0  0
   16.4167  -22.1167    0.0000 F   0  0  0  0  0  0           0  0  0
   16.1222  -23.2473    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2883  -21.8235    0.0000 F   0  0  0  0  0  0           0  0  0
   11.7636  -19.5603    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9929  -23.3598    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5805  -22.6453    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7555  -22.6452    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3431  -21.9306    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5181  -21.9305    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7557  -21.2162    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  8 16  1  0     0  0
  7 10  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  5  1  1  0     0  0
  3 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
 13 30  1  0     0  0
 14 15  2  0     0  0
 19 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  6  7  2  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  7  8  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.80687540164554

><pIC50 value against TTDS00242>
6.38933983691012

$$$$

          11280715412D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.7125   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083   -3.9875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7208   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125    0.9750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7000    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 26  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
 24 23  2  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29  9  1  0     0  0
 30  9  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
  3  4  2  0     0  0
 24 22  1  0     0  0
 19 20  1  0     0  0
 16 17  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.376

><pIC50 value against TTDS00242>
8.538

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.5875   -3.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8667   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1542   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375    2.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3000   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375    2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 20  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15  6  2  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25  9  1  0     0  0
 26  9  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 32 27  1  0     0  0
  3  4  2  0     0  0
 31 30  1  0     0  0
 16 18  1  0     0  0
 14 15  1  0     0  0
 32 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.49485002168009

><pIC50 value against TTDS00242>
7.783

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.9500   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6708   -2.0917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3833   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    2.8708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6708   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3833   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583    1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3708    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500    3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0708    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 27  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 15  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 11  2  0     0  0
 20  8  2  0     0  0
 21  2  1  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 12 16  1  0     0  0
  3  4  2  0     0  0
 22 25  2  0     0  0
 19 20  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.705

><pIC50 value against TTDS00242>
8.58502665202918

$$$$

          11280715512D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -3.8729    1.0978    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8741    0.2722    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1606   -0.1399    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1624    1.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4485    1.1015    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4496    0.2747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7381   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0209    0.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7358    1.5162    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0207    1.0981    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3032    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2996    2.3364    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0195    2.7525    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7340    2.3401    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3087   -0.1406    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5874   -0.1390    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4145    2.7462    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4080    1.0935    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.30980391997149

><pIC50 value against TTDS00242>
5.93181413825384

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.0446   -8.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -9.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -9.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -8.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -8.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -9.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -9.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -9.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -7.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -6.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -6.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -6.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -6.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -5.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -9.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -4.8189    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -4.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 14  2  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.06048074738138

><pIC50 value against TTDS00242>
6.44369749923271

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    4.9292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  8  2  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
  2  5  2  0     0  0
  9 15  2  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.79588001734407

><pIC50 value against TTDS00242>
7.65757731917779

$$$$

          11280715462D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    5.0042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  2  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16  2  1  0     0  0
 17 18  1  0     0  0
 18  8  2  0     0  0
  3  4  1  0     0  0
 16 17  2  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.23657200643706

><pIC50 value against TTDS00242>
7.65757731917779

$$$$

          11280715332D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.0542   -3.0000    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6292   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -2.5917    0.0000 O   0  5  0  0  0  0           0  0  0
    1.0542   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 12  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  9  2  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
  7 11  1  0     0  0
 19 18  1  0     0  0
M  CHG  2   1   1   5  -1
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714512D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10 13  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13 11  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
  5  4  1  0     0  0
  9 10  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.51999305704285

><pIC50 value against TTDS00242>
6.82973828460504

$$$$

  SciTegic10041218112D

 32 35  0  0  1  0            999 V2000
    9.8082   -5.0650    0.0000 C   0  0  2  0  0  0
    9.0871   -6.2994    0.0000 C   0  0  1  0  0  0
    9.7934   -5.8866    0.0000 C   0  0  2  0  0  0
    8.3729   -5.8907    0.0000 C   0  0  1  0  0  0
    7.6552   -6.3035    0.0000 C   0  0
    9.0882   -4.6506    0.0000 C   0  0
    8.3705   -5.0634    0.0000 C   0  0  2  0  0  0
    7.6576   -7.1364    0.0000 C   0  0
    9.0895   -7.1323    0.0000 C   0  0
   10.5815   -6.1525    0.0000 C   0  0
    6.9352   -5.8948    0.0000 C   0  0
   10.5890   -4.8174    0.0000 C   0  0  2  0  0  0
    6.2375   -1.3612    0.0000 C   0  0
    8.3776   -7.5451    0.0000 C   0  0
    6.9399   -7.5493    0.0000 C   0  0
   11.0702   -5.4893    0.0000 C   0  0
    6.9552   -0.9484    0.0000 O   0  0
    6.2399   -2.1827    0.0000 N   0  0
    6.2370   -7.1405    0.0000 C   0  0
    6.2346   -6.3190    0.0000 C   0  0
    9.8001   -4.2435    0.0000 C   0  0
   10.8493   -4.0351    0.0000 O   0  0
    7.6504   -4.6433    0.0000 C   0  0
    5.5323   -0.1309    0.0000 Br  0  0
    5.5307   -7.5533    0.0000 O   0  0
    5.5289   -0.9525    0.0000 C   0  0
    6.9428   -2.5915    0.0000 C   0  0
    7.6594   -3.8218    0.0000 C   0  0
    6.9452   -3.4130    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  0
  4  7  1  0
  5  4  1  0
  6  1  1  0
  7  6  1  0
  8  5  2  0
  9  2  1  0
 10  3  1  0
 11  5  1  0
 12  1  1  0
 13 18  1  0
 14  9  1  0
 15  8  1  0
 16 12  1  0
 17 13  2  0
 18 27  1  0
 19 20  1  0
 20 11  2  0
  1 21  1  1
 12 22  1  1
  7 23  1  1
 24 26  1  0
 25 19  1  0
 26 13  1  0
 27 29  1  0
 28 23  1  0
 29 28  1  0
 10 16  1  0
  2  4  1  0
  8 14  1  0
 15 19  2  0
  4 30  1  6
  2 31  1  1
  3 32  1  6
M  END

><pIC50 value against TTDS00250>
6.49485002168009

><pIC50 value against TTDS00242>
6.49485002168009

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.6458    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.7875    1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9 12  3  0     0  0
 10  8  2  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 11  2  0     0  0
 14 11  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
  3  5  1  0     0  0
  7 10  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.10237290870956

><pIC50 value against TTDS00242>
6.20411998265593

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -0.9441   -2.2752    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9441   -3.0951    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3725   -3.0951    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6394   -3.4899    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0867   -3.4899    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1545   -2.0196    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6394   -1.8584    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3725   -2.2752    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1545   -3.3433    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3115   -2.6888    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6394   -4.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0867   -4.3203    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3725   -4.7340    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9441   -1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0867   -2.6741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7935   -3.0951    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7935   -4.7340    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5108   -3.4899    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5108   -4.3203    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.2249   -4.7329    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1090   -1.3286    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8031   -2.2599    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5360   -2.6378    0.0000 F   0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.42021640338319

><pIC50 value against TTDS00242>
6.20620961530918

$$$$

  SciTegic03291108532D

 17 19  0  0  0  0            999 V2000
    0.8853   -1.3909    0.0000 S   0  0
   -1.1689   -0.7235    0.0000 S   0  0
    2.6077   -1.4379    0.0000 O   0  0
    4.6657    0.7917    0.0000 O   0  0
    2.6077   -0.0090    0.0000 N   0  0
    0.1006   -1.1360    0.0000 C   0  0
    0.1006   -0.3110    0.0000 C   0  0
    1.3702   -0.7235    0.0000 C   0  0
    0.8853   -0.0560    0.0000 C   0  0
    2.1952   -0.7235    0.0000 C   0  0
   -0.6840   -1.3909    0.0000 C   0  0
   -0.6840   -0.0560    0.0000 C   0  0
    3.8452    0.7055    0.0000 C   0  0
    3.4327   -0.0090    0.0000 C   0  0
    3.5096    1.4592    0.0000 C   0  0
    4.8372    1.5987    0.0000 C   0  0
    4.1227    2.0112    0.0000 C   0  0
  1  6  1  0
  1  8  1  0
  2 11  1  0
  2 12  1  0
  3 10  2  0
  4 13  1  0
  4 16  1  0
  5 10  1  0
  5 14  1  0
  6  7  2  0
  6 11  1  0
  7  9  1  0
  7 12  1  0
  8  9  2  0
  8 10  1  0
 13 14  1  0
 13 15  2  0
 15 17  1  0
 16 17  2  0
M  END

><pIC50 value against TTDS00250>
7.4342050315717

><pIC50 value against TTDS00242>
5.02625348661083

$$$$

          11280715092D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    1.1417   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 12  3  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16  4  1  0     0  0
 17  3  2  0     0  0
 18 11  2  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 10  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
  8  4  2  0     0  0
  7  9  1  0     0  0
 20 18  1  0     0  0
 19 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.87289520163519

><pIC50 value against TTDS00242>
5.80966830182971

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
    4.9655  -17.7002    0.0000 C   0  0
    4.9643  -18.5263    0.0000 C   0  0
    5.6779  -18.9385    0.0000 C   0  0
    5.6761  -17.2882    0.0000 C   0  0
    6.3904  -17.6967    0.0000 C   0  0
    6.3938  -18.5284    0.0000 C   0  0
    7.1118  -18.9390    0.0000 O   0  0
    7.8310  -18.5225    0.0000 C   0  0  1  0  0  0
    8.3495  -15.8868    0.0000 O   0  0
    7.8284  -17.6956    0.0000 C   0  0
    7.1050  -17.2755    0.0000 C   0  0
    6.9771  -16.4120    0.0000 C   0  0
    7.5268  -15.8257    0.0000 C   0  0
    8.8412  -16.5428    0.0000 C   0  0
    8.6082  -17.3773    0.0000 C   0  0
    9.2137  -17.9941    0.0000 C   0  0
   10.0524  -17.7777    0.0000 C   0  0
   10.2822  -16.9390    0.0000 C   0  0
    9.6750  -16.3258    0.0000 C   0  0
   11.1234  -16.7183    0.0000 O   0  0
    8.5453  -18.9327    0.0000 C   0  0
    8.5435  -19.7564    0.0000 C   0  0
    9.2568  -20.1665    0.0000 C   0  0
    9.9702  -19.7531    0.0000 C   0  0
    9.9658  -18.9252    0.0000 C   0  0
    9.2518  -18.5187    0.0000 C   0  0
   10.6850  -20.1623    0.0000 O   0  0
   11.3968  -19.7480    0.0000 C   0  0
   12.1116  -20.1572    0.0000 C   0  0
   12.8234  -19.7429    0.0000 N   0  0
   13.5365  -20.1568    0.0000 C   0  0
   14.2462  -19.7460    0.0000 C   0  0
   14.2476  -18.9221    0.0000 C   0  0
   13.5329  -18.5105    0.0000 C   0  0
   12.8170  -18.9231    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  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 TTDS00250>
7.00436480540245

><pIC50 value against TTDS00242>
8.23657200643706

$$$$

          02060813472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.1332   -5.6174    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1321   -6.4446    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8470   -6.8575    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5634   -6.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5606   -5.6137    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8452   -5.2045    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8427   -4.3795    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8487   -7.6804    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8468   -9.3300    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5638   -8.9132    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5608   -8.0902    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1318   -8.9165    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1282   -8.0942    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6550   -7.8437    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1352   -8.5110    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6490   -9.1739    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8477  -10.1551    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5626  -10.5668    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5635  -11.3919    0.0000 O   0  0  0  0  0  0           0  0  0
 12  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  3  8  1  0     0  0
 12 13  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  8 13  2  0     0  0
  9 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.0764  -16.0957    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7923  -16.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7923  -17.3332    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0764  -17.7457    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3647  -17.3332    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3511  -17.7457    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0670  -17.3332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0670  -16.5082    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3511  -16.0957    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3647  -16.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0764  -18.5707    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5082  -17.7457    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2199  -17.3332    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9357  -17.7457    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9357  -18.5707    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2199  -18.9832    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5082  -18.5707    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6516  -18.9832    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7829  -16.0957    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3511  -18.5707    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0670  -18.9832    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 15 18  1  0     0  0
  3 12  1  0     0  0
  8 19  1  0     0  0
 20 21  1  0     0  0
  6 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.27572413039921

><pIC50 value against TTDS00242>
5.6458915608526

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    1.7917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  5  2  0     0  0
 15 18  1  0     0  0
 16 11  2  0     0  0
 17 12  2  0     0  0
 18 13  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
  7  6  2  0     0  0
  4  8  1  0     0  0
 17 16  1  0     0  0
 15 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.49485002168009

><pIC50 value against TTDS00242>
6.25570701687732

$$$$

          11280715282D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.6000   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8792   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -4.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042   -4.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3042   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 15  1  0     0  0
 14 20  2  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 16 13  2  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.79588001734407

><pIC50 value against TTDS00242>
6.33348201944512

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    1.2292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.9458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8125   -0.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3042   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250    2.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2083    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 24  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  8  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 12  1  0     0  0
 28 12  1  0     0  0
 29 17  2  0     0  0
 30 18  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
 10 13  2  0     0  0
 30 29  1  0     0  0
 16 21  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.26841123481326

><pIC50 value against TTDS00242>
7.5654310959658

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -5.2460  -26.3869    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2473  -27.2131    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5354  -27.6254    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5373  -25.9747    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8204  -26.3828    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8198  -27.2085    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0343  -27.4632    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0352  -26.1272    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5505  -26.8005    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7296  -26.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3871  -25.9630    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8717  -25.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6990  -25.3712    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5326  -24.5391    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9612  -27.6240    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1463  -27.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1811  -24.7035    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5614  -28.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1528  -28.9348    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5678  -29.6463    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0006  -24.7871    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4827  -24.1192    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 17 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.9583    0.8458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9458   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583    0.4500    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2583   -0.3375    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6333    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.3125    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3083    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6625    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 28  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 16  1  0     0  0
 21 25  2  0     0  0
 22 27  2  0     0  0
 23 18  2  0     0  0
 24 14  2  0     0  0
 25 15  1  0     0  0
 26 12  2  0     0  0
 27 13  1  0     0  0
 28 32  1  0     0  0
 29 22  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 29  1  0     0  0
 20 33  1  1     0  0
  4  2  1  0     0  0
 11 23  1  0     0  0
 24 21  1  0     0  0
 26 22  1  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.09151498112135

><pIC50 value against TTDS00242>
8.76955107862173

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 19  1  0     0  0
 21  6  1  0     0  0
 22 18  1  0     0  0
 23 10  2  0     0  0
 24 11  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 11  1  0     0  0
 12 13  1  0     0  0
 29 24  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.98422124361096

><pIC50 value against TTDS00242>
5.98422124361096

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.6292   -1.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0958   -1.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8083   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    1.7958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    3.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    4.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9583   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 22  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17 20  2  0     0  0
 18 19  1  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25 14  1  0     0  0
 26 10  1  0     0  0
 27  5  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 23  1  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
  6  3  1  0     0  0
 32 24  1  0     0  0
 12 18  2  0     0  0
 25 26  2  0     0  0
  8 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.09691001300806

><pIC50 value against TTDS00242>
7.5016894462104

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.7042    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  6  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 18  1  0     0  0
 16 25  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 27  1  0     0  0
 24  8  1  0     0  0
 25 21  1  0     0  0
 26 12  1  0     0  0
 27 30  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
  4  5  1  0     0  0
  8 13  1  0     0  0
 15 17  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.30102999566398

><pIC50 value against TTDS00242>
6.56863623584101

$$$$

  CDK    9/16/09,10:0

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.1361    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497    0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5662    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7019    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6992    2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    2.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4116    2.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    2.5711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
7.72124639904717

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.9458    0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9333   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583    0.3625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2458   -0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3083    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.4250    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3083   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6625    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    1.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 25  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19 24  1  0     0  0
 20 17  2  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 16  2  0     0  0
 25 30  1  0     0  0
 26  7  1  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 11 33  1  1     0  0
 34 11  1  0     0  0
  4  2  1  0     0  0
 12 20  1  0     0  0
 22 18  2  0     0  0
 23 19  2  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.87289520163519

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          08180812472D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    4.4500   -1.5795    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1692   -1.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1661   -0.3352    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4480    0.0737    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7370   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7383   -0.3376    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9502   -0.0801    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4617   -0.7501    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9480   -1.4216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4447    0.8987    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8841   -1.5780    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1048    1.3874    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7700    1.3822    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0218    2.1678    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8437    2.1703    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5981   -1.1649    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3129   -1.5767    0.0000 C   0  0  0  0  0  0           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
  5  6  2  0     0  0
  2 11  1  0     0  0
 10 12  1  0     0  0
  1  2  2  0     0  0
  5  1  1  0     0  0
 12 15  1  0     0  0
 14 13  1  0     0  0
 13 10  2  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          02060813472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -4.0607   -4.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6780   -5.1283    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8526   -5.1631    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4088   -4.4643    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7964   -3.7289    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6207   -3.6978    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5838   -4.4975    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1284   -5.1849    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0746   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2988   -3.0553    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4161   -5.9589    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3002   -4.1365    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3362   -4.9607    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3585   -5.4021    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0896   -5.0204    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1218   -4.1929    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4264   -3.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8522   -3.8079    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8856   -4.3597    0.0000 O   0  0  0  0  0  0           0  0  0
 12  9  1  0     0  0
  9  7  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 16 18  1  0     0  0
  8 13  1  0     0  0
  1 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.70333480973847

><pIC50 value against TTDS00242>
7.07572071393812

$$$$

  CDK    9/16/09,10:0

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.2598   -4.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -4.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -3.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -4.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -5.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -2.8580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -4.0855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
  6 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.31875876262441

><pIC50 value against TTDS00242>
7.72124639904717

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.8277  -12.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266  -12.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5414  -13.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5396  -11.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2550  -12.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2552  -12.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0457  -13.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5340  -12.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453  -11.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3558  -12.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679  -13.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5921  -13.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0052  -12.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880  -11.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652  -11.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1132  -11.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977  -11.0070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8302  -12.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.18045606445813

><pIC50 value against TTDS00242>
5.80410034759077

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
   12.2652   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641   -6.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9771   -5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925   -6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6973   -6.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4848   -7.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9667   -6.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4763   -5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8841   -5.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7013   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721   -3.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4678   -4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182   -4.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7104   -5.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1258   -5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9490   -5.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3549   -5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9372   -4.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5493   -7.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1799   -5.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.76955107862173

><pIC50 value against TTDS00242>
7.30980391997149

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    4.3299    0.9071    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3287    0.0809    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0425   -0.3314    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0407    1.3192    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7550    0.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7538    0.0834    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4658   -0.3289    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1835    0.0814    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4681    1.3256    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1836    0.9073    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9015    1.3177    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9051    2.1462    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1849    2.5627    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4699    2.1499    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8960   -0.3321    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6149   -0.3304    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6195    2.5563    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0383    2.1430    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0442   -1.1552    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  4 18  1  0     0  0
  8 10  1  0     0  0
  3 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.56863623584101

><pIC50 value against TTDS00242>
6.31158017799729

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14 12  2  0     0  0
 15  5  1  0     0  0
 16 18  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
 10 16  1  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.27572413039921

><pIC50 value against TTDS00242>
6.60906489289662

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    2.9884   -4.8347    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9873   -5.6615    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7017   -6.0741    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4177   -5.6611    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4149   -4.8310    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6999   -4.4221    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1274   -4.4160    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0141   -3.4229    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2082   -3.5975    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4290   -4.1354    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8783   -4.7482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1340   -5.5293    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9400   -5.6989    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4898   -5.0812    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2311   -4.3024    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2730   -6.0732    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5944   -3.0456    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6781   -2.2260    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9238   -1.8909    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3720   -2.5048    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7854   -3.2191    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3913   -1.8124    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  9 17  1  0     0  0
 17 18  1  0     0  0
 10  8  1  0     0  0
  8  9  2  0     0  0
  9  7  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
  4  5  1  0     0  0
 18 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55129368009492

><pIC50 value against TTDS00242>
5.53165266958784

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    0.0042   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.3542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7833   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    0.4083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2958    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  3  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 20  1  0     0  0
 12  6  1  0     0  0
 13 28  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 21  2  0     0  0
 20 23  2  0     0  0
 21 10  1  0     0  0
 22 26  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
  9 19  1  0     0  0
 20 24  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
8.09691001300806

$$$$

  SciTegic01161211243D

 33 36  0  0  0  0            999 V2000
    1.7138    1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138   -1.2033    0.0000 S   0  0
    2.1812    2.6271    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
    1.1810    3.7461    0.0000 C   0  0
   -1.8869   11.0688    0.0000 N   0  0
    3.3558    2.8728    0.0000 O   0  0
    1.6468    5.1720    0.0000 C   0  0
   -0.2868    3.4366    0.0000 C   0  0
   -0.8229    5.9788    0.0000 C   0  0
   -1.2887    4.5530    0.0000 C   0  0
    0.6449    6.2883    0.0000 C   0  0
   14.8936    4.1771    0.0000 Cl  0  0
   -1.8230    7.0978    0.0000 O   0  0
   -2.3550    9.6428    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -1.3549    8.5238    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -2.8849   12.1886    0.0000 C   0  0
   -0.4181   11.3732    0.0000 C   0  0
    4.9397   -1.2009    0.0000 C   0  0
    4.7275    1.3885    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
    0.0527   12.7975    0.0000 C   0  0
   -2.4141   13.6128    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    6.2225    1.5110    0.0000 C   0  0
    6.4347   -1.0783    0.0000 C   0  0
    7.0761    0.2776    0.0000 C   0  0
   -0.9453   13.9173    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  1  0
  2  7  1  0
  4  8  1  0
  4 10  2  0
  8 11  2  0
  8 12  1  0
 12 14  2  0
 13 14  1  0
 11 15  1  0
 13 15  2  0
 13 17  1  0
  9 18  1  0
  5 19  2  0
 17 20  1  0
 18 20  1  0
  6 21  2  0
  9 22  1  0
  9 23  1  0
  7 24  2  0
  7 25  1  0
 19 26  1  0
 23 27  1  0
 22 28  1  0
 21 29  1  0
 26 29  2  0
 25 30  2  0
 24 31  1  0
 30 32  1  0
 31 32  2  0
 27 33  1  0
 28 33  1  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.52287874528034

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.6625    1.8250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6625    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9500    1.4208    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9500    0.5875    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3833    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.1500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2333    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2000    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8 13  1  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 12  1  0     0  0
 21 25  1  0     0  0
 22 18  2  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 20 31  1  1     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
  2  4  1  0     0  0
 22 11  1  0     0  0
 21 26  2  0     0  0
 19 24  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.04095860767891

><pIC50 value against TTDS00242>
8.20065945054642

$$$$

          11280715502D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   11.5509    0.6656    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5497   -0.1604    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2635   -0.5726    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2617    1.0778    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9758    0.6692    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9747   -0.1578    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6865   -0.5702    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4041   -0.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6889    1.0842    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4043    0.6658    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1220    1.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1256    1.9047    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4054    2.3210    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6907    1.9082    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8362   -0.5717    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8400    2.3147    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2651   -1.3963    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8335    0.6613    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.05551732784983

><pIC50 value against TTDS00242>
5.33629907461035

$$$$

  SciTegic01161211243D

 52 55  0  0  0  0            999 V2000
    8.5992    2.1438    0.0000 C   0  0
   12.2120    7.3963    0.0000 C   0  0
   12.0472   13.7692    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    8.6164    0.6439    0.0000 N   0  0
   13.1075    6.1929    0.0000 N   0  0
   13.4790   13.3220    0.0000 N   0  0
    9.7994    3.0407    0.0000 C   0  0
   12.6557    8.8273    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
   10.8255    5.4296    0.0000 C   0  0
   12.0816   11.3631    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0
    7.1675    2.5910    0.0000 C   0  0
   10.7908    6.9165    0.0000 C   0  0
   11.1795   12.5456    0.0000 C   0  0
    4.0872    0.0382    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    7.1952    0.1641    0.0000 C   0  0
   12.2398    4.9694    0.0000 C   0  0
   13.4962   11.8221    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   11.6371    9.9296    0.0000 N   0  0
    9.6233    4.5312    0.0000 N   0  0
   11.5650   15.1877    0.0000 C   0  0
    4.8208    1.3475    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
    7.6550   18.6157    0.0000 C   0  0
   10.9019    2.5671    0.0000 O   0  0
   13.8260    9.0923    0.0000 O   0  0
    6.4781   18.8500    0.0000 N   0  0
   -3.6217    1.4865    0.0000 N   0  0
    4.7008   -0.9930    0.0000 O   0  0
    8.1380   17.1948    0.0000 C   0  0
   12.3561   16.0900    0.0000 O   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   10.0930   15.4807    0.0000 N   0  0
    8.4461   19.5180    0.0000 N   0  0
    9.6100   16.9017    0.0000 C   0  0
   14.3074    6.2066    0.0000 C   0  0
    9.5952   -0.0504    0.0000 C   0  0
   14.4417   14.0385    0.0000 C   0  0
   17.1830    9.1155    0.0000 Cl  0  0
   -4.9575    4.9246    0.0000 Cl  0  0
   -7.2559    0.8558    0.0000 Cl  0  0
   -4.9153    0.7255    0.0000 C   0  0
   -3.6376    2.9873    0.0000 C   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -4.9448    3.7247    0.0000 C   0  0
  1  5  1  0
  2  6  1  0
  3  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  1 14  2  0
 13 14  1  0
  2 15  2  0
 11 15  1  0
  3 16  2  0
 12 16  1  0
  4 17  1  0
  4 18  2  0
  5 19  1  0
 13 19  2  0
  6 20  1  0
 11 20  2  0
  7 21  1  0
 12 21  2  0
 18 22  1  0
  9 23  1  0
 12 23  1  0
  8 24  1  0
 11 24  1  0
  3 25  1  0
 13 26  1  0
 17 26  1  0
 10 27  1  0
 22 27  2  0
 22 29  1  0
 28 29  2  0
  8 31  2  0
  9 32  2  0
 30 33  2  0
 28 34  1  0
 17 35  2  0
 30 36  1  0
 25 37  2  0
 27 38  1  0
 28 39  1  0
 38 39  2  0
 25 40  1  0
 30 41  1  0
 36 42  1  0
 40 42  1  0
  6 43  1  0
  5 44  1  0
  7 45  1  0
 34 49  1  0
 34 50  1  0
 48 51  1  0
 49 51  1  0
 47 52  1  0
 50 52  1  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
9

$$$$

  SciTegic01161211222D

 18 19  0  0  0  0            999 V2000
   12.8833  -22.4292    0.0000 C   0  0
   13.5978  -22.0167    0.0000 C   0  0
   14.3123  -22.4292    0.0000 C   0  0
   14.3123  -23.2542    0.0000 C   0  0
   15.0267  -22.0167    0.0000 C   0  0
   15.7399  -22.4336    0.0000 C   0  0
   16.4539  -22.0218    0.0000 C   0  0
   16.4543  -21.1959    0.0000 C   0  0
   15.7348  -20.7836    0.0000 C   0  0
   15.0238  -21.1978    0.0000 C   0  0
   12.1693  -22.0137    0.0000 C   0  0
   11.4553  -22.4255    0.0000 C   0  0
   11.4549  -23.2514    0.0000 C   0  0
   12.1744  -23.6638    0.0000 C   0  0
   12.8854  -23.2496    0.0000 C   0  0
   14.3169  -24.0748    0.0000 N   0  0
   17.1682  -20.7825    0.0000 O   0  0
   10.7410  -23.6649    0.0000 O   0  0
  3  5  1  0
  9 10  2  0
 10  5  1  0
  2  3  1  0
  1 11  2  0
  5  6  2  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
 15  1  1  0
  7  8  2  0
  4 16  3  0
  8 17  1  0
  8  9  1  0
 13 18  1  0
M  END

><pIC50 value against TTDS00250>
9.14874165128093

><pIC50 value against TTDS00242>
8.46852108295774

$$$$

          11280715432D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    0.4542    0.9583    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2583    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792    1.3750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2583    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9708    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2083   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  1  8  1  6     0  0
  9 20  1  0     0  0
 10  5  2  0     0  0
  4 11  1  6     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 15  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 14  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 11  1  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 16 17  2  0     0  0
  7  5  1  0     0  0
 14 10  1  0     0  0
 32 30  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.24412514432751

><pIC50 value against TTDS00242>
7.4089353929735

$$$$

          11280715072D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.1458    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14 16  1  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
  4  5  1  0     0  0
 13  9  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.92081875395237

><pIC50 value against TTDS00242>
5.85387196432176

$$$$

          11280715132D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    3.0042   -5.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -4.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5792   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  2  0     0  0
 22 18  2  0     0  0
 23 20  1  0     0  0
  3  4  1  0     0  0
 19 23  2  0     0  0
 12 11  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.31158017799729

><pIC50 value against TTDS00242>
7.51286162452281

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   10.4515  -24.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1641  -24.2884    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8803  -24.6979    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8805  -25.5253    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6674  -25.7807    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1659  -25.9431    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4529  -25.5289    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8386  -26.0791    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1720  -26.8333    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9922  -26.7492    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6670  -24.4421    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1518  -25.1092    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9699  -25.0222    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3045  -24.2687    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8147  -23.6014    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9982  -23.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1467  -22.8452    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5604  -25.8195    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5099  -23.0257    0.0000 Br  0  0  0  0  0  0           0  0  0
   14.3863  -25.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8003  -25.1060    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.26760624017703

><pIC50 value against TTDS00242>
6.17848647159523

$$$$

  SciTegic01161211252D

 31 35  0  0  0  0            999 V2000
   17.1528   -6.5767    0.0000 C   0  0
   17.1517   -7.4017    0.0000 C   0  0
   17.8644   -7.8133    0.0000 C   0  0
   17.8626   -6.1651    0.0000 C   0  0
   18.5759   -6.5731    0.0000 C   0  0
   18.5793   -7.4037    0.0000 C   0  0
   19.2964   -7.8138    0.0000 O   0  0
   20.0148   -7.3978    0.0000 C   0  0
   20.5325   -4.7654    0.0000 O   0  0
   20.0122   -6.5720    0.0000 C   0  0
   19.2896   -6.1525    0.0000 C   0  0
   19.1618   -5.2900    0.0000 C   0  0
   19.7108   -4.7044    0.0000 C   0  0
   21.0235   -5.4206    0.0000 C   0  0
   20.7909   -6.2540    0.0000 C   0  0
   21.3956   -6.8701    0.0000 C   0  0
   22.2332   -6.6540    0.0000 C   0  0
   22.4627   -5.8164    0.0000 C   0  0
   21.8564   -5.2040    0.0000 C   0  0
   23.3029   -5.5960    0.0000 O   0  0
   20.7280   -7.8075    0.0000 C   0  0
   20.7263   -8.6302    0.0000 C   0  0
   21.4387   -9.0398    0.0000 C   0  0
   22.1511   -8.6268    0.0000 C   0  0
   22.1467   -7.8000    0.0000 C   0  0
   21.4336   -7.3941    0.0000 C   0  0
   22.8651   -9.0356    0.0000 O   0  0
   23.5760   -8.6218    0.0000 C   0  0
   24.2898   -9.0305    0.0000 C   0  0
   16.4390   -7.8124    0.0000 O   0  0
   25.0007   -8.6167    0.0000 O   0  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  0
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
 29 31  1  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
6.50863830616573

$$$$

          11280714462D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    7.4000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -6.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -7.1042    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  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30102999566398

><pIC50 value against TTDS00242>
6.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    4.5375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  8  2  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
  2  5  2  0     0  0
  9 15  2  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          01230816052D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   12.3459    0.1559    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3446   -0.6718    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0576   -1.0846    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0556    0.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7737    0.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7748   -0.6675    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4907   -1.0785    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2061   -0.6632    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2011    0.1673    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4845    0.5745    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9104    0.5845    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6279    0.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3392    0.5914    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3344    1.4171    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6122    1.8249    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9038    1.4061    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6296   -1.0832    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4799    1.3995    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7630    1.8080    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7606    2.6318    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0447    3.0403    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3316    2.6237    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3389    1.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0554    1.3897    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6143    3.0311    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9027    2.6137    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1854    3.0212    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4738    2.6037    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7595    3.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0572    2.5936    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0557    1.7681    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7685    1.3585    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4828    1.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0561    0.1830    0.0000 F   0  0  0  0  0  0           0  0  0
  9 11  1  0     0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 13 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.79588001734407

><pIC50 value against TTDS00242>
9.74472749489669

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   -1.9833   -0.5875    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9833    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.0000    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5958   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8083    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -0.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1667   -1.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9708    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.5500    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.6833   -0.1750    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  4  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14 22  1  0     0  0
 15 19  1  0     0  0
 16 20  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 21  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
  4 29  1  6     0  0
  1 30  1  6     0  0
  9  8  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.32790214206428

><pIC50 value against TTDS00242>
5.73992861201492

$$$$

  SciTegic01161211243D

 35 38  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -5.7486   -7.6082    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    8.2762   -0.2625    0.0000 Cl  0  0
   16.4867   -1.5700    0.0000 Cl  0  0
   -1.8093   -7.1045    0.0000 O   0  0
   -4.2796   -7.9153    0.0000 C   0  0
   -3.3560    1.3452    0.0000 O   0  0
   -3.2783   -6.7973    0.0000 C   0  0
   -6.7510   -8.7241    0.0000 C   0  0
   -6.2141   -6.1821    0.0000 C   0  0
   -7.6817   -5.8722    0.0000 C   0  0
   -8.2186   -8.4141    0.0000 C   0  0
   -8.6840   -6.9882    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  2  0
 10 16  1  0
  8 17  1  0
  9 18  1  0
 17 18  2  0
 14 21  1  0
 19 21  2  0
 13 22  2  0
 19 22  1  0
 15 23  1  0
 20 23  2  0
 16 24  2  0
 20 24  1  0
 19 25  1  0
 20 27  1  0
 11 28  1  0
 17 29  1  0
 27 30  1  0
 28 30  1  0
 11 31  1  0
 11 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
9

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.2382  -19.1508    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2371  -19.9776    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9515  -20.3903    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9497  -18.7383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6647  -19.1472    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6635  -19.9751    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3760  -20.3879    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0942  -19.9771    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3783  -18.7319    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0944  -19.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8129  -18.7398    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8165  -17.9106    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0957  -17.4939    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3801  -17.9069    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5228  -20.3894    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5315  -17.5002    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9532  -21.2148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0880  -20.7998    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3708  -21.2066    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5251  -19.1551    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6666  -17.4940    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
 11 20  1  0     0  0
  9 10  2  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
6.88941028970075

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.4917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -1.3667    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.9208    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 14  2  0     0  0
 16 18  1  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
  6  5  1  0     0  0
 11 16  2  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
6.70774392864352

$$$$

          11280715082D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    3.1042   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6375   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1375   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  7  8  1  0     0  0
  4  5  1  0     0  0
 17 15  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          11280715542D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
    7.4878  -21.2090    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2015  -20.7949    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9145  -21.2058    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9189  -22.0308    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7034  -22.2817    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6963  -20.9469    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1861  -21.6129    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0048  -21.5259    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3398  -20.7698    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8539  -20.0999    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292  -20.1899    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1865  -19.3498    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2031  -22.4494    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4833  -22.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8728  -22.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2098  -23.3466    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0320  -23.2556    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5910  -22.2718    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5406  -19.5235    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2228  -22.9519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6276  -23.6108    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2595  -24.2908    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8721  -18.7704    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  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  1     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 20 21  1  0     0  0
 13  4  1  0     0  0
 21 22  1  0     0  0
  3  2  1  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
6.40782324260413

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.3667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 13  7  2  0     0  0
 11  9  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
7.07572071393812

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.7167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    1.4958    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0042   -0.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2875   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 14  8  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 12  2  0     0  0
 18 14  2  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 10  6  2  0     0  0
  9  8  1  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
7.98716277529483

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
   -3.6797   -5.3888    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9275   -5.0557    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2624   -5.5339    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3468   -6.3557    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5927   -6.6927    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0986   -6.6996    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7665   -6.2108    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1819   -7.4797    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3574   -7.4829    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4529   -5.3613    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0384   -6.0774    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2167   -6.0759    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1922   -5.3637    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2243   -4.6490    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0477   -4.6546    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1869   -3.9314    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7036   -6.8282    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4588   -3.9370    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.8771   -8.1503    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1863   -7.4938    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4349   -6.6945    0.0000 N   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
 10  3  1  0     0  0
  6  7  2  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  6     0  0
 15 18  1  0     0  0
  9 19  1  0     0  0
  1  7  1  0     0  0
 17 20  1  0     0  0
  6  4  1  0     0  0
  7 21  1  0     0  0
 21  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  2  23  24
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
7.08618614761628

$$$$

          11280716012D 1   1.00000     0.00000     0

 73 81  0     1  0            999 V2000
   -0.0333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    3.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1917   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1458    2.6458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7583    2.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0792    2.6333    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0333   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4667    2.2833    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1917   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6375   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    1.5833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4792    3.7083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6000    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.5833    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7750    3.5458    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5958    1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2500   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9833    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.5250    0.0000 N   0  0  1  0  0  0           0  0  0
   -3.2208    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167    5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    4.3125    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4750   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042    3.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5417   -3.9375    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.7625    0.8708    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.1500    1.9333    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4667    3.0083    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0792    1.9208    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4542    3.7333    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7792    5.0292    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 28  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 27  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 43  1  0     0  0
 18  6  1  0     0  0
 19 25  1  0     0  0
 20  2  1  0     0  0
 21 17  1  0     0  0
 22 12  2  0     0  0
 23 21  1  0     0  0
 16 24  1  6     0  0
 25 13  1  0     0  0
 26  8  1  0     0  0
 27 23  1  0     0  0
 28 41  1  0     0  0
 29  5  1  0     0  0
 30  4  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 33 24  3  0     0  0
  9 34  1  1     0  0
 35 29  1  0     0  0
 36 52  1  0     0  0
 37 55  1  0     0  0
 38 47  1  0     0  0
 39 32  1  0     0  0
 40 17  2  0     0  0
 41 23  1  0     0  0
 42 38  1  0     0  0
 43 61  1  0     0  0
 44 37  2  0     0  0
 45 34  2  0     0  0
 46 34  1  0     0  0
 47 46  2  0     0  0
 48 45  1  0     0  0
 49 20  1  0     0  0
 50 36  2  0     0  0
 51 49  1  0     0  0
 52 30  1  0     0  0
 14 53  1  6     0  0
 19 54  1  6     0  0
 55 51  1  0     0  0
 16 56  1  1     0  0
  2 57  1  1     0  0
  3 58  1  1     0  0
  7 59  1  1     0  0
 60 37  1  0     0  0
 61 63  1  0     0  0
 62 21  1  0     0  0
 42 63  1  6     0  0
 64 42  1  0     0  0
 49 65  1  6     0  0
  5 66  1  1     0  0
 11 67  1  6     0  0
 13 68  1  1     0  0
  6 69  1  6     0  0
 10 70  1  1     0  0
  8 71  1  6     0  0
 20 72  1  6     0  0
 49 73  1  1     0  0
 11  3  1  0     0  0
 12 35  1  0     0  0
 48 38  2  0     0  0
 16 39  1  0     0  0
 22 36  1  0     0  0
 13  7  1  0     0  0
 19 10  1  0     0  0
  8  2  1  0     0  0
 20 31  1  1     0  0
M  END

><pIC50 value against TTDS00250>
6.72124639904717

><pIC50 value against TTDS00242>
6.85387196432176

$$$$

  SciTegic04301217482D

 18 19  0  0  0  0            999 V2000
   14.1611    1.6917    0.0000 C   0  0
   14.1599    0.8643    0.0000 C   0  0
   14.8747    0.4515    0.0000 C   0  0
   15.5912    0.8648    0.0000 C   0  0
   15.5883    1.6953    0.0000 C   0  0
   14.8729    2.1045    0.0000 C   0  0
   16.3063    0.4534    0.0000 C   0  0  2  0  0  0
   16.3076   -0.3716    0.0000 C   0  0
   17.0170    0.8648    0.0000 C   0  0
   17.7309    1.2784    0.0000 N   0  0
   15.5938   -0.7852    0.0000 C   0  0
   14.8817   -0.3700    0.0000 C   0  0
   14.1684   -0.7829    0.0000 C   0  0
   14.1692   -1.6088    0.0000 C   0  0
   14.8894   -2.0200    0.0000 C   0  0
   15.5998   -1.6047    0.0000 C   0  0
   13.4560   -2.0234    0.0000 O   0  0
   13.4465    2.1040    0.0000 O   0  0
  4  5  1  0
  9 10  3  0
  7  9  1  0
  2  3  1  0
  8 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  1
 14 17  1  0
  1 18  1  0
M  END

><pIC50 value against TTDS00250>
9.11918640771921

><pIC50 value against TTDS00242>
8.20760831050175

$$$$

          01220811372D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    9.9258  -14.6720    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9258  -15.4971    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6379  -15.9055    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6379  -14.2554    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3499  -14.6720    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3499  -15.4982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1356  -15.7535    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6212  -15.0851    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1357  -14.4169    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4453  -15.0850    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8572  -15.8012    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6815  -15.8016    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0949  -15.0864    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6779  -14.3696    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8550  -14.3728    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2118  -15.9107    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3902  -13.6325    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9543  -12.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3474  -12.2021    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9122  -11.5021    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0866  -11.5289    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6983  -12.2618    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1358  -12.9588    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6498  -10.8291    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0374  -10.1007    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6006   -9.4009    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9883   -8.6725    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8155   -8.6437    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2032   -7.9195    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7696   -7.2182    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9440   -7.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5521   -7.9723    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  3  6  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  9 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  5  4  1  0     0  0
 20 21  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  4  2  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.78781239559604

><pIC50 value against TTDS00242>
7.96257350205938

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.2042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -1.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6667   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 16  2  0     0  0
 12  3  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 17  1  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 14  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 28  2  0     0  0
 33 30  1  0     0  0
  8  4  2  0     0  0
 20 18  1  0     0  0
 32 29  1  0     0  0
 10 11  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.0875   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -2.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8583   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4833   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3083   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9 24  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17 20  2  0     0  0
 18 21  2  0     0  0
 19 11  2  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 13  2  0     0  0
 23 18  1  0     0  0
 24 27  1  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  4  3  1  0     0  0
 17 19  1  0     0  0
 22 18  1  0     0  0
 15 16  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.72124639904717

><pIC50 value against TTDS00242>
8.76955107862173

$$$$

  SciTegic10191216002D

 34 37  0  0  1  0            999 V2000
   -1.4681   -3.7541    0.0000 C   0  0
   -1.4693   -4.5815    0.0000 C   0  0
   -0.7544   -4.9944    0.0000 C   0  0
   -0.7562   -3.3414    0.0000 C   0  0
   -0.0409   -3.7505    0.0000 C   0  0
   -0.0420   -4.5790    0.0000 C   0  0
    0.6709   -4.9919    0.0000 C   0  0  1  0  0  0
    1.3896   -4.5810    0.0000 C   0  0
    1.3908   -3.7525    0.0000 C   0  0
    0.6733   -3.3350    0.0000 C   0  0
   -0.7528   -5.8194    0.0000 C   0  0
   -0.7587   -2.5164    0.0000 C   0  0
    0.6686   -5.8169    0.0000 O   0  0
    2.1029   -4.9955    0.0000 C   0  0  2  0  0  0
    2.1006   -5.8205    0.0000 C   0  0
    2.8185   -4.5850    0.0000 C   0  0
    3.5319   -4.9995    0.0000 O   0  0
    2.8208   -3.7600    0.0000 N   0  0
    3.5365   -3.3495    0.0000 C   0  0
    4.2498   -3.7640    0.0000 C   0  0
    4.9654   -3.3535    0.0000 N   0  0
    5.6737   -3.7710    0.0000 C   0  0
    6.3871   -3.3640    0.0000 C   0  0
    6.3937   -2.5387    0.0000 O   0  0
    5.6805   -2.1220    0.0000 C   0  0
    4.9608   -2.5306    0.0000 C   0  0
   -2.1841   -4.9934    0.0000 O   0  0
   -2.8982   -4.5804    0.0000 C   0  0
   -3.6130   -4.9923    0.0000 C   0  0
   -4.3264   -4.5770    0.0000 C   0  0
   -5.0407   -4.9883    0.0000 N   0  0
   -5.0418   -5.8142    0.0000 C   0  0
   -4.3226   -6.2271    0.0000 C   0  0
   -3.6112   -5.8134    0.0000 C   0  0
  4  1  1  0
 16 17  2  0
  5 10  1  0
 16 18  1  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
 21 22  1  0
  9 10  1  0
  5  6  1  0
  3 11  1  0
  4 12  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2  3  1  0
  2 27  1  0
  7 13  1  1
 27 28  1  0
  3  6  2  0
 28 29  1  0
  8 14  1  0
 29 30  2  0
  1  2  2  0
 30 31  1  0
 14 15  1  1
 31 32  2  0
  5  4  2  0
 32 33  1  0
 14 16  1  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715532D 1   1.00000     0.00000     0

 23 27  0     1  0            999 V2000
   -2.3214    0.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6086    1.0007    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8925    0.5910    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8922   -0.2365    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1051   -0.4918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6068   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3200   -0.2401    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9343   -0.7902    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6009   -1.5445    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7805   -1.4604    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1055    0.8469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.1797    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1974    0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5319    1.0203    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0422    1.6877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2257    1.5973    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3741    2.4439    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7879   -0.5306    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2629    2.2634    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6138   -0.5318    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0256   -1.2477    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0267   -2.0726    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7426   -1.6607    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 20 21  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 21 23  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
7.21467016498923

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.1973   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -3.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -2.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -4.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -4.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -3.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -4.9694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.85387196432176

><pIC50 value against TTDS00242>
6.80966830182971

$$$$

  SciTegic01161211252D

 20 21  0  0  0  0            999 V2000
   -3.9098  -24.3250    0.0000 C   0  0
   -3.9109  -25.1523    0.0000 C   0  0
   -3.1961  -25.5652    0.0000 C   0  0
   -2.4797  -25.1519    0.0000 C   0  0
   -2.4825  -24.3213    0.0000 C   0  0
   -3.1979  -23.9122    0.0000 C   0  0
   -3.1963  -26.3902    0.0000 Cl  0  0
   -3.2004  -23.0872    0.0000 C   0  0
   -2.4871  -22.6726    0.0000 O   0  0
   -3.9161  -22.6768    0.0000 C   0  0
   -3.9185  -21.8518    0.0000 O   0  0
   -3.2053  -21.4372    0.0000 C   0  0
   -2.4896  -21.8476    0.0000 O   0  0
   -3.2078  -20.6122    0.0000 C   0  0
   -2.4953  -20.2019    0.0000 C   0  0
   -2.4974  -19.3776    0.0000 C   0  0
   -3.2136  -18.9665    0.0000 C   0  0
   -3.9292  -19.3855    0.0000 C   0  0
   -3.9236  -20.2084    0.0000 C   0  0
   -1.7839  -18.9634    0.0000 O   0  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  3  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
M  END

><pIC50 value against TTDS00250>
5.1511952989482

><pIC50 value against TTDS00242>
5.51144928349956

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.6617  -23.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629  -23.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486  -24.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504  -22.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354  -23.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306  -23.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436  -24.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618  -23.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520  -22.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445  -22.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189  -22.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890  -21.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277  -20.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565  -20.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605  -21.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758  -24.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135  -21.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792  -19.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.50863830616573

><pIC50 value against TTDS00242>
6.36552272983927

$$$$

          11280715332D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    5.3250   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -8.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3375   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -8.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -8.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0500   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -9.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  6  1  0     0  0
 18 15  1  0     0  0
 19 25  2  0     0  0
 20 27  1  0     0  0
 21 39  1  0     0  0
 22 38  1  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 25 31  1  0     0  0
 26 29  2  0     0  0
 27 32  2  0     0  0
 28 30  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 21  2  0     0  0
 32 22  1  0     0  0
 33 17  1  0     0  0
 34 20  1  0     0  0
 35 10  1  0     0  0
 36 35  1  0     0  0
 37 10  1  0     0  0
 38 33  1  0     0  0
 39 36  1  0     0  0
 40 24  2  0     0  0
 41 24  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
  8 13  1  0     0  0
  3  5  2  0     0  0
 20 28  2  0     0  0
 19 26  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
6.24412514432751

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 23  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 14  1  0     0  0
 12 24  1  0     0  0
 13 17  1  0     0  0
 14 18  2  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
 21 26  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 10  1  0     0  0
 26 29  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
  6  4  2  0     0  0
  8 22  1  0     0  0
 11 13  2  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
5.86012091359876

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.3750   -3.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3417   -3.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0875   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0708    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 15  1  0     0  0
 15  7  2  0     0  0
 16  1  1  0     0  0
 17 19  2  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26  9  2  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 28  1  0     0  0
 17 18  1  0     0  0
  5 10  1  0     0  0
 11 14  2  0     0  0
 33 31  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.097

><pIC50 value against TTDS00242>
8.824

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   -5.0686  -24.3625    0.0000 C   0  0
   -5.0698  -25.1885    0.0000 C   0  0
   -4.3561  -25.6008    0.0000 C   0  0
   -4.3579  -23.9503    0.0000 C   0  0
   -3.6436  -24.3588    0.0000 C   0  0
   -3.6402  -25.1906    0.0000 C   0  0
   -2.9221  -25.6013    0.0000 O   0  0
   -2.2028  -25.1847    0.0000 C   0  0  2  0  0  0
   -1.6843  -22.5488    0.0000 O   0  0
   -2.2054  -24.3577    0.0000 C   0  0
   -2.9289  -23.9377    0.0000 C   0  0
   -3.0568  -23.0741    0.0000 C   0  0
   -2.5070  -22.4877    0.0000 C   0  0
   -1.1926  -23.2049    0.0000 C   0  0
   -1.4256  -24.0394    0.0000 C   0  0
   -0.8200  -24.6564    0.0000 C   0  0
    0.0188  -24.4400    0.0000 C   0  0
    0.2486  -23.6012    0.0000 C   0  0
   -0.3586  -22.9878    0.0000 C   0  0
    1.0898  -23.3805    0.0000 O   0  0
   -1.4885  -25.5950    0.0000 C   0  0
   -1.4903  -26.4187    0.0000 C   0  0
   -0.7769  -26.8289    0.0000 C   0  0
   -0.0634  -26.4154    0.0000 C   0  0
   -0.0679  -25.5874    0.0000 C   0  0
   -0.7819  -25.1809    0.0000 C   0  0
    0.6514  -26.8248    0.0000 O   0  0
    1.3633  -26.4104    0.0000 C   0  0
   -5.7835  -25.5999    0.0000 O   0  0
    2.0781  -26.8197    0.0000 C   0  0
    2.7900  -26.4053    0.0000 C   0  0
    3.5049  -26.8146    0.0000 N   0  0
    3.5037  -27.6375    0.0000 C   0  0
    4.2144  -28.0466    0.0000 C   0  0
    4.9288  -27.6358    0.0000 C   0  0
    4.9278  -26.8111    0.0000 C   0  0
    4.2125  -26.3973    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
  2 29  1  0
 10 11  2  0
 28 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 31 32  1  0
 32 33  1  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00250>
7.72124639904717

><pIC50 value against TTDS00242>
7.25963731050576

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.7833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.6375    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.0458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3625   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  3  2  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13 23  1  0     0  0
 14  5  1  0     0  0
 15 22  1  0     0  0
 16 21  2  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 26  2  0     0  0
 25 14  2  0     0  0
 26 12  1  0     0  0
 27 17  2  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
  4  6  1  0     0  0
  5  8  2  0     0  0
 10 24  1  0     0  0
 20 16  1  0     0  0
 25 27  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.52287874528034

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    2.7292    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
  8  7  2  0     0  0
 12  6  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
6.50863830616573

$$$$

          11280715132D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.1667   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6000   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1792   -2.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -0.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17  8  1  0     0  0
 18 16  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5  6  1  0     0  0
 17 16  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.56224943717961

><pIC50 value against TTDS00242>
6.62893213772826

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    1.4792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    1.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7958    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 27  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 12  2  0     0  0
 20 21  2  0     0  0
 21 10  1  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 22  1  0     0  0
 27 30  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 26  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 24 22  2  0     0  0
  4  8  2  0     0  0
 16 23  2  0     0  0
 13 15  2  0     0  0
 14 20  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.9917   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -6.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 20  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16  2  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.76955107862173

><pIC50 value against TTDS00242>
5.76955107862173

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  7  3  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  4  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 16  2  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
  3  8  2  0     0  0
 10 14  1  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
6.34198860334289

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    2.2125   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  7  1  0     0  0
 18 14  1  0     0  0
 19  2  1  0     0  0
  4  5  1  0     0  0
 11  7  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.76955107862173

><pIC50 value against TTDS00242>
6.54975089168064

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    4.2496   -2.9827    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9632   -2.5686    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6759   -2.9794    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6803   -3.8043    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4646   -4.0549    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4575   -2.7206    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9471   -3.3865    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7656   -3.2994    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1005   -2.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6148   -1.8739    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7903   -1.9638    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9472   -1.1241    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9648   -4.2226    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2452   -3.8092    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6349   -4.3649    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9718   -5.1195    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7937   -5.0287    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3519   -4.0451    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3018   -1.2977    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9838   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3885   -5.3836    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6332   -0.5448    0.0000 C   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 20 21  1  0     0  0
 13  4  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.11350927482752

><pIC50 value against TTDS00242>
6.92081875395237

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
    2.6319   -1.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4389   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.9623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035   -2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 15  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
6.88941028970075

$$$$

  SciTegic10041218132D

 44 47  0  0  1  0            999 V2000
   12.6787  -13.2954    0.0000 S   0  3
   14.9399  -15.7587    0.0000 F   0  0
   13.2918  -15.7651    0.0000 F   0  0
   14.1223  -17.4100    0.0000 F   0  0
   14.9431  -16.5827    0.0000 F   0  0
   13.2950  -16.5892    0.0000 F   0  0
   10.8259   -4.0236    0.0000 O   0  0
    5.5194   -7.5551    0.0000 O   0  0
   11.9667  -13.7102    0.0000 O   0  5
    9.7948   -5.8901    0.0000 C   0  0  1  0  0  0
    9.0828   -6.3049    0.0000 C   0  0  1  0  0  0
    9.7916   -5.0660    0.0000 C   0  0  1  0  0  0
    8.3675   -5.8956    0.0000 C   0  0  1  0  0  0
    7.6555   -6.3106    0.0000 C   0  0
    9.0861   -7.1290    0.0000 C   0  0  1  0  0  0
   10.5743   -4.8083    0.0000 C   0  0  2  0  0  0
    9.0763   -4.6568    0.0000 C   0  0
   10.5796   -6.1416    0.0000 C   0  0
    8.3642   -5.0717    0.0000 C   0  0
    7.6587   -7.1346    0.0000 C   0  0
   11.0613   -5.4730    0.0000 C   0  0
    8.3740   -7.5439    0.0000 C   0  0
    9.8745   -4.2461    0.0000 C   0  0
    6.9402   -5.9013    0.0000 C   0  0
    9.8014   -7.5382    0.0000 C   0  0
    6.9467   -7.5494    0.0000 C   0  0
    6.2314   -7.1403    0.0000 C   0  0
    6.2281   -6.3162    0.0000 C   0  0
    9.8046   -8.3623    0.0000 C   0  0
   10.5199   -8.7715    0.0000 C   0  0
   14.1158  -15.7619    0.0000 C   0  0
   10.5231   -9.5956    0.0000 C   0  0
   14.1191  -16.5860    0.0000 C   0  0
   14.1125  -14.9378    0.0000 C   0  0
   11.2384  -10.0047    0.0000 C   0  0
   13.3973  -14.5286    0.0000 C   0  0
   13.3940  -13.7046    0.0000 C   0  0
   11.2417  -10.8288    0.0000 C   0  0
   11.9569  -11.2380    0.0000 C   0  0
   12.6755  -12.4713    0.0000 C   0  0
   11.9602  -12.0621    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  1  9  1  0
  1 37  1  0
  1 40  1  0
  2 31  1  0
  3 31  1  0
  4 33  1  0
  5 33  1  0
  6 33  1  0
 16  7  1  1
  8 27  1  0
 10 11  1  0
 10 12  1  0
 10 18  1  0
 11 13  1  0
 11 15  1  0
 12 16  1  0
 12 17  1  0
 12 23  1  1
 13 14  1  0
 13 19  1  0
 14 20  2  0
 14 24  1  0
 15 22  1  0
 15 25  1  6
 16 21  1  0
 17 19  1  0
 18 21  1  0
 20 22  1  0
 20 26  1  0
 24 28  2  0
 25 29  1  0
 26 27  2  0
 27 28  1  0
 29 30  1  0
 30 32  1  0
 31 33  1  0
 31 34  1  0
 32 35  1  0
 34 36  1  0
 35 38  1  0
 36 37  1  0
 38 39  1  0
 39 41  1  0
 40 41  1  0
 13 42  1  6
 11 43  1  1
 10 44  1  6
M  CHG  2   1   1   9  -1
M  END

><pIC50 value against TTDS00250>
9.67778070526608

><pIC50 value against TTDS00242>
9.67778070526608

$$$$

          11280715532D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   12.3027   -9.5288    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3014  -10.3544    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0127  -10.7663    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0107   -9.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7271   -9.5248    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7276  -10.3498    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5124  -10.6043    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5116   -9.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9958   -9.9420    0.0000 C   0  0  3  0  0  0           0  0  0
   15.8160   -9.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1583   -9.1053    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6740   -8.4326    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8475   -8.5141    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0129   -7.6826    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5881  -10.7648    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3997  -10.6491    0.0000 C   0  0  3  0  0  0           0  0  0
   14.3657   -7.8468    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9850  -11.3599    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2227  -10.6528    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.9100948885606

><pIC50 value against TTDS00242>
5.84771165561694

$$$$

          11280715272D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  8  1  0     0  0
 17 14  1  0     0  0
 18  7  2  0     0  0
 19 14  2  0     0  0
 20 17  1  0     0  0
 21 11  2  0     0  0
 22 19  1  0     0  0
 23 25  2  0     0  0
 24  5  1  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
  7  3  1  0     0  0
 20 22  2  0     0  0
 15 16  2  0     0  0
 18 23  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.89517159634634

><pIC50 value against TTDS00242>
5.89517159634634

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   11.5909  -20.0171    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5898  -20.8435    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3038  -21.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3020  -19.6047    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0167  -20.0134    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0155  -20.8410    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7278  -21.2536    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4456  -20.8430    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7301  -19.5983    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4458  -20.0168    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1640  -19.6062    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1676  -18.7773    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4471  -18.3607    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7319  -18.7736    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1585  -21.2567    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8757  -21.2551    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3055  -22.0801    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8824  -18.3670    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4473  -17.5366    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1612  -17.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0186  -18.3608    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 13 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
5.38090666937326

$$$$

          11280715452D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -0.0333    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7542    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9583    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  8  2  0     0  0
 11 10  1  0     0  0
 12 14  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15 20  1  0     0  0
 16  7  2  0     0  0
 17 13  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20 18  2  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
  3  4  1  0     0  0
  6 12  1  0     0  0
 11 15  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.50445566245355

><pIC50 value against TTDS00242>
5.70333480973847

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.1750   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -0.2542    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1125   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167    0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  7  3  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9 10  1  0     0  0
 10  8  2  0     0  0
 11  2  2  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14 12  2  0     0  0
 15  4  2  0     0  0
 16 15  1  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 16  5  2  0     0  0
 14 11  1  0     0  0
 13  9  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.67778070526608

><pIC50 value against TTDS00242>
7.01772876696043

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.8500    1.8833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8500    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    1.4708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1333    0.6458    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5625    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2750    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.2625    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.2750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    3.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11 13  1  0     0  0
 12  6  2  0     0  0
 13 18  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19  8  1  0     0  0
 20 23  1  0     0  0
 21 25  1  0     0  0
 22 19  2  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27 19  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30 21  1  0     0  0
 11 31  1  1     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
 34 31  1  0     0  0
  2  4  1  0     0  0
 22 12  1  0     0  0
 21 26  2  0     0  0
 20 24  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.69897000433602

><pIC50 value against TTDS00242>
9.69897000433602

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   -0.0208    3.5958    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0083    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    3.1833    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7125    2.3458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7333    3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    3.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11 17  2  0     0  0
 12 30  1  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22 24  1  0     0  0
 23 21  2  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 13  1  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29  7  1  0     0  0
 30 29  1  0     0  0
  4  2  1  0     0  0
 14 23  1  0     0  0
 25 22  2  0     0  0
 18 11  1  0     0  0
 26 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.50863830616573

><pIC50 value against TTDS00242>
8.85387196432176

$$$$

          11280715542D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   12.2692  -20.8714    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9830  -20.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6959  -20.8682    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7003  -21.6932    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4848  -21.9440    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4779  -20.6092    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9676  -21.2752    0.0000 C   0  0  1  0  0  0           0  0  0
   15.7863  -21.1882    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1213  -20.4322    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6354  -19.7623    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8107  -19.8523    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9679  -19.0122    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9846  -22.1118    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2647  -21.6982    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6543  -22.2540    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9913  -23.0090    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8134  -22.9179    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3724  -21.9341    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3221  -19.1858    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042  -22.6142    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4091  -23.2731    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0409  -23.9532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6535  -18.4327    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  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  6     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 20 21  1  0     0  0
 13  4  1  0     0  0
 21 22  1  0     0  0
  3  2  1  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.2350   -9.7873    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5202   -9.3754    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5202   -8.5516    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2350   -8.1396    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9499   -8.5516    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6606   -8.1396    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3755   -8.5516    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3755   -9.3754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6606   -9.7873    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9499   -9.3754    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2350   -7.3158    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8095   -8.1396    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0946   -8.5516    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6203   -8.1396    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6203   -7.3158    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0946   -6.9039    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8095   -7.3158    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3351   -8.5516    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3351   -6.9039    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0903   -9.7873    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6606   -7.3158    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
  3 12  1  0     0  0
  8 20  1  0     0  0
  6 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.79588001734407

><pIC50 value against TTDS00242>
5.54454603122137

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.9792   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5500   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -5.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2542   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7333   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 23  1  0     0  0
 10  6  1  0     0  0
 11 14  1  0     0  0
 12 27  1  0     0  0
 13 17  1  0     0  0
 14 18  2  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21  8  1  0     0  0
 22 21  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 28  1  0     0  0
 27 19  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  6  4  2  0     0  0
 24  9  1  0     0  0
 33 32  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.08618614761628

><pIC50 value against TTDS00242>
5.84771165561694

$$$$

          11280715452D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.6250   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    3.0958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4250    3.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3375   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0625    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125    4.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 18  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 24  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13 15  2  0     0  0
 14 10  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 17  1  0     0  0
 20  3  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25  6  1  0     0  0
 26  7  2  0     0  0
 27  7  1  0     0  0
 28 20  2  0     0  0
 29 28  1  0     0  0
 30 26  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 14 13  1  0     0  0
 16  8  1  0     0  0
 25 29  2  0     0  0
 30 32  2  0     0  0
 23  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.11918640771921

><pIC50 value against TTDS00242>
5.11918640771921

$$$$

  SciTegic03291108542D

 31 36  0  0  0  0            999 V2000
   -1.5770    0.6557    0.0000 S   0  0
   -3.2462   -5.4883    0.0000 O   0  0
    1.0015   -0.3288    0.0000 O   0  0
   -1.9293   -2.4126    0.0000 O   0  0
   -1.6322   -3.8103    0.0000 O   0  0
   -0.3575    0.1128    0.0000 N   0  0
   -1.4194   -0.8434    0.0000 N   0  0
   -0.2713    0.9332    0.0000 C   0  0
   -1.1645   -0.0588    0.0000 C   0  0
   -1.0250    1.2688    0.0000 C   0  0
    0.1945   -0.5003    0.0000 C   0  0
   -4.0308   -4.4083    0.0000 C   0  0
   -0.8674   -1.4565    0.0000 C   0  0
   -4.0308   -5.2333    0.0000 C   0  0
   -0.0604   -1.2850    0.0000 C   0  0
    0.3962    1.4182    0.0000 C   0  0
   -3.2462   -4.1534    0.0000 C   0  0
   -5.4597   -4.4083    0.0000 C   0  0
   -1.1112    2.0893    0.0000 C   0  0
   -5.4597   -5.2333    0.0000 C   0  0
   -4.7453   -3.9958    0.0000 C   0  0
   -4.7453   -5.6458    0.0000 C   0  0
   -2.7612   -4.8208    0.0000 C   0  0
   -1.1223   -2.2411    0.0000 C   0  0
    0.3099    2.2386    0.0000 C   0  0
   -0.4438    2.5742    0.0000 C   0  0
   -2.9912   -3.3688    0.0000 C   0  0
   -6.2443   -4.1534    0.0000 C   0  0
   -6.2443   -5.4883    0.0000 C   0  0
   -2.1842   -3.1973    0.0000 C   0  0
   -6.7293   -4.8208    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 14  1  0
  2 23  1  0
  3 11  2  0
  4 24  1  0
  4 30  1  0
  5 30  2  0
  6  8  1  0
  6  9  1  0
  6 11  1  0
  7  9  2  0
  7 13  1  0
  8 10  1  0
  8 16  2  0
 10 19  2  0
 11 15  1  0
 12 14  1  0
 12 17  1  0
 12 21  2  0
 13 15  2  0
 13 24  1  0
 14 22  2  0
 16 25  1  0
 17 23  2  0
 17 27  1  0
 18 20  2  0
 18 21  1  0
 18 28  1  0
 19 26  1  0
 20 22  1  0
 20 29  1  0
 25 26  2  0
 27 30  1  0
 28 31  1  0
 29 31  1  0
M  END

><pIC50 value against TTDS00250>
5.51500584478686

><pIC50 value against TTDS00242>
5.31628401497667

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   -4.2017  -23.9594    0.0000 C   0  0
   -4.2029  -24.7844    0.0000 C   0  0
   -3.4901  -25.1961    0.0000 C   0  0
   -3.4919  -23.5479    0.0000 C   0  0
   -2.7786  -23.9558    0.0000 C   0  0
   -2.7752  -24.7865    0.0000 C   0  0
   -2.0581  -25.1966    0.0000 O   0  0
   -1.3398  -24.7806    0.0000 C   0  0  1  0  0  0
   -0.8220  -22.1482    0.0000 O   0  0
   -1.3424  -23.9547    0.0000 C   0  0
   -2.0649  -23.5352    0.0000 C   0  0
   -2.1926  -22.6728    0.0000 C   0  0
   -1.6436  -22.0872    0.0000 C   0  0
   -0.3309  -22.8034    0.0000 C   0  0
   -0.5637  -23.6368    0.0000 C   0  0
    0.0411  -24.2528    0.0000 C   0  0
    0.8787  -24.0367    0.0000 C   0  0
    1.1083  -23.1991    0.0000 C   0  0
    0.5018  -22.5867    0.0000 C   0  0
    1.9483  -22.9787    0.0000 O   0  0
   -0.6265  -25.1903    0.0000 C   0  0
   -0.6283  -26.0129    0.0000 C   0  0
    0.0842  -26.4225    0.0000 C   0  0
    0.7967  -26.0096    0.0000 C   0  0
    0.7922  -25.1827    0.0000 C   0  0
    0.0792  -24.7768    0.0000 C   0  0
    1.5105  -26.4183    0.0000 O   0  0
    2.2214  -26.0045    0.0000 C   0  0
    2.9353  -26.4132    0.0000 C   0  0
    3.6462  -25.9994    0.0000 N   0  0
   -4.9156  -25.1951    0.0000 O   0  0
    4.3584  -26.4128    0.0000 C   0  0
    5.0672  -26.0025    0.0000 C   0  0
    5.0685  -25.1796    0.0000 S   0  0
    4.3548  -24.7686    0.0000 C   0  0
    3.6398  -25.1806    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
 30 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 30 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00250>
7.56863623584101

><pIC50 value against TTDS00242>
8.92081875395237

$$$$

  CDK    9/16/09,9:57

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3060    2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    2.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    3.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -3.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -3.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -4.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 27  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.22914798835786

><pIC50 value against TTDS00242>
8.72124639904717

$$$$

          11280714562D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.4083   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -6.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1833   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9125   -5.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7083   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10 21  1  0     0  0
 11  2  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
  3  4  1  0     0  0
 17 19  1  0     0  0
 15  7  1  0     0  0
 30 31  1  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5841   -8.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -9.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -9.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963   -8.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -8.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -9.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048   -9.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -8.8355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -8.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -7.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -6.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -6.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218   -6.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347   -6.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   -6.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689   -6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -5.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293   -5.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -8.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -4.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 14  2  0  0  0  0 
  9  5  1  0  0  0  0 
  1 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.95078197732982

><pIC50 value against TTDS00242>
6.33441900898205

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    0.7667   -0.0750    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7750   -1.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4917   -1.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4917   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.8000    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6292    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  7  2  0     0  0
  9  5  2  0     0  0
 10  8  1  0     0  0
  4 11  1  6     0  0
 12 26  1  0     0  0
 13 16  1  0     0  0
 14  7  1  0     0  0
 15  6  2  0     0  0
 16 14  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 13  1  0     0  0
 26 29  1  0     0  0
 27 19  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  2  3  1  0     0  0
 15 22  1  0     0  0
 23 21  2  0     0  0
 10 13  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.06048074738138

><pIC50 value against TTDS00242>
8.39794000867204

$$$$

  CDK    9/16/09,9:52

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.2223  -24.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234  -25.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086  -25.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104  -24.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950  -24.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943  -25.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790  -25.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361  -25.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313  -24.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846  -24.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890  -23.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432  -24.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575  -24.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690  -24.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644  -23.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424  -22.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339  -23.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056  -22.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045  -22.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203  -21.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335  -22.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265  -22.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101  -23.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507  -21.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625  -22.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796  -21.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914  -22.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851  -20.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521  -25.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382  -25.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554  -26.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714  -26.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425  -26.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.65757731917779

><pIC50 value against TTDS00242>
7.55284196865778

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -2.8264   -2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8276   -3.5857    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1128   -3.9985    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1146   -2.3455    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3992   -2.7547    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4004   -3.5831    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6874   -3.9961    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0313   -3.5852    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0324   -2.7567    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6851   -2.3391    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6846   -1.5183    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0315   -1.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0319   -0.2822    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6831    0.1311    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3999   -0.2858    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3968   -1.1087    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7460   -2.3489    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4598   -2.7648    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1748   -2.3547    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1772   -1.5289    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4587   -1.1148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7467   -1.5273    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5424   -3.9976    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6842    0.9561    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0298    1.3696    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7448    0.9580    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4587    1.3714    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2140    1.0406    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7652    1.6544    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3518    2.3684    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5451    2.1957    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5858    1.5693    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 11  1  1     0  0
  4  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  1     0  0
  5  6  1  0     0  0
  2 23  1  0     0  0
 14 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
  5  4  2  0     0  0
 29 32  1  1     0  0
M  END

><pIC50 value against TTDS00250>
9.22184874961636

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   -3.8910  -17.1346    0.0000 C   0  0
   -3.8921  -17.9605    0.0000 C   0  0
   -3.1784  -18.3728    0.0000 C   0  0
   -3.1802  -16.7224    0.0000 C   0  0
   -2.4660  -17.1309    0.0000 C   0  0
   -2.4626  -17.9626    0.0000 C   0  0
   -1.7446  -18.3733    0.0000 O   0  0
   -1.0253  -17.9567    0.0000 C   0  0  1  0  0  0
   -0.5070  -15.3210    0.0000 O   0  0
   -1.0279  -17.1298    0.0000 C   0  0
   -1.7514  -16.7098    0.0000 C   0  0
   -1.8793  -15.8463    0.0000 C   0  0
   -1.3296  -15.2599    0.0000 C   0  0
   -0.0153  -15.9771    0.0000 C   0  0
   -0.2482  -16.8115    0.0000 C   0  0
    0.3573  -17.4284    0.0000 C   0  0
    1.1960  -17.2120    0.0000 C   0  0
    1.4258  -16.3733    0.0000 C   0  0
    0.8187  -15.7600    0.0000 C   0  0
   -0.3112  -18.3670    0.0000 C   0  0
   -0.3129  -19.1906    0.0000 C   0  0
    0.4004  -19.6008    0.0000 C   0  0
    1.1138  -19.1873    0.0000 C   0  0
    1.1093  -18.3594    0.0000 C   0  0
    0.3954  -17.9529    0.0000 C   0  0
    1.8286  -19.5967    0.0000 O   0  0
    2.5405  -19.1822    0.0000 C   0  0
    3.2552  -19.5916    0.0000 C   0  0
    3.9670  -19.1771    0.0000 N   0  0
   -4.6057  -18.3719    0.0000 O   0  0
    4.6801  -19.5912    0.0000 C   0  0
    5.3898  -19.1802    0.0000 C   0  0
    5.3911  -18.3563    0.0000 C   0  0
    4.6766  -17.9448    0.0000 C   0  0
    3.9605  -18.3573    0.0000 C   0  0
    2.2670  -16.1527    0.0000 O   0  0
   -5.3187  -17.9594    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  1
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
 29 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 29 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
 18 36  1  0
 16 17  2  0
 30 37  1  0
M  END

><pIC50 value against TTDS00250>
8.15490195998574

><pIC50 value against TTDS00242>
8.04575749056067

$$$$

  SciTegic03291108512D

 25 28  0  0  0  0            999 V2000
   -3.1344    1.5842    0.0000 O   0  0
   -2.3337   -2.1238    0.0000 O   0  0
   -0.1041   -4.1818    0.0000 O   0  0
   -1.6193    0.7637    0.0000 N   0  0
   -0.9048   -2.1238    0.0000 N   0  0
   -1.6193   -0.8863    0.0000 C   0  0
   -0.9048   -0.4738    0.0000 C   0  0
   -2.3337    0.3512    0.0000 C   0  0
   -0.9048    0.3512    0.0000 C   0  0
   -2.3337   -0.4738    0.0000 C   0  0
   -3.0482    0.7637    0.0000 C   0  0
   -1.6193   -1.7113    0.0000 C   0  0
   -0.1903   -0.8863    0.0000 C   0  0
   -0.1903    0.7637    0.0000 C   0  0
   -3.8019    0.4281    0.0000 C   0  0
   -3.9414    1.7557    0.0000 C   0  0
    0.5242   -0.4738    0.0000 C   0  0
   -4.3539    1.0412    0.0000 C   0  0
    0.5242    0.3512    0.0000 C   0  0
   -0.9048   -2.9488    0.0000 C   0  0
   -0.1903   -3.3613    0.0000 C   0  0
   -4.2770    2.5094    0.0000 C   0  0
    0.5634   -3.0257    0.0000 C   0  0
    0.7029   -4.3533    0.0000 C   0  0
    1.1154   -3.6388    0.0000 C   0  0
  1 11  1  0
  1 16  1  0
  2 12  2  0
  3 21  1  0
  3 24  1  0
  4  8  1  0
  4  9  2  0
  5 12  1  0
  5 20  1  0
  6  7  2  0
  6 10  1  0
  6 12  1  0
  7  9  1  0
  7 13  1  0
  8 10  2  0
  8 11  1  0
  9 14  1  0
 11 15  2  0
 13 17  2  0
 14 19  2  0
 15 18  1  0
 16 18  2  0
 16 22  1  0
 17 19  1  0
 20 21  1  0
 21 23  2  0
 23 25  1  0
 24 25  2  0
M  END

><pIC50 value against TTDS00250>
5.47295169553994

><pIC50 value against TTDS00242>
5.16466081024311

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
    0.3042   -0.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3000    0.5333    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.5333    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0125    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5500   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    0.9458    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  1  4  1  1     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
  6 18  1  6     0  0
 19 18  1  0     0  0
 20  5  1  0     0  0
 21 16  1  0     0  0
  2 22  1  6     0  0
  6  9  1  0     0  0
 11 10  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.51570016065321

><pIC50 value against TTDS00242>
5.70333480973847

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1042   -0.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1000    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6083   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.5208    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.9333    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  6 16  1  6     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
  2 21  1  6     0  0
  6  9  1  0     0  0
 13  8  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.10237290870956

><pIC50 value against TTDS00242>
7.03621217265444

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    2.9296    0.2665    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6809    0.5992    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3452    0.1215    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2610   -0.6992    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0142   -1.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5101   -1.0428    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8429   -0.5546    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4280   -1.8219    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2515   -1.8251    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1538    0.2940    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5676   -0.4213    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3884   -0.4198    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7968    0.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3808    1.0053    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5585    0.9998    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7915    1.7221    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9022   -1.1712    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1478    1.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7313   -2.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4200   -1.8360    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1737   -1.0371    0.0000 N   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
 10  3  1  0     0  0
  6  7  2  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  0     0  0
 15 18  1  0     0  0
  9 19  1  0     0  0
  1  7  1  0     0  0
 17 20  1  0     0  0
  6  4  1  0     0  0
  7 21  1  0     0  0
 21  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  2  23  24
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
7.37161106994969

><pIC50 value against TTDS00242>
5.61618463401957

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.9458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5125   -1.7250    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    0.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  4  8  1  1     0  0
  5  9  1  1     0  0
 10  7  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 10  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 13 12  1  0     0  0
  5  4  1  0     0  0
 21 19  2  0     0  0
 24 20  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.87942606879415

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          02180811102D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
   -4.0161   -3.6350    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0173   -4.4606    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3061   -4.8725    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3081   -3.2232    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5916   -3.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5924   -4.4629    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8719   -4.8731    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1544   -4.4564    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7316   -3.2236    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4423   -4.8658    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4395   -5.6892    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2717   -6.0985    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9824   -5.6848    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9770   -4.8571    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2652   -4.4519    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6997   -6.0931    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8793   -3.2092    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1605   -3.6214    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4450   -3.2058    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4459   -2.3808    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1692   -1.9688    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8871   -2.3862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4436   -4.0374    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.6016   -2.7937    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.1613   -5.2811    0.0000 H   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  5 17  1  0     0  0
 13 16  1  0     0  0
 17 18  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  5  4  2  0     0  0
  1  9  1  0     0  0
  4  1  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  8 10  1  0     0  0
 18 23  1  6     0  0
  5  6  1  0     0  0
 17 24  1  6     0  0
 10 11  2  0     0  0
  8 25  1  6     0  0
M  END

><pIC50 value against TTDS00250>
9.20065945054642

><pIC50 value against TTDS00242>
8.54060751224077

$$$$

  CDK    12/20/10,14:45

 17 18  0  0  0  0  0  0  0  0999 V2000
   13.2333  -15.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9458  -14.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -15.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167  -14.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8042  -15.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8042  -16.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2333  -16.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9500  -13.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875  -16.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167  -16.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875  -14.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -16.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3667  -15.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3750  -14.7792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750  -16.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792  -15.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625  -16.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  2  2  0  0  0  0 
  9  6  2  0  0  0  0 
 10  7  1  0  0  0  0 
 11  5  2  0  0  0  0 
 12  3  1  0  0  0  0 
 13  3  1  0  0  0  0 
 14  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 17 15  1  0  0  0  0 
 10  6  1  0  0  0  0 
  9 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.04575749056067

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

  SciTegic10041218042D

 42 45  0  0  1  0            999 V2000
    9.7965   -5.9071    0.0000 C   0  0  2  0  0  0
    8.3763   -5.8962    0.0000 C   0  0  1  0  0  0
    9.8062   -5.0915    0.0000 C   0  0  2  0  0  0
    9.0835   -6.3157    0.0000 C   0  0  1  0  0  0
    7.6675   -6.3130    0.0000 C   0  0
    7.6577   -7.1328    0.0000 C   0  0
    9.0820   -7.1355    0.0000 C   0  0  1  0  0  0
    8.3732   -7.5440    0.0000 C   0  0
    9.0990   -4.6761    0.0000 C   0  0
    8.3778   -5.0764    0.0000 C   0  0
   10.5743   -6.1694    0.0000 C   0  0
   17.5889   -7.9753    0.0000 C   0  0
    6.9520   -5.9018    0.0000 C   0  0
   10.5892   -4.8446    0.0000 C   0  0  2  0  0  0
    6.9490   -7.5414    0.0000 C   0  0
   18.2976   -7.5668    0.0000 N   0  0
   17.5873   -8.7951    0.0000 O   0  0
   11.0600   -5.5120    0.0000 C   0  0
    9.7892   -7.5467    0.0000 S   0  0
    6.2417   -7.1302    0.0000 C   0  0
    6.2433   -6.3104    0.0000 C   0  0
    9.7584   -4.0812    0.0000 C   0  0
   10.8433   -4.0708    0.0000 O   0  0
    5.5288   -7.5387    0.0000 O   0  0
   16.8734   -7.5641    0.0000 C   0  0
   19.0049   -7.9738    0.0000 C   0  0
   18.2909   -6.7470    0.0000 C   0  0
   10.5006   -7.9621    0.0000 C   0  0
   16.1646   -7.9727    0.0000 C   0  0
   19.7136   -7.5652    0.0000 C   0  0
   11.2094   -7.5535    0.0000 C   0  0
   20.4126   -7.9764    0.0000 C   0  0
   13.3326   -7.9674    0.0000 C   0  0
   14.0414   -7.5588    0.0000 C   0  0
   14.7486   -7.9700    0.0000 C   0  0
   15.4574   -7.5615    0.0000 C   0  0
   11.9166   -7.9647    0.0000 C   0  0
   12.6254   -7.5562    0.0000 C   0  0
   21.1296   -7.5679    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  8  1  0
  7  4  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 11  1  1  0
 12 25  1  0
 13  5  2  0
 14  3  1  0
 15  6  2  0
 16 12  1  0
 17 12  2  0
 18 11  1  0
  7 19  1  6
 20 15  1  0
 21 13  1  0
  3 22  1  1
 14 23  1  1
 24 20  1  0
 25 29  1  0
 26 16  1  0
 27 16  1  0
 28 19  1  0
 29 36  1  0
 30 26  1  0
 31 28  1  0
 32 30  1  0
 33 38  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 37 31  1  0
 38 37  1  0
 39 32  1  0
 14 18  1  0
 10  9  1  0
  6  5  1  0
 20 21  2  0
  2 40  1  6
  4 41  1  1
  1 42  1  6
M  END

><pIC50 value against TTDS00250>
8.04575749056067

><pIC50 value against TTDS00242>
8.45593195564972

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 29  0     1  0            999 V2000
   11.2799  -12.9829    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9925  -12.5697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7084  -12.9793    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7087  -13.8065    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4956  -14.0619    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9943  -14.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2813  -13.8102    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6671  -14.3602    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0004  -15.1144    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8206  -15.0303    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4952  -12.7234    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9798  -13.3906    0.0000 C   0  0  1  0  0  0           0  0  0
   14.7979  -13.3036    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1323  -12.5502    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6426  -11.8829    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8263  -11.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9745  -11.1268    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3884  -14.1006    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3379  -11.3072    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2142  -14.1018    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6736  -10.5525    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1861   -9.8870    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3643   -9.9766    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0325  -10.7374    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5221  -11.3997    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
 19 21  2  0     0  0
  8  9  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
 22 23  2  0     0  0
 10  6  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.09691001300806

><pIC50 value against TTDS00242>
7.33724216831843

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.1042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20  9  2  0     0  0
 21  2  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 13  1  0     0  0
 16 12  2  0     0  0
 18 14  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
7.82390874094432

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.9625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8125    1.5583    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8250   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  7  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  3  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14 18  2  0     0  0
 15  3  1  0     0  0
 16 10  2  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
  9  3  2  0     0  0
 15 17  2  0     0  0
 14 11  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
6.52432881167557

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.3917   -1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6792   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0333   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    3.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6792   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.9625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7458   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0208    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4333    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958    4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11 23  1  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14  5  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 19  1  0     0  0
 23 26  1  0     0  0
 24  4  2  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 30  2  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 24  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 28  1  0     0  0
 34 29  1  0     0  0
 35 34  1  0     0  0
  5  3  1  0     0  0
 27  8  1  0     0  0
 19 21  1  0     0  0
 17 18  2  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.661

><pIC50 value against TTDS00242>
7.703

$$$$

          11280715492D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    9.9361   -2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9349   -3.5232    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6497   -3.9360    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6479   -2.2830    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3633   -2.6922    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3621   -3.5206    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0751   -3.9336    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7938   -3.5227    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7949   -2.6942    0.0000 C   0  0  1  0  0  0           0  0  0
   12.0774   -2.2766    0.0000 C   0  0  2  0  0  0           0  0  0
   12.0779   -1.4558    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7940   -1.0439    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7944   -0.2197    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0794    0.1936    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3626   -0.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3657   -1.0462    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5085   -2.2864    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2223   -2.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9373   -2.2922    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9397   -1.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2212   -1.0523    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5092   -1.4648    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2201   -3.9351    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0783    1.0186    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7923    1.4321    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5073    1.0205    0.0000 C   0  0  1  0  0  0           0  0  0
   14.2212    1.4339    0.0000 N   0  0  3  0  0  0           0  0  0
   14.9765    1.1031    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5277    1.7169    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1143    2.4309    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3076    2.2582    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5083    0.1955    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 11  1  1     0  0
  4  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  9 17  1  1     0  0
  5  6  1  0     0  0
  2 23  1  0     0  0
 14 24  1  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
  5  4  2  0     0  0
 26 32  1  1     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5639    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    2.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    2.0815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -0.0195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 12 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
5.95860731484178

$$$$

          11290712382D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    9.9039  -16.9360    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6203  -16.5227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6175  -15.6922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9021  -15.2830    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1891  -16.5232    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1903  -15.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4023  -15.4369    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9141  -16.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4003  -16.7781    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1486  -14.6519    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7049  -14.0381    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4517  -13.2537    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6442  -13.0864    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0904  -13.6975    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3465  -14.4795    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0924  -16.1054    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6815  -15.3887    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8573  -15.3871    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4429  -16.1015    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8588  -16.8190    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6817  -16.8170    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9037  -17.7610    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8958  -18.5833    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7287  -17.7651    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0787  -17.7597    0.0000 F   0  0  0  0  0  0           0  0  0
   11.3304  -15.2770    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0417  -14.8583    0.0000 F   0  0  0  0  0  0           0  0  0
   11.7472  -15.9889    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9133  -14.5652    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3886  -12.3020    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9400  -11.6884    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6843  -10.9040    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2358  -10.2904    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0429  -10.4612    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9801   -9.5060    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6179  -16.1014    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  8 16  1  0     0  0
  7 10  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  5  1  1  0     0  0
  3 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
 13 30  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  6  7  2  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 33 35  1  0     0  0
  7  8  1  0     0  0
 19 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74957999769111

><pIC50 value against TTDS00242>
7.32790214206428

$$$$

          11280715072D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3542    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
  5  7  1  0     0  0
 13  9  1  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
7.33724216831843

$$$$

          11280715132D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.8542   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -1.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    2.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8 20  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  6  1  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25  9  2  0     0  0
 26  9  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  3  4  1  0     0  0
 30 31  2  0     0  0
 18 16  2  0     0  0
 15 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.65364702554936

><pIC50 value against TTDS00242>
7.971

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.2958   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    1.4958    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7958   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2250    0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13 15  1  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 13  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
 10 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
6.00436480540245

$$$$

          11280714562D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 13  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 29  1  0     0  0
 13 18  1  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 23  2  0     0  0
 23 10  1  0     0  0
 24  8  1  0     0  0
 25 27  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 24  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
  3  4  1  0     0  0
 25 26  1  0     0  0
 22  9  1  0     0  0
 19 13  2  0     0  0
 38 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.30102999566398

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

  CDK    6/4/10,11:41

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.1444  -25.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432  -25.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581  -26.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563  -24.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716  -25.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724  -25.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877  -26.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027  -25.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980  -25.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821  -24.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777  -23.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284  -26.3601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9900  -23.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066  -23.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4189  -23.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356  -23.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8478  -23.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4145  -22.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1268  -22.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5645  -23.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2767  -23.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9934  -23.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2724  -22.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846  -22.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7057  -23.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          01230816052D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   11.9420   -1.1040    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9406   -1.9313    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6533   -2.3441    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6514   -0.6915    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3691   -1.1001    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3697   -1.9313    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1604   -2.1877    0.0000 S   0  0  0  0  0  0           0  0  0
   14.6486   -1.5148    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1596   -0.8428    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4692   -1.5140    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8814   -2.2295    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7053   -2.2294    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1179   -1.5144    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7007   -0.7981    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8782   -0.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2259   -2.3426    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4133   -0.0584    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9666    0.6348    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3454    1.3683    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8994    2.0610    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0749    2.0212    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6983    1.2828    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1465    0.5931    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6273    2.7138    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8036    2.6725    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3561    3.3651    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5325    3.3237    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0810    4.0176    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2609    3.9785    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8809    3.2462    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3274    2.5518    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1538    2.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9426   -1.5127    0.0000 S   0  0  3  0  0  0           0  0  0
   18.7651   -1.5118    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9414   -0.6881    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9460   -2.3374    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1781   -2.2255    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 13 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  2 16  1  0     0  0
 33 35  2  0     0  0
  6  7  1  0     0  0
 33 36  2  0     0  0
  9 17  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.80410034759077

><pIC50 value against TTDS00242>
9.31875876262441

$$$$

  CDK    6/4/10,11:41

 34 38  0  0  0  0  0  0  0  0999 V2000
   -0.9750    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -4.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -4.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  3  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  3 13  1  1  0  0  0 
  8  9  1  0  0  0  0 
  1 19  1  0  0  0  0 
  5  4  1  0  0  0  0 
  1 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
  9 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  2 21  1  6  0  0  0 
  5  6  2  0  0  0  0 
 16 27  1  0  0  0  0 
  1  4  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.13667713987954

><pIC50 value against TTDS00242>
7.13667713987954

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    1.6450   -0.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6450    0.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3594    0.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -1.1409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9274    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    1.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.0566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4825    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    0.3421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5851   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  2  3  1  0  0  0  0
  2 19  1  6  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
7.65757731917779

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715442D 1   1.00000     0.00000     0

 41 42  0     0  0            999 V2000
   -2.8958    4.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3208    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    0.8583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8208   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583    5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9833    5.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.4708    4.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7958    4.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3083   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3583    2.6708    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3833    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 33  1  0     0  0
  9  5  2  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 36  1  0     0  0
 26  2  1  0     0  0
 27 38  1  0     0  0
 28  4  1  0     0  0
 29 19  1  0     0  0
 30 20  1  0     0  0
 31 35  1  0     0  0
 32  5  1  0     0  0
 33 31  1  0     0  0
 34  8  1  0     0  0
 35 25  1  0     0  0
 36 37  1  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 32  1  0     0  0
 40 26  1  0     0  0
 41 39  1  0     0  0
 21 19  2  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.50863830616573

><pIC50 value against TTDS00242>
6.50863830616573

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   -2.3458    0.8208    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3333   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6500    0.4208    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6458   -0.3750    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0208    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0208   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4542   -0.3792    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7000   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0625    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 30  1  0     0  0
 20 23  1  0     0  0
 21 25  1  0     0  0
 22 18  2  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 18  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 33  1  0     0  0
 32 34  1  0     0  0
 33 12  1  0     0  0
 34 12  1  0     0  0
 35 11  1  0     0  0
 36 11  1  0     0  0
  4  2  1  0     0  0
 13 22  1  0     0  0
 24 20  2  0     0  0
 26 21  2  0     0  0
 36 32  1  0     0  0
 35 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.32790214206428

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

  CDK    9/16/09,9:57

 33 37  0  0  0  0  0  0  0  0999 V2000
   -4.4009  -22.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021  -23.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873  -23.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891  -21.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690  -23.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738  -22.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268  -21.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128  -23.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147  -21.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023  -23.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500  -22.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669  -24.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552  -24.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183  -25.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931  -25.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934  -24.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459  -24.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942  -24.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082  -24.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919  -25.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628  -25.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464  -25.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664  -24.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455  -26.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154  -21.8308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456  -26.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666  -26.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808  -26.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057  -26.8914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937  -27.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776  -27.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755  -26.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904  -26.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 15 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.76120143728608

><pIC50 value against TTDS00242>
8.25414480482627

$$$$

  CDK    9/16/09,9:42

 23 26  0  0  0  0  0  0  0  0999 V2000
    8.9773   -7.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -8.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912   -9.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894   -7.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051   -7.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -8.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1962   -9.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848   -8.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958   -7.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5068   -8.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9191   -9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437   -9.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1569   -8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7396   -7.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9164   -7.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -7.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9823   -8.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914  -10.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768  -10.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767  -11.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921  -11.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092  -11.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4058  -10.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.62893213772826

><pIC50 value against TTDS00242>
5.88605664769316

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.9542   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    1.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6000   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -6.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18 31  1  0     0  0
 19 22  2  0     0  0
 20 25  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 20  1  0     0  0
 28 16  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 15  1  0     0  0
  6  4  1  0     0  0
 21 19  1  0     0  0
 17 16  2  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.29073003902417

><pIC50 value against TTDS00242>
6.81815641205523

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.7042    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  6  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 25  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 27  1  0     0  0
 24  8  1  0     0  0
 25 21  1  0     0  0
 26 14  1  0     0  0
 27 30  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
  4  5  1  0     0  0
  8 12  1  0     0  0
 15 17  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
5.61978875828839

$$$$

          11280715482D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.9542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    0.7958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2667   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0500   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11 28  1  0     0  0
 12  5  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 25  2  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 15  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 20  1  0     0  0
 28 31  1  0     0  0
 29 17  1  0     0  0
 30 19  1  0     0  0
 31 27  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34 16  1  0     0  0
 35 33  1  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
  6  4  1  0     0  0
 22 19  2  0     0  0
 18 17  2  0     0  0
 26 20  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.83268266525182

><pIC50 value against TTDS00242>
7

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21  9  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 15 14  2  0     0  0
  4 10  1  0     0  0
 11 12  1  0     0  0
 28 22  1  0     0  0
 26 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.96058588082386

><pIC50 value against TTDS00242>
5.96058588082386

$$$$

          05080814032D 1   1.00000     0.00000     0

 48 53  0     1  0            999 V2000
    9.7653  -13.8048    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7641  -14.6323    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4770  -15.0453    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4751  -13.3920    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1932  -13.8008    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1984  -14.6277    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9864  -14.8785    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4685  -14.2064    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9782  -13.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2896  -14.2010    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7059  -14.9146    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5302  -14.9098    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9390  -14.1922    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5176  -13.4780    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6948  -13.4863    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2282  -12.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0341  -12.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5899  -13.1874    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2842  -11.7915    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0901  -11.6150    0.0000 C   0  0  1  0  0  0           0  0  0
   14.3401  -10.8288    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6459  -12.2247    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1460  -10.6523    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3961   -9.8661    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2011   -9.6934    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4513   -8.9080    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8952   -8.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0858   -8.4775    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8394   -9.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1443   -7.5109    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2463  -15.6615    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8270  -16.3712    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0036  -16.3594    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5845  -17.0691    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9903  -17.7884    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8196  -17.7936    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2349  -17.0832    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5721  -18.4996    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7472  -18.4930    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3290  -19.2041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5040  -19.1974    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0858  -19.9085    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2608  -19.9019    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8568  -19.1831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0354  -19.1746    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6133  -19.8839    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0188  -20.6034    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8464  -20.6137    0.0000 C   0  0  0  0  0  0           0  0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  7 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  2  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 16  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  7  8  1  0     0  0
 35 38  1  0     0  0
 17 18  2  0     0  0
 38 39  1  0     0  0
  8  9  2  0     0  0
 39 40  1  0     0  0
 17 19  1  0     0  0
 40 41  1  0     0  0
  9  5  1  0     0  0
 41 42  1  0     0  0
 19 20  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  1     0  0
 10 11  2  0     0  0
 43 48  1  0     0  0
 44 45  1  0     0  0
 45 46  1  0     0  0
 46 47  1  0     0  0
 47 48  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.79317412396815

><pIC50 value against TTDS00242>
8.30980391997149

$$$$

          11280714562D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    3.3167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 26  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 13  2  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
  3  4  1  0     0  0
 19 21  2  0     0  0
  8 17  1  0     0  0
 23 24  1  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

          11280715512D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.5410  -25.6635    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5398  -26.4904    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2543  -26.9030    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2525  -25.2510    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9674  -25.6599    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9663  -26.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6787  -26.9005    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3970  -26.4899    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6811  -25.2446    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3972  -25.6633    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1157  -25.2525    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1193  -24.4233    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3984  -24.0065    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6829  -24.4196    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8256  -26.9020    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8343  -24.0129    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2559  -27.7275    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3907  -27.3126    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1159  -26.0862    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8249  -26.5070    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5439  -26.1032    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8278  -25.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9693  -24.0066    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
  8 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  2  0     0  0
  9 10  2  0     0  0
 11 22  1  0     0  0
  5  6  1  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
6.80410034759077

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.3424  -19.5594    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3412  -20.3856    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0549  -20.7979    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0532  -19.1472    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7675  -19.5557    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7663  -20.3831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4783  -20.7955    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1960  -20.3851    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4806  -19.1408    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1961  -19.5591    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9139  -19.1487    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9175  -18.3202    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1974  -17.9038    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4824  -18.3165    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9085  -20.7986    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6274  -20.7970    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0566  -21.6217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6256  -19.5637    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6321  -17.9101    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3445  -18.3238    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
  8 10  1  0     0  0
 12 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.93181413825384

><pIC50 value against TTDS00242>
6

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    2.3509  -11.8661    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0635  -11.4529    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7797  -11.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7800  -12.6898    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5668  -12.9451    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0653  -13.1076    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3523  -12.6935    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7381  -13.2435    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0715  -13.9978    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8916  -13.9137    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5663  -11.6066    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0510  -12.2738    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8692  -12.1868    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2037  -11.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7139  -10.7660    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8975  -10.8564    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0459  -10.0098    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4597  -12.9839    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4091  -10.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2856  -12.9851    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6995  -12.2705    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.89962945488244

><pIC50 value against TTDS00242>
6.01055018233331

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.6917   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0833    2.0833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7333   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    3.7458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7333   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    3.3000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0708    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5583    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10 19  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  6  2  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 17  1  0     0  0
 23 11  1  0     0  0
 24  5  1  0     0  0
 25 22  1  0     0  0
 26  9  1  0     0  0
 27 13  1  0     0  0
 28 13  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 29  2  0     0  0
  6  4  1  0     0  0
 31 30  1  0     0  0
 10 18  2  0     0  0
 22 23  2  0     0  0
  5  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
7.45717457304082

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
    1.7138    1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138   -1.2033    0.0000 S   0  0
    2.1812    2.6271    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
    1.1810    3.7461    0.0000 C   0  0
   -5.7685    7.5851    0.0000 N   0  0
    3.3558    2.8728    0.0000 O   0  0
    4.9397   -1.2009    0.0000 C   0  0
    4.7275    1.3885    0.0000 C   0  0
    1.6468    5.1720    0.0000 C   0  0
   -0.2868    3.4366    0.0000 C   0  0
    7.0761    0.2776    0.0000 C   0  0
   -0.8229    5.9788    0.0000 C   0  0
    6.2225    1.5110    0.0000 C   0  0
    6.4347   -1.0783    0.0000 C   0  0
    0.6449    6.2883    0.0000 C   0  0
   -1.2887    4.5530    0.0000 C   0  0
   16.4872    1.5761    0.0000 Cl  0  0
   -1.8276    7.0937    0.0000 O   0  0
   -4.3004    7.8968    0.0000 C   0  0
    8.2720    0.3756    0.0000 O   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -3.2957    6.7820    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -6.7744    8.6979    0.0000 C   0  0
   -6.2295    6.1576    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -7.6961    5.8431    0.0000 C   0  0
   -8.2410    8.3834    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -8.7019    6.9559    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  3  6  1  0
  5  6  1  0
  2  7  1  0
  4  8  1  0
  4 10  2  0
  7 11  1  0
  7 12  2  0
  8 13  2  0
  8 14  1  0
 12 17  1  0
 15 17  2  0
 11 18  2  0
 15 18  1  0
 13 19  1  0
 16 19  2  0
 14 20  2  0
 16 20  1  0
 16 22  1  0
  9 23  1  0
 15 24  1  0
  5 25  2  0
 22 26  1  0
 23 26  1  0
  6 27  2  0
  9 28  1  0
  9 29  1  0
 25 30  1  0
 29 31  1  0
 28 32  1  0
 27 33  1  0
 30 33  2  0
 31 34  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
7.45593195564972

$$$$

          01220811372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -3.6792  -24.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6792  -24.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9671  -25.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9671  -23.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2551  -24.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2552  -24.8677    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4696  -25.1230    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9840  -24.4547    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4695  -23.7865    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1600  -24.4546    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2519  -25.1707    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0762  -25.1711    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4895  -24.4561    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0726  -23.7392    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2497  -23.7424    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3930  -25.2802    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2149  -23.0022    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6508  -22.3018    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2578  -21.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6930  -20.8720    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5184  -20.8989    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9068  -21.6316    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4693  -22.3286    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9553  -20.1990    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5676  -19.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0045  -18.7709    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6168  -18.0427    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7897  -18.0138    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4019  -17.2897    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8356  -16.5885    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6611  -16.6149    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0530  -17.3426    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3145  -24.4550    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1375  -24.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3135  -23.6300    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3174  -25.2800    0.0000 O   0  0  0  0  0  0           0  0  0
  9 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  5  4  1  0     0  0
 20 21  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  4  2  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 13 33  1  0     0  0
  3  6  1  0     0  0
 33 34  1  0     0  0
  2 16  1  0     0  0
 33 35  2  0     0  0
  6  7  1  0     0  0
 33 36  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.86646109162978

><pIC50 value against TTDS00242>
9.20065945054642

$$$$

  CDK    9/16/09,9:51

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.4068    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    1.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -0.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    2.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 14 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 16 17  2  0  0  0  0 
  9  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  4  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  8 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.61618463401957

><pIC50 value against TTDS00242>
5.16115090926275

$$$$

  SciTegic01161211243D

 18 19  0  0  0  0            999 V2000
    7.3319    0.5250    0.0000 C   0  0
    7.3307   -0.3023    0.0000 C   0  0
    8.0456   -0.7152    0.0000 C   0  0
    8.7620   -0.3019    0.0000 N   0  0
    8.7591    0.5287    0.0000 C   0  0
    8.0438    0.9378    0.0000 C   0  0
    9.4721    0.9439    0.0000 C   0  0
   10.1881    0.5341    0.0000 C   0  0
   10.9010    0.9492    0.0000 C   0  0
   11.6154    0.5360    0.0000 C   0  0
   12.3278    0.9505    0.0000 C   0  0
   12.3252    1.7764    0.0000 C   0  0
   11.6041    2.1860    0.0000 C   0  0
   10.8947    1.7692    0.0000 C   0  0
   13.0375    2.1925    0.0000 O   0  0
    6.6159   -0.7143    0.0000 O   0  0
    9.4689    1.7689    0.0000 C   0  0
    8.7529    2.1787    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
 12 15  1  0
  3  4  2  0
  2 16  1  0
  7  8  1  0
  7 17  1  0
 17 18  1  0
M  END

><pIC50 value against TTDS00250>
7.76955107862173

><pIC50 value against TTDS00242>
7.18708664335714

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
    2.4361  -18.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479  -18.1622    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8633  -18.5713    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8636  -19.3978    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6497  -19.6529    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1497  -19.8152    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375  -19.4014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8238  -19.9510    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1569  -20.7044    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9762  -20.6204    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6492  -18.3158    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1334  -18.9822    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9508  -18.8953    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2849  -18.1426    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7956  -17.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9800  -17.5662    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1273  -16.7206    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417  -19.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4922  -16.9009    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -19.6929    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6721  -16.9907    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7802  -18.9790    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6052  -18.9802    0.0000 C   0  0  0  0  0  0           0  0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
 19 21  1  0     0  0
  8  9  1  0     0  0
 20 22  1  0     0  0
  9 10  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
7.03151705144607

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1917    0.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2042   -0.3125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9250   -0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.5125    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9167    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.3125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5125    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  2  5  1  1     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 10  1  0     0  0
  1 17  1  6     0  0
 18 11  1  0     0  0
  6 19  1  6     0  0
 20  4  1  0     0  0
 21 19  1  0     0  0
 14  8  1  0     0  0
 12  3  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
7.16749108729376

$$$$

          11280715432D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -2.2833    1.2000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625    0.7833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5625   -0.0542    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7208   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458    1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  4  9  1  6     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18 23  2  0     0  0
 19 16  2  0     0  0
 20 15  2  0     0  0
 21 13  1  0     0  0
 22 12  2  0     0  0
 23 14  1  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
  4  2  1  0     0  0
 11 19  1  0     0  0
 17 21  2  0     0  0
 22 18  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.48148606012211

><pIC50 value against TTDS00242>
8.58502665202918

$$$$

          11280715512D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.6744  -12.2469    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3902  -12.6594    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3902  -13.4844    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6744  -13.8969    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9585  -13.4844    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2468  -13.8969    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4691  -13.4844    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4691  -12.6594    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2468  -12.2469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9585  -12.6594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6744  -14.7219    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1019  -13.8969    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8178  -13.4844    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5337  -13.8969    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5337  -14.7219    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8178  -15.1344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1019  -14.7219    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2495  -15.1344    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1849  -12.2469    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2468  -14.7219    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1019  -12.2469    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1019  -11.4219    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3902  -11.0094    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3902  -10.1844    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 15 18  1  0     0  0
  3 12  1  0     0  0
  8 19  1  0     0  0
  6 20  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  2 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.60380065290426

><pIC50 value against TTDS00242>
6.74957999769111

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 38  0     1  0            999 V2000
   -1.9333    0.8708    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6417   -0.6167    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9208   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    0.0000    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2458    0.4833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2333   -0.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6083   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 10  1  0     0  0
  2  4  1  1     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9 25  1  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
  6 12  1  6     0  0
  7 13  1  6     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 29  1  0     0  0
 24 21  2  0     0  0
 25 33  1  0     0  0
 26 20  2  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 19  2  0     0  0
 30 23  1  0     0  0
 31 21  1  0     0  0
 32 22  1  0     0  0
 33 30  1  0     0  0
  7  3  1  0     0  0
 16 24  1  0     0  0
 27 22  2  0     0  0
 28 23  2  0     0  0
  5 14  1  0     0  0
  5  4  1  1     0  0
M  END

><pIC50 value against TTDS00250>
7.48148606012211

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   -1.0750   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.3542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4958   -2.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 24  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  8  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 12  1  0     0  0
 28 12  1  0     0  0
 29 17  2  0     0  0
 30 18  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
 10 13  2  0     0  0
 30 29  1  0     0  0
 21 16  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
7.4089353929735

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.5000   -1.5167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    3.8583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6625   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    2.2083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1333    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.0833   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 23  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12 17  1  0     0  0
 13 12  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25  8  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 19  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31  7  1  0     0  0
 26 27  2  0     0  0
  4  3  1  0     0  0
 12 16  2  0     0  0
 24 25  2  0     0  0
  7 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.33724216831843

><pIC50 value against TTDS00242>
7.33724216831843

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.6875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6000    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1125   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11 10  1  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  7  1  0     0  0
 21 20  1  0     0  0
  6  3  2  0     0  0
  9 11  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.49485002168009

><pIC50 value against TTDS00242>
7.30980391997149

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.2042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0833   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3500    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  4  3  0     0  0
  9 10  1  0     0  0
 10  7  2  0     0  0
 11  2  2  0     0  0
 12  5  1  0     0  0
 13 18  1  0     0  0
 14 12  2  0     0  0
 15  5  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22  8  1  0     0  0
 16  6  2  0     0  0
 14 11  1  0     0  0
 13  9  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.25963731050576

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

          11280715512D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -4.3536   -6.4158    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3547   -7.2419    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6409   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6427   -6.0036    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9283   -6.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9295   -7.2394    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2175   -7.6518    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4999   -7.2414    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2152   -5.9972    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4997   -6.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7819   -6.0051    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7783   -5.1766    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4985   -4.7602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2134   -5.1729    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0684   -7.6533    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0638   -4.7665    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6392   -8.4780    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9264   -4.7603    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 14 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.13076828026902

><pIC50 value against TTDS00242>
5.98716277529483

$$$$

  SciTegic03291108582D

 32 35  0  0  1  0            999 V2000
   -0.3716    0.3758    0.0000 S   0  0
   -3.1825   -1.3466    0.0000 S   0  0
   -0.7841    1.0903    0.0000 O   0  0
    0.0409   -0.3387    0.0000 O   0  0
   -7.5163    2.8508    0.0000 O   0  0
   -3.2295    0.3758    0.0000 N   0  0
   -1.0861   -0.0367    0.0000 N   0  0
   -4.6584    1.2008    0.0000 N   0  0
   -2.5150   -0.0367    0.0000 C   0  0
   -1.8005    0.3758    0.0000 C   0  0
   -2.5150   -0.8617    0.0000 C   0  0
    0.3429    0.7883    0.0000 C   0  0
   -3.9440   -0.0367    0.0000 C   0  0
   -3.2295    1.2008    0.0000 C   0  0
   -5.3729    1.6133    0.0000 C   0  0
   -4.6584    0.3758    0.0000 C   0  0
   -3.9440    1.6133    0.0000 C   0  0
   -1.8476   -1.3466    0.0000 C   0  0
   -1.8005    1.2008    0.0000 C   0  0
    0.3429    1.6133    0.0000 C   0  0
    1.0573    0.3758    0.0000 C   0  0
   -2.9275   -2.1312    0.0000 C   0  0
   -2.1025   -2.1312    0.0000 C   0  0
   -6.0874    1.2008    0.0000 C   0  0
   -5.3729    2.4383    0.0000 C   0  0
   -6.8018    2.4383    0.0000 C   0  0
    1.0573    2.0258    0.0000 C   0  0
    1.7718    0.7883    0.0000 C   0  0
   -6.8018    1.6133    0.0000 C   0  0
   -6.0874    2.8508    0.0000 C   0  0
    1.7718    1.6133    0.0000 C   0  0
   -8.2308    2.4383    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 12  1  0
  2 11  1  0
  2 22  1  0
  5 26  1  0
  5 32  1  0
  6  9  1  0
  6 13  1  0
  6 14  1  0
  7 10  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
  9 10  1  0
  9 11  1  0
 10 19  1  0
 11 18  2  0
 12 20  2  0
 12 21  1  0
 13 16  1  0
 14 17  1  0
 15 24  2  0
 15 25  1  0
 18 23  1  0
 20 27  1  0
 21 28  2  0
 22 23  2  0
 24 29  1  0
 25 30  2  0
 26 29  2  0
 26 30  1  0
 27 31  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714562D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 P   0  0  3  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5625   -6.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3208   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 16  2  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13 30  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 26  2  0     0  0
 24 28  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 24  1  0     0  0
 30 32  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 13  1  0     0  0
 34 13  1  0     0  0
 35 18  1  0     0  0
 36 17  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 35  1  0     0  0
 40 36  1  0     0  0
 41 37  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 24 27  2  0     0  0
 23 25  1  0     0  0
 41 38  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   10.4279    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4267    0.7245    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1379    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1360    1.9619    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8524    1.5541    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8530    0.7291    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6378    0.4746    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6369    1.8094    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1212    1.1368    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9413    1.2193    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2836    1.9735    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7994    2.6462    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9728    2.5648    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1381    3.3962    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7133    0.3140    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5250    0.4298    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4911    3.2320    0.0000 I   0  0  0  0  0  0           0  0  0
   13.1102   -0.2810    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5186   -0.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1038   -1.7066    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.88605664769316

><pIC50 value against TTDS00242>
6.90657831483776

$$$$

          11280715432D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    0.5750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -3.4542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5208   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875    2.7458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458    1.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6375   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    3.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7000    4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9833    4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21  7  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 10  1  0     0  0
 27 10  2  0     0  0
 28 29  1  0     0  0
 29 12  2  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 32 26  2  0     0  0
 33 28  1  0     0  0
 34 30  1  0     0  0
 35 21  2  0     0  0
 36 21  1  0     0  0
 37 35  1  0     0  0
 38 36  2  0     0  0
 39 38  1  0     0  0
  4  3  1  0     0  0
 13 22  2  0     0  0
 28 11  2  0     0  0
 30 32  1  0     0  0
  8 15  1  0     0  0
 39 37  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.59705117065559

><pIC50 value against TTDS00242>
9.06550154875643

$$$$

          11280715012D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.6042   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3125   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 16  2  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14  4  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19  5  1  0     0  0
 20 10  1  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 17  2  0     0  0
 25 19  1  0     0  0
 26 30  2  0     0  0
 27 25  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 24  1  0     0  0
 31 28  2  0     0  0
  6  4  2  0     0  0
 10 11  1  0     0  0
 29 31  1  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.48148606012211

><pIC50 value against TTDS00242>
7.15490195998574

$$$$

          11280715542D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -3.5418  -11.2723    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8281  -10.8581    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1153  -11.2690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1109  -12.0940    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3264  -12.3447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3334  -11.0101    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8437  -11.6761    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0251  -11.5890    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3099  -10.8331    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1760  -10.1632    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0006  -10.2532    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1565   -9.4133    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8265  -12.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5463  -12.0990    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1567  -12.6548    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8197  -13.4096    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9976  -13.3187    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4389  -12.3349    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4891   -9.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3341  -12.3137    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1578   -8.8339    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6441   -8.1704    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3127   -7.4174    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  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 19 21  1  0     0  0
 13  4  1  0     0  0
 21 22  1  0     0  0
  3  2  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.36653154442041

><pIC50 value against TTDS00242>
6.16685288808721

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    0.7917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2125   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 18  1  0     0  0
 17 21  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 11  2  0     0  0
 22 16  1  0     0  0
 23 14  1  0     0  0
 24 17  1  0     0  0
  4  3  1  0     0  0
 20 17  2  0     0  0
 19 16  2  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30980391997149

><pIC50 value against TTDS00242>
7.76955107862173

$$$$

          11280715102D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.2917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16 19  2  0     0  0
 17 20  1  0     0  0
 18 24  1  0     0  0
 19 10  1  0     0  0
 20 12  2  0     0  0
 21  9  2  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 18  1  0     0  0
 28 27  1  0     0  0
 29 15  1  0     0  0
  4  2  2  0     0  0
 21 16  1  0     0  0
 23 18  2  0     0  0
 22 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04095860767891

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

          11280715032D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    3.9917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 12  2  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17 15  2  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 27  1  0     0  0
 27 20  2  0     0  0
 28 23  2  0     0  0
 29 28  1  0     0  0
 10  3  1  0     0  0
 16 14  2  0     0  0
 29 25  2  0     0  0
 19 26  2  0     0  0
 13 11  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

  Mrv0541 04051115152D          

 26 29  0  0  0  0            999 V2000
   -1.7584    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -0.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -0.4014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8047   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7600    0.3256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3254    1.0269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4992    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1037   -0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  6  1  0  0  0  0
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  6  7  1  6  0  0  0
 23  3  1  0  0  0  0
 13  7  2  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  0  0  0  0
 10 12  2  0  0  0  0
 23 24  1  0  0  0  0
  9  8  2  0  0  0  0
 25 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.27572413039921

><pIC50 value against TTDS00242>
7.3585258894959

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   16.9368  -12.4221    0.0000 C   0  0
   16.9356  -13.2471    0.0000 C   0  0
   17.6483  -13.6588    0.0000 C   0  0
   17.6465  -12.0105    0.0000 C   0  0
   18.3599  -12.4186    0.0000 C   0  0
   18.3633  -13.2491    0.0000 C   0  0
   19.0804  -13.6592    0.0000 O   0  0
   19.7987  -13.2433    0.0000 C   0  0  1  0  0  0
   20.3165  -10.6109    0.0000 O   0  0
   19.7961  -12.4175    0.0000 C   0  0
   19.0736  -11.9980    0.0000 C   0  0
   18.9459  -11.1355    0.0000 C   0  0
   19.4949  -10.5499    0.0000 C   0  0
   20.8075  -11.2661    0.0000 C   0  0
   20.5748  -12.0995    0.0000 C   0  0
   21.1796  -12.7156    0.0000 C   0  0
   22.0172  -12.4995    0.0000 C   0  0
   22.2468  -11.6619    0.0000 C   0  0
   21.6403  -11.0494    0.0000 C   0  0
   23.0868  -11.4415    0.0000 O   0  0
   20.5120  -13.6530    0.0000 C   0  0
   20.5102  -14.4757    0.0000 C   0  0
   21.2226  -14.8853    0.0000 C   0  0
   21.9352  -14.4723    0.0000 C   0  0
   21.9307  -13.6455    0.0000 C   0  0
   21.2177  -13.2396    0.0000 C   0  0
   22.6490  -14.8811    0.0000 O   0  0
   23.3599  -14.4673    0.0000 C   0  0
   24.0737  -14.8760    0.0000 C   0  0
   24.7847  -14.4622    0.0000 N   0  0
   16.2229  -13.6579    0.0000 O   0  0
   24.8680  -13.6444    0.0000 C   0  0
   25.5316  -14.7896    0.0000 C   0  0
   25.6921  -13.4812    0.0000 C   0  0
   26.0902  -14.1792    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 30 32  1  0
 30 33  1  0
 32 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
8.92081875395237

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.5450  -21.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439  -22.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600  -22.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582  -21.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754  -21.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797  -22.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694  -22.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532  -22.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624  -21.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759  -22.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285  -22.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070  -21.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825  -21.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277  -22.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549  -22.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181  -22.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932  -22.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831  -23.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964  -24.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244  -24.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310  -23.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 17  2  0  0  0  0 
  5  6  1  0  0  0  0 
 16 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  2 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.8153085691824

><pIC50 value against TTDS00242>
5.72124639904717

$$$$

          11290712382D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.9212  -13.2930    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9201  -14.1202    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6344  -14.5330    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6327  -12.8803    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3476  -13.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3461  -14.1223    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0627  -14.5376    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7851  -14.1247    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7865  -13.2920    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0654  -12.8722    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0601  -15.3626    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6341  -15.3581    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2066  -12.8808    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6305  -12.0553    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5020  -12.8815    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2145  -13.2977    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9295  -12.8878    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9321  -12.0620    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2138  -11.6477    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5017  -12.0601    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6471  -11.6504    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3437  -11.6408    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3414  -10.8159    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0547  -10.4014    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6258  -10.4054    0.0000 C   0  0  0  0  0  0           0  0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  7 11  2  0     0  0
 23 24  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
6.85387196432176

$$$$

          11280715012D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 16  2  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 13  1  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21 10  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 20  2  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 26  2  0     0  0
 31 24  1  0     0  0
 32 25  2  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
 35 28  1  0     0  0
 36 33  2  0     0  0
  6  5  2  0     0  0
 10 11  1  0     0  0
 35 29  2  0     0  0
 34 31  2  0     0  0
 30 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.60205999132796

><pIC50 value against TTDS00242>
6.88605664769316

$$$$

  SciTegic10191216002D

 20 22  0  0  0  0            999 V2000
   11.9694   -5.8275    0.0000 C   0  0
   11.9681   -6.6541    0.0000 C   0  0
   12.6803   -7.0666    0.0000 C   0  0
   12.6783   -5.4153    0.0000 C   0  0
   13.3910   -5.8235    0.0000 C   0  0
   13.3943   -6.6514    0.0000 C   0  0
   14.1044   -7.0638    0.0000 N   0  0
   14.8207   -6.6536    0.0000 C   0  0
   14.8221   -5.8257    0.0000 C   0  0
   14.1069   -5.4082    0.0000 C   0  0
   15.5374   -5.4189    0.0000 C   0  0
   16.2484   -5.8348    0.0000 C   0  0
   16.9651   -5.4254    0.0000 C   0  0
   16.9633   -4.6004    0.0000 C   0  0
   16.2472   -4.1866    0.0000 C   0  0
   15.5381   -4.5986    0.0000 C   0  0
   17.6800   -4.1893    0.0000 O   0  0
   11.2515   -7.0655    0.0000 O   0  0
   14.0997   -7.8876    0.0000 C   0  0
   13.3856   -8.2956    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  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
  9 11  1  0
  4  1  1  0
 14 17  1  0
  5 10  1  0
  2 18  1  0
  6  7  1  0
  7 19  1  0
  7  8  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00250>
7.08092190762393

><pIC50 value against TTDS00242>
5.85078088734462

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    0.6750   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 14 17  2  0     0  0
 15  7  1  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
  9 12  1  0     0  0
 14 16  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.43179827593301

><pIC50 value against TTDS00242>
7.85387196432176

$$$$

          11280715132D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.2292  -10.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5167  -10.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0875  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -9.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8042  -10.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -11.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -9.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250  -10.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500  -10.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750  -10.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -9.4542    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23 10  1  0     0  0
 24 10  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
  6  5  1  0     0  0
 26 27  1  0     0  0
 17 11  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.37986394502624

><pIC50 value against TTDS00242>
6.92081875395237

$$$$

  SciTegic01161211212D

 25 27  0  0  0  0            999 V2000
    8.3360   -7.4621    0.0000 C   0  0
    8.3348   -8.2898    0.0000 C   0  0
    9.0478   -8.7027    0.0000 C   0  0
    9.7672   -8.2893    0.0000 C   0  0
    9.7640   -7.4582    0.0000 C   0  0
    9.0458   -7.0493    0.0000 C   0  0
    7.6196   -8.7012    0.0000 O   0  0
   10.4765   -7.0420    0.0000 C   0  0
   11.1930   -7.4510    0.0000 C   0  0
   11.9055   -7.0350    0.0000 C   0  0
   11.1971   -8.2761    0.0000 C   0  0
   10.4847   -8.6921    0.0000 C   0  0
   10.4724   -6.2171    0.0000 C   0  0
   11.1854   -5.8027    0.0000 C   0  0
   11.1817   -4.9784    0.0000 C   0  0
   10.4645   -4.5685    0.0000 C   0  0
    9.7497   -4.9890    0.0000 C   0  0
    9.7570   -5.8119    0.0000 C   0  0
   12.6179   -7.4467    0.0000 C   0  0
   13.3299   -7.0313    0.0000 C   0  0
   13.3263   -6.2054    0.0000 C   0  0
   12.6046   -5.7966    0.0000 C   0  0
   11.8956   -6.2143    0.0000 C   0  0
   14.0381   -5.7884    0.0000 O   0  0
   10.4594   -3.7434    0.0000 O   0  0
  6  1  1  0
  8 13  1  0
  1  2  2  0
 13 14  2  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  5  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  2  0
 23 10  1  0
  5  6  2  0
 21 24  1  0
 11 12  1  0
 16 25  1  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

          11280715332D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    5.3250   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -8.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -5.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3375   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -8.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7667   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -9.2625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -9.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 24  2  0     0  0
 20 26  1  0     0  0
 21 38  1  0     0  0
 22 37  1  0     0  0
 23 19  1  0     0  0
 24 30  1  0     0  0
 25 28  2  0     0  0
 26 31  2  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 21  2  0     0  0
 31 22  1  0     0  0
 32 14  1  0     0  0
 33 20  1  0     0  0
 34 10  1  0     0  0
 35 34  1  0     0  0
 36 10  1  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 39 16  1  0     0  0
 40 16  2  0     0  0
 41 40  1  0     0  0
 42 39  2  0     0  0
 43 41  2  0     0  0
  8 17  1  0     0  0
  3  5  2  0     0  0
 20 27  2  0     0  0
 19 25  1  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
5.6903698325741

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    2.6042    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  8  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
  4  7  1  0     0  0
 16 13  2  0     0  0
 12  6  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.18708664335714

><pIC50 value against TTDS00242>
6.76955107862173

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
 10  8  2  0     0  0
  5  4  1  0     0  0
  7 11  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.88605664769316

><pIC50 value against TTDS00242>
5.88605664769316

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.7500    2.2083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7500    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333    1.7958    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0333    0.9708    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4625    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.9875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1750    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1125    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6125    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375    3.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 29  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14 20  1  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 11 21  1  1     0  0
 22 25  2  0     0  0
 23 28  2  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
 26 16  2  0     0  0
 27 15  2  0     0  0
 28 18  1  0     0  0
 29 33  1  0     0  0
 30 23  1  0     0  0
 31 19  1  0     0  0
 32 22  1  0     0  0
 33 30  1  0     0  0
 34 21  1  0     0  0
 35 21  1  0     0  0
  2  4  1  0     0  0
 24 13  1  0     0  0
 22 26  1  0     0  0
 23 27  1  0     0  0
 14 11  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.45593195564972

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -3.3708   -2.1167    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0833   -1.7042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.7958   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5083   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958    3.2583    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0833   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.1167    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.5083   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7833    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9417   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7833    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6708    4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2042    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4792    4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8250    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 24  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 14  2  0     0  0
 18 10  2  0     0  0
 19  2  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 20  1  0     0  0
 24 27  1  0     0  0
 25  4  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28 31  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 25  2  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
  3  5  2  0     0  0
 28  9  2  0     0  0
 20 21  2  0     0  0
 17 18  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.657

><pIC50 value against TTDS00242>
7.72124639904717

$$$$

          11280715442D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.8250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2583   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11 10  1  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  7  1  0     0  0
  6  3  2  0     0  0
  9 11  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
6.98716277529483

$$$$

  SciTegic01161211262D

 23 25  0  0  0  0            999 V2000
    3.3944   -3.4083    0.0000 C   0  0
    3.3932   -4.2357    0.0000 C   0  0
    4.1081   -4.6485    0.0000 C   0  0
    4.1063   -2.9955    0.0000 C   0  0
    2.6798   -2.9960    0.0000 O   0  0
    4.8216   -3.4047    0.0000 C   0  0
    4.8250   -4.2331    0.0000 C   0  0
    5.5403   -4.6422    0.0000 C   0  0
    6.2567   -4.2273    0.0000 C   0  0
    5.5344   -2.9892    0.0000 O   0  0
    6.2506   -3.3988    0.0000 C   0  0
    5.5425   -5.4672    0.0000 O   0  0
    6.9627   -2.9822    0.0000 C   0  0
    7.6795   -3.3906    0.0000 F   0  0
    6.9579   -2.1572    0.0000 F   0  0
    7.6750   -2.5625    0.0000 F   0  0
    6.9729   -4.6367    0.0000 C   0  0
    6.9716   -5.4594    0.0000 C   0  0
    7.6871   -5.8687    0.0000 C   0  0
    8.4007   -5.4531    0.0000 C   0  0
    8.3944   -4.6238    0.0000 C   0  0
    7.6785   -4.2183    0.0000 C   0  0
    6.2576   -5.8728    0.0000 C   0  0
 10 11  1  0
  1  5  1  0
  8 12  2  0
  6  7  1  0
 11 13  1  0
  2  3  1  0
 13 14  1  0
  3  7  2  0
 13 15  1  0
  1  2  2  0
 13 16  1  0
  6  4  2  0
  9 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 11  2  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  6 10  1  0
 21 22  2  0
 22 17  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00250>
7.33441900898205

><pIC50 value against TTDS00242>
7.3585258894959

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.2333   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5125   -1.7250    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.6625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3750   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -2.9667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6250    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9 13  2  0     0  0
  5 10  1  1     0  0
  6 11  1  1     0  0
 12 27  1  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 14  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  2  3  1  0     0  0
 19 22  1  0     0  0
  9  7  1  0     0  0
 24 20  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.97715938912347

><pIC50 value against TTDS00242>
8.27572413039921

$$$$

  SciTegic10041218052D

 30 33  0  0  1  0            999 V2000
    9.8075   -5.0711    0.0000 C   0  0  2  0  0  0
    9.0862   -6.3065    0.0000 C   0  0  1  0  0  0
    9.7929   -5.8933    0.0000 C   0  0  2  0  0  0
    8.3714   -5.8919    0.0000 C   0  0  1  0  0  0
    7.6533   -6.3109    0.0000 C   0  0
    9.0869   -4.6452    0.0000 C   0  0
    8.3688   -5.0584    0.0000 C   0  0  2  0  0  0
    7.6558   -7.1329    0.0000 C   0  0
    9.0887   -7.1286    0.0000 C   0  0
   10.5815   -6.1478    0.0000 C   0  0
    6.9441   -5.9020    0.0000 C   0  0
   10.5888   -4.8118    0.0000 C   0  0  2  0  0  0
    6.9398   -2.5965    0.0000 C   0  0
    8.3764   -7.5418    0.0000 C   0  0
    6.9491   -7.5461    0.0000 C   0  0
   11.0705   -5.4897    0.0000 C   0  0
    7.6579   -2.1832    0.0000 O   0  0
    6.9423   -3.4186    0.0000 N   0  0
    6.2343   -7.1373    0.0000 C   0  0
    6.2318   -6.3152    0.0000 C   0  0
    9.7993   -4.2491    0.0000 C   0  0
    7.6483   -4.6496    0.0000 C   0  0
   10.8491   -4.0403    0.0000 O   0  0
    7.6571   -3.8274    0.0000 C   0  0
    6.2338   -1.3597    0.0000 Br  0  0
    5.5276   -7.5505    0.0000 O   0  0
    6.2363   -2.1818    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  0
  4  7  1  0
  5  4  1  0
  6  1  1  0
  7  6  1  0
  8  5  2  0
  9  2  1  0
 10  3  1  0
 11  5  1  0
 12  1  1  0
 13 18  1  0
 14  9  1  0
 15  8  1  0
 16 12  1  0
 17 13  2  0
 18 24  1  0
 19 20  1  0
 20 11  2  0
  1 21  1  1
  7 22  1  1
 12 23  1  1
 24 22  1  0
 25 27  1  0
 26 19  1  0
 27 13  1  0
 10 16  1  0
  2  4  1  0
  8 14  1  0
 15 19  2  0
  4 28  1  6
  2 29  1  1
  3 30  1  6
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
6.95860731484177

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    1.4417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    1.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4083    1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11 26  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 19  2  0     0  0
 19 10  1  0     0  0
 20  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 20  2  0     0  0
 32 12  2  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
 13 15  2  0     0  0
  3  4  2  0     0  0
 14 18  1  0     0  0
 23 21  1  0     0  0
 31 32  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.15490195998574

><pIC50 value against TTDS00242>
9.15490195998574

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    3.7042   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -0.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4292   -0.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4292   -1.4875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -2.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.5833    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 21  1  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 16  2  0     0  0
 15 17  2  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 14  7  1  0     0  0
 18 15  1  0     0  0
 30 31  1  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.46852108295774

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.5500    0.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5500    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8375   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9 27  1  0     0  0
 10  4  1  0     0  0
 11  2  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 19  2  0     0  0
 19  8  1  0     0  0
 20 23  1  0     0  0
 21 24  2  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 15  1  0     0  0
 25 14  2  0     0  0
 26 21  1  0     0  0
 27 30  1  0     0  0
 28 18  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  5 12  1  0     0  0
 22 20  2  0     0  0
 13 18  1  0     0  0
 25 21  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.00436480540245

><pIC50 value against TTDS00242>
7.05551732784983

$$$$

  SciTegic03291108482D

 17 18  0  0  0  0            999 V2000
   -1.8153   -3.4578    0.0000 F   0  0
   -1.1009    2.7297    0.0000 O   0  5
    0.3281    2.7297    0.0000 O   0  0
   -0.3864   -0.9828    0.0000 N   0  0
    0.3281    0.2547    0.0000 N   0  0
   -0.3864    2.3172    0.0000 N   0  3
   -0.3864   -0.1578    0.0000 C   0  0
   -0.3864    1.4922    0.0000 C   0  0
   -1.1009   -1.3953    0.0000 C   0  0
   -1.1009    0.2547    0.0000 C   0  0
    0.3281    1.0797    0.0000 C   0  0
   -1.1009    1.0797    0.0000 C   0  0
   -1.1009   -2.2203    0.0000 C   0  0
   -1.8153   -2.6328    0.0000 C   0  0
   -1.8153   -0.9828    0.0000 C   0  0
   -2.5298   -2.2203    0.0000 C   0  0
   -2.5298   -1.3953    0.0000 C   0  0
  1 14  1  0
  2  6  1  0
  3  6  2  0
  4  7  1  0
  4  9  1  0
  5  7  1  0
  5 11  2  0
  6  8  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
  9 15  2  0
 10 12  1  0
 13 14  2  0
 14 16  1  0
 15 17  1  0
 16 17  2  0
M  CHG  2   2  -1   6   1
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.9292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.5042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.6375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
  4  5  1  0     0  0
 11  7  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
6.57511836336893

$$$$

  SciTegic01161211252D

 33 37  0  0  0  0            999 V2000
   -4.8114  -17.9259    0.0000 C   0  0
   -4.8125  -18.7514    0.0000 C   0  0
   -4.0993  -19.1634    0.0000 C   0  0
   -4.1011  -17.5141    0.0000 C   0  0
   -3.3873  -17.9223    0.0000 C   0  0
   -3.3839  -18.7535    0.0000 C   0  0
   -2.6663  -19.1639    0.0000 O   0  0
   -1.9476  -18.7476    0.0000 C   0  0  1  0  0  0
   -1.4296  -16.1136    0.0000 O   0  0
   -1.9502  -17.9212    0.0000 C   0  0
   -2.6732  -17.5015    0.0000 C   0  0
   -2.8010  -16.6385    0.0000 C   0  0
   -2.2517  -16.0526    0.0000 C   0  0
   -0.9382  -16.7692    0.0000 C   0  0
   -1.1709  -17.6031    0.0000 C   0  0
   -0.5658  -18.2195    0.0000 C   0  0
    0.2723  -18.0033    0.0000 C   0  0
    0.5020  -17.1651    0.0000 C   0  0
   -0.1048  -16.5523    0.0000 C   0  0
    1.3427  -16.9446    0.0000 O   0  0
   -1.2339  -19.1576    0.0000 C   0  0
   -1.2356  -19.9807    0.0000 C   0  0
   -0.5227  -20.3906    0.0000 C   0  0
    0.1902  -19.9775    0.0000 C   0  0
    0.1857  -19.1500    0.0000 C   0  0
   -0.5278  -18.7439    0.0000 C   0  0
    0.9045  -20.3864    0.0000 O   0  0
    1.6159  -19.9724    0.0000 C   0  0
   -5.5257  -19.1624    0.0000 O   0  0
    2.3302  -20.3813    0.0000 C   0  0
    3.0416  -19.9673    0.0000 C   0  0
    3.7559  -20.3763    0.0000 O   0  0
    3.0387  -19.1441    0.0000 O   0  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
  2 29  1  0
 10 11  2  0
 28 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 31 32  2  0
 14 15  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00250>
6.60205999132796

><pIC50 value against TTDS00242>
6.92081875395237

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.2333   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5125   -1.7250    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1917    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6250    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
  3 11  1  1     0  0
  4 12  1  1     0  0
 13 27  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18  9  1  0     0  0
 19 23  2  0     0  0
 20 10  1  0     0  0
 21 25  1  0     0  0
 22 14  2  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 16  2  0     0  0
 26 21  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  2  1  0     0  0
  9  8  1  0     0  0
 19 22  1  0     0  0
 24 21  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.38383968715242

><pIC50 value against TTDS00242>
7.86966623150499

$$$$

          01230816052D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.2987  -25.1131    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000  -25.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5870  -26.3537    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5890  -24.7004    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1293  -25.1091    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1302  -25.9366    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8463  -26.3476    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5616  -25.9323    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5566  -25.1017    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8400  -24.6944    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2661  -24.6844    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9836  -25.0941    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6948  -24.6777    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6900  -23.8518    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9678  -23.4441    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2594  -23.8628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0151  -26.3523    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8354  -23.8694    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1186  -23.4609    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1162  -22.6370    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5999  -22.2287    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3130  -22.6453    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3056  -23.4745    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5891  -23.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0304  -22.2377    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7420  -22.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4593  -22.2477    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1709  -22.6652    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8853  -22.2615    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5876  -22.6754    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5890  -23.5008    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8762  -23.9105    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1618  -23.4948    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4013  -23.4338    0.0000 O   0  0  0  0  0  0           0  0  0
  9 11  1  0     0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.31875876262441

><pIC50 value against TTDS00242>
9.49485002168009

$$$$

          11280715332D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    4.4500   -3.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4500   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500   -8.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4417   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7375   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -8.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1750   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -9.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.1625   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -6.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -7.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9 16  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  4  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 19 25  1  0     0  0
 20 28  1  0     0  0
 21 10  1  0     0  0
 22 38  1  0     0  0
 23 39  1  0     0  0
 24 19  1  0     0  0
 25 32  2  0     0  0
 26 30  1  0     0  0
 27 29  1  0     0  0
 28 31  2  0     0  0
 29 22  2  0     0  0
 30 23  2  0     0  0
 31 22  1  0     0  0
 32 23  1  0     0  0
 33 18  1  0     0  0
 34 20  1  0     0  0
 35 15  1  0     0  0
 36 35  1  0     0  0
 37 15  1  0     0  0
 38 33  1  0     0  0
 39 36  1  0     0  0
 40 21  1  0     0  0
 41 21  2  0     0  0
 42 41  1  0     0  0
 43 40  2  0     0  0
 44 42  2  0     0  0
 17  9  1  0     0  0
 43 44  1  0     0  0
  4  6  2  0     0  0
 20 27  2  0     0  0
 19 26  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30980391997149

><pIC50 value against TTDS00242>
5.83863199776503

$$$$

          11280715282D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.8125   -2.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5250   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  3  0     0  0
  4  5  3  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  8  2  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14 18  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 16 14  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.38721614328026

><pIC50 value against TTDS00242>
7.85387196432176

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    1.4417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    1.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8375    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4000   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12 27  1  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 13  2  0     0  0
 20 22  2  0     0  0
 21 10  2  0     0  0
 22 11  1  0     0  0
 23 25  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 14 16  2  0     0  0
  4  5  2  0     0  0
 15 20  1  0     0  0
 24 23  2  0     0  0
 21 19  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715012D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 15  2  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
  6  4  2  0     0  0
 10 11  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.18045606445813

><pIC50 value against TTDS00242>
6.67778070526608

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   10.3565    0.7070    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0701    1.1211    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7828    0.7103    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7871   -0.1145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5715   -0.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5645    0.9692    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0541    0.3033    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8725    0.3903    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2074    1.1462    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7216    1.8159    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8972    1.7259    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0541    2.5656    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0716   -0.5329    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3520   -0.1195    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -0.6752    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0786   -1.4298    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9006   -1.3389    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4588   -0.3553    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4088    2.3921    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2316   -0.3342    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7401    3.1449    0.0000 C   0  0  0  0  0  0           0  0  0
 13  4  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.13667713987954

><pIC50 value against TTDS00242>
6.33724216831843

$$$$

          11280715332D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    5.3250   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12 17  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18 23  2  0     0  0
 19 25  1  0     0  0
 20 38  1  0     0  0
 21 37  1  0     0  0
 22 18  1  0     0  0
 23 29  1  0     0  0
 24 27  2  0     0  0
 25 30  2  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31 13  1  0     0  0
 32 19  1  0     0  0
 33  9  1  0     0  0
 34 33  1  0     0  0
 35  9  1  0     0  0
 36 12  2  0     0  0
 37 31  1  0     0  0
 38 34  1  0     0  0
 39 17  2  0     0  0
 40 41  2  0     0  0
 41 39  1  0     0  0
  8 15  1  0     0  0
  3  5  2  0     0  0
 19 26  2  0     0  0
 36 40  1  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.30102999566398

><pIC50 value against TTDS00242>
6.17069622716897

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.4167   -2.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4167   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1375   -3.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -4.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
 10 22  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  2  0     0  0
 21 17  1  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  7  2  0     0  0
 26 21  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  4  2  1  0     0  0
 18 12  1  0     0  0
 30 16  1  0     0  0
 20 17  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.93930215964639

><pIC50 value against TTDS00242>
8.39794000867204

$$$$

          11280715312D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
    7.0542   -0.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17  7  2  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 16  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 18  2  0     0  0
 24 22  2  0     0  0
  9  8  1  0     0  0
  3  7  1  0     0  0
 13 14  2  0     0  0
 21 17  1  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.36754270781528

><pIC50 value against TTDS00242>
7.23657200643706

$$$$

          11280714522D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    2.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    2.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  6  2  0     0  0
  9  7  1  0     0  0
  5 10  1  1     0  0
  4 11  1  1     0  0
 12 28  1  0     0  0
 13  2  2  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 22  2  0     0  0
 21 25  1  0     0  0
 22 19  1  0     0  0
 23 18  2  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 14  8  1  0     0  0
  5  4  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.26841123481326

><pIC50 value against TTDS00242>
6.97881070093006

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.2667    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.0083    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0333   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167    1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8  6  2  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11 17  1  0     0  0
 12  3  1  0     0  0
 13 10  2  0     0  0
 14  4  2  0     0  0
 15 14  1  0     0  0
 16  6  1  0     0  0
 17 16  2  0     0  0
 18 12  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 15  5  2  0     0  0
 13  9  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.13667713987954

><pIC50 value against TTDS00242>
6.27818938478745

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
    3.4170   -7.1741    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4158   -8.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1302   -8.4136    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1284   -6.7617    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8432   -7.1705    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8435   -7.9964    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6291   -8.2514    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6287   -6.9151    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1148   -7.5873    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9354   -7.5029    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2764   -6.7472    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7902   -6.0751    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9632   -6.1585    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1279   -5.3230    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6822   -7.4573    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5205   -8.2985    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4791   -5.4912    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4656   -8.2526    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1041   -9.0105    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2796   -9.0059    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7015   -8.4126    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  1     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 11 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
 16 19  1  6     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
  2 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.34678748622466

><pIC50 value against TTDS00242>
6.50863830616573

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -4.2576  -13.2513    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2587  -14.0783    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5442  -14.4909    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5460  -12.8387    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8310  -13.2477    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8322  -14.0757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1196  -14.4885    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4014  -14.0778    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1173  -12.8323    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4012  -13.2511    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6826  -12.8403    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6790  -12.0110    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3999  -11.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1155  -12.0074    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9731  -14.4900    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0361  -11.6005    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5425  -15.3154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4076  -14.9004    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1248  -15.3073    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0297  -13.2556    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
 11 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.49485002168009

><pIC50 value against TTDS00242>
6.99567862621736

$$$$

  SciTegic01161211243D

 34 37  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917   -0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 O   0  0
   -1.0028    1.5132    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -1.8562  -11.0797    0.0000 N   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
   14.9165   -4.1622    0.0000 Cl  0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   -1.8047   -7.1086    0.0000 O   0  0
   -2.3287   -9.6552    0.0000 C   0  0
   -3.3560    1.3452    0.0000 O   0  0
    8.2762   -0.2625    0.0000 O   0  0
   -1.3321   -8.5331    0.0000 C   0  0
   -2.8507  -12.2027    0.0000 C   0  0
   -0.3864  -11.3796    0.0000 C   0  0
    0.0888  -12.8023    0.0000 C   0  0
   -2.3754  -13.6254    0.0000 C   0  0
   -0.9057  -13.9253    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  5  1  0
  1  6  1  0
  5  7  2  0
  2  8  1  0
  4  9  2  0
  8 11  2  0
  8 12  1  0
  7 13  1  0
  6 14  1  0
  9 15  1  0
 13 15  2  0
 12 18  2  0
 16 18  1  0
 11 19  1  0
 16 19  2  0
 14 21  1  0
 14 22  2  0
 17 23  2  0
 22 23  1  0
 17 24  1  0
 21 24  2  0
 17 25  1  0
 10 26  1  0
 13 27  1  0
 16 28  1  0
 25 29  1  0
 26 29  1  0
 10 30  1  0
 10 31  1  0
 31 32  1  0
 30 33  1  0
 32 34  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00250>
10.301029995664

><pIC50 value against TTDS00242>
10.301029995664

$$$$

          11280715272D 1   1.00000     0.00000     0

 19 20  0     1  0            999 V2000
    5.5167   -4.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8125   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  3  0     0  0
  3  4  1  0     0  0
  4 13  1  6     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  7  2  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 12  9  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
6.88605664769316

$$$$

          11280715542D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    8.9060   -9.5983    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6196   -9.1843    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3323   -9.5952    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3367  -10.4199    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1211  -10.6707    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1140   -9.3363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6036  -10.0021    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4222   -9.9151    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7570   -9.1593    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2713   -8.4895    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4468   -8.5795    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6037   -7.7396    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6211  -10.8384    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9015  -10.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2912  -10.9806    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6281  -11.7354    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4501  -11.6444    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0084  -10.6609    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9583   -7.9132    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.6403  -11.3407    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  2  0     0  0
 13  4  2  0     0  0
  3  2  2  0     0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.33724216831843

><pIC50 value against TTDS00242>
5.89722338511656

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    1.4792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    1.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7958    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12 27  1  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 11  2  0     0  0
 20 21  2  0     0  0
 21 10  1  0     0  0
 22 25  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 22  1  0     0  0
 27 30  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 26  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 13 15  2  0     0  0
  3  6  2  0     0  0
 14 20  1  0     0  0
 24 22  2  0     0  0
 19 23  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.58502665202918

><pIC50 value against TTDS00242>
9

$$$$

          11280715452D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.2167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
  4  5  1  0     0  0
 13 15  2  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
7.35654732351381

$$$$

          11280715012D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 15  2  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
  6  4  2  0     0  0
 10 11  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.95078197732982

><pIC50 value against TTDS00242>
6.42021640338319

$$$$

          11280715532D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    0.0076  -21.0739    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0063  -21.8996    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7176  -22.3115    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7156  -20.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4321  -21.0700    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4326  -21.8950    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2174  -22.1495    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2165  -20.8146    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7007  -21.4873    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5209  -21.4048    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8632  -20.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3790  -19.9778    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5524  -20.0593    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7178  -19.2277    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7070  -22.3101    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1047  -22.1942    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0706  -19.3920    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.6899  -22.9051    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.34678748622466

><pIC50 value against TTDS00242>
6.49620931694282

$$$$

          11280715462D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
   -2.6458   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0333   -0.4542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3208   -0.8667    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4958   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6000    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.4167    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.7458   -0.0292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  2  6  1  1     0  0
  3  7  1  1     0  0
  8 20  1  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13 15  2  0     0  0
 14 17  1  0     0  0
 15 11  1  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 23  1  0     0  0
 21  5  1  0     0  0
 22 13  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
  3 30  1  6     0  0
  2 31  1  6     0  0
  4  3  1  0     0  0
 13 16  1  0     0  0
 14 18  2  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30102999566398

><pIC50 value against TTDS00242>
7.42021640338319

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 10  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 16  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 24  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.91364016932525

><pIC50 value against TTDS00242>
5.91364016932525

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.9292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  3  0     0  0
  6 11  2  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12 13  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
  3 12  1  0     0  0
  6  7  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.09151498112135

><pIC50 value against TTDS00242>
5.85325198636936

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
    7.3652    1.4917    0.0000 C   0  0
    7.3641    0.6643    0.0000 C   0  0
    8.0789    0.2515    0.0000 C   0  0
    8.0771    1.9045    0.0000 C   0  0
    8.7925    1.4953    0.0000 C   0  0
    8.7932    0.6685    0.0000 C   0  0
    9.5085    0.2575    0.0000 C   0  0
   10.2236    0.6723    0.0000 C   0  0
   10.2188    1.5023    0.0000 C   0  0
    9.5029    1.9095    0.0000 C   0  0
    9.4985    2.7345    0.0000 O   0  0
    8.0808   -0.5735    0.0000 O   0  0
    8.7962   -0.9844    0.0000 C   0  0
    8.7981   -1.8094    0.0000 C   0  0
    9.5097   -0.5702    0.0000 O   0  0
    8.0820   -2.2192    0.0000 C   0  0
    8.0836   -3.0434    0.0000 C   0  0
    8.7996   -3.4551    0.0000 C   0  0
    9.5154   -3.0365    0.0000 C   0  0
    9.5104   -2.2136    0.0000 C   0  0
    8.8026   -4.2800    0.0000 O   0  0
    8.0896   -4.6952    0.0000 C   0  0
 10 11  1  0
  2  3  1  0
  3 12  1  0
  5  6  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 13 15  2  0
  1  2  2  0
 14 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  9 10  2  0
 18 21  1  0
 10  5  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00250>
5.57348873863543

><pIC50 value against TTDS00242>
6.09963287134353

$$$$

  SciTegic01161211243D

 37 40  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -1.8562  -11.0797    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
   14.9165   -4.1622    0.0000 Cl  0  0
   -1.8047   -7.1086    0.0000 O   0  0
   -2.3287   -9.6552    0.0000 C   0  0
   -1.3321   -8.5331    0.0000 C   0  0
   -3.6217    1.4865    0.0000 O   0  0
    8.5761   -0.2862    0.0000 O   0  0
   -2.8507  -12.2027    0.0000 C   0  0
   -0.3864  -11.3796    0.0000 C   0  0
   -4.6560    0.8780    0.0000 C   0  0
    9.1020   -1.3649    0.0000 C   0  0
    0.0888  -12.8023    0.0000 C   0  0
   -2.3754  -13.6254    0.0000 C   0  0
   -0.9057  -13.9253    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  2  0
 10 16  1  0
  8 17  1  0
  9 18  1  0
 17 18  2  0
 16 21  2  0
 19 21  1  0
 13 22  2  0
 20 22  1  0
 15 23  1  0
 19 23  2  0
 14 24  1  0
 20 24  2  0
 19 26  1  0
 11 27  1  0
 26 28  1  0
 27 28  1  0
 17 29  1  0
 20 30  1  0
 11 31  1  0
 11 32  1  0
 29 33  1  0
 30 34  1  0
 32 35  1  0
 31 36  1  0
 35 37  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.52287874528034

$$$$

  SciTegic10041218062D

 45 48  0  0  1  0            999 V2000
    9.8061   -5.0636    0.0000 C   0  0  1  0  0  0
    9.7938   -5.8926    0.0000 C   0  0  2  0  0  0
   11.0769   -5.4944    0.0000 C   0  0
    9.0857   -6.3079    0.0000 C   0  0  1  0  0  0
    8.3632   -5.8855    0.0000 C   0  0  1  0  0  0
   10.5947   -4.8131    0.0000 C   0  0  2  0  0  0
   10.5830   -6.1590    0.0000 C   0  0
    7.6551   -6.3097    0.0000 C   0  0
    7.6561   -7.1432    0.0000 C   0  0
   16.9258  -10.3494    0.0000 N   0  3
    9.0836   -4.6411    0.0000 C   0  0
    8.3621   -5.0565    0.0000 C   0  0
    9.0867   -7.1280    0.0000 C   0  0
    6.9459   -5.9006    0.0000 C   0  0
   17.8556   -9.0959    0.0000 Pt  0  6
    8.3786   -7.5434    0.0000 C   0  0
    6.9480   -7.5452    0.0000 C   0  0
   16.2156   -9.1113    0.0000 N   0  3
   16.2176  -10.7559    0.0000 C   0  0
    6.2343   -7.1405    0.0000 C   0  0
   10.9414   -4.0505    0.0000 O   0  0
   18.6492   -9.3177    0.0000 Cl  0  0
   18.2692   -8.3823    0.0000 Cl  0  0
   11.8923   -5.3998    0.0000 C   0  0
    6.2333   -6.3160    0.0000 C   0  0
    9.8006   -4.2391    0.0000 C   0  0
   11.2873   -6.2785    0.0000 C   0  0
   15.5085  -10.3557    0.0000 C   0  0
   17.6349  -10.7541    0.0000 C   0  0
    5.5217   -7.5469    0.0000 O   0  0
   15.5075   -9.5267    0.0000 C   0  0
   12.2479   -4.6595    0.0000 O   0  0
   15.8091   -8.4032    0.0000 C   0  0
   16.2187  -11.5849    0.0000 C   0  0
   12.1074   -6.2774    0.0000 C   0  0
   14.9846   -8.4042    0.0000 C   0  0
   13.7537   -7.6971    0.0000 C   0  0
   14.5781   -7.6961    0.0000 C   0  0
   13.3383   -6.9890    0.0000 C   0  0
   12.5227   -6.9900    0.0000 C   0  0
   17.6359  -11.5831    0.0000 C   0  0
   16.9278  -11.9985    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  5  1  0
  9 16  1  0
 10 19  2  0
 11  1  1  0
 12 11  1  0
 13  4  1  0
 14  8  2  0
 16 13  1  0
 17  9  2  0
 18 33  1  0
 19 28  1  0
 20 17  1  0
  6 21  1  1
 22 15  1  0
 23 15  1  0
 24  3  1  0
 25 14  1  0
  1 26  1  1
 27  3  1  0
 28 31  1  0
 29 10  1  0
 30 20  1  0
 31 18  1  0
 32 24  1  0
 33 36  1  0
 34 19  1  0
 35 27  1  0
 36 38  1  0
 37 39  1  0
 38 37  1  0
 39 40  1  0
 40 35  1  0
 41 42  1  0
 42 34  2  0
  7  3  1  0
  5 12  1  0
  8  9  1  0
 25 20  2  0
 29 41  2  0
  5 43  1  6
  4 44  1  1
  2 45  1  6
M  CHG  3  10   1  15  -2  18   1
M  END

><pIC50 value against TTDS00250>
5.76955107862173

><pIC50 value against TTDS00242>
5.76955107862173

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    3.7042    0.3458    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7000   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -0.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4250   -0.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -2.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2667   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  6     0  0
  9 20  1  0     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
  2  4  1  0     0  0
 11 16  1  0     0  0
 32 30  1  0     0  0
 18 15  1  0     0  0
 31 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
8.58502665202918

$$$$

  SciTegic03291108542D

 25 27  0  0  0  0            999 V2000
   -3.5488    1.2742    0.0000 O   0  0
   -2.1199    3.7492    0.0000 O   0  0
   -2.1199    1.2742    0.0000 N   0  0
   -0.6909    3.7492    0.0000 N   0  0
   -3.5488   -1.2008    0.0000 N   0  0
   -1.4054    2.5117    0.0000 C   0  0
   -1.4054    0.8617    0.0000 C   0  0
   -2.8344    0.8617    0.0000 C   0  0
   -2.1199    2.0992    0.0000 C   0  0
    0.0235    2.5117    0.0000 C   0  0
   -1.4054    3.3367    0.0000 C   0  0
    0.0235    3.3367    0.0000 C   0  0
   -0.6909    2.0992    0.0000 C   0  0
   -2.8344    0.0367    0.0000 C   0  0
    0.7380    2.0992    0.0000 C   0  0
    0.7380    3.7492    0.0000 C   0  0
   -3.5488   -0.3758    0.0000 C   0  0
   -2.1199   -0.3758    0.0000 C   0  0
   -0.6909    0.4492    0.0000 C   0  0
   -0.9929    1.5762    0.0000 C   0  0
   -1.8179    0.1472    0.0000 C   0  0
    1.4525    2.5117    0.0000 C   0  0
    1.4525    3.3367    0.0000 C   0  0
   -2.1199   -1.2008    0.0000 C   0  0
   -2.8344   -1.6133    0.0000 C   0  0
  1  8  2  0
  2 11  1  0
  3  7  1  0
  3  8  1  0
  3  9  1  0
  4 11  2  0
  4 12  1  0
  5 17  2  0
  5 25  1  0
  6  9  1  0
  6 11  1  0
  6 13  2  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 14  1  0
 10 12  1  0
 10 13  1  0
 10 15  2  0
 12 16  2  0
 14 17  1  0
 14 18  2  0
 15 22  1  0
 16 23  1  0
 18 24  1  0
 22 23  2  0
 24 25  2  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714522D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    3.2792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -1.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9917   -1.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2792    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2750   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5625   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.2667    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  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  4  9  1  1     0  0
  5 10  1  1     0  0
 11 28  1  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 21  2  0     0  0
 20 24  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
  6  3  1  0     0  0
 22 19  1  0     0  0
 14  8  1  0     0  0
 23 20  2  0     0  0
 39 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.3429441471429

><pIC50 value against TTDS00242>
7.14874165128093

$$$$

          11280715012D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    0.4042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0833   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    0.1958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0833   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 22  1  0     0  0
 15 17  2  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19  7  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23  8  2  0     0  0
 24  8  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 32 31  1  0     0  0
  7  5  2  0     0  0
 18 15  1  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.52287874528034

><pIC50 value against TTDS00242>
5.52287874528034

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -0.9441   -2.2753    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9441   -3.0951    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3725   -3.0951    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6394   -3.4900    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0867   -3.4900    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1545   -2.0197    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6394   -1.8584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1545   -3.3433    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3115   -2.6889    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6394   -4.3204    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0867   -4.3204    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3725   -4.7341    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9441   -1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0867   -2.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7936   -3.0951    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7936   -4.7341    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5110   -3.4900    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5110   -4.3204    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.2251   -4.7330    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1090   -1.3287    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3725   -2.2619    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0945   -1.8492    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1024   -1.0246    0.0000 C   0  0  0  0  0  0           0  0  0
  4  2  1  0     0  0
  2  8  1  0     0  0
  3 21  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 14  1  1     0  0
  5 15  1  0     0  0
  6  9  1  0     0  0
 21  7  1  0     0  0
  9  8  1  0     0  0
 12 10  1  0     0  0
 16 11  1  0     0  0
 12 11  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 18 17  1  0     0  0
 18 19  1  1     0  0
  2  1  1  0     0  0
  6 20  1  1     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
 14 22  3  0     0  0
  1 13  1  1     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.76700388960785

><pIC50 value against TTDS00242>
6

$$$$

          02180811102D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
    4.0238   -9.6389    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0225  -10.4631    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7365  -10.8765    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7345   -9.2301    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4446   -9.6348    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4483  -10.4653    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1671  -10.8770    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8827  -10.4588    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5975  -10.8698    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5958  -11.6918    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3051  -12.0980    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0186  -11.6874    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0132  -10.8611    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3032  -10.4543    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1596   -9.2161    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8820   -9.6260    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4986   -9.0653    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1557   -8.3086    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3275   -8.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3100   -9.2259    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8758  -11.2821    0.0000 H   0  0  0  0  0  0           0  0  0
    7.6009  -10.0428    0.0000 H   0  0  0  0  0  0           0  0  0
    5.4344   -8.7943    0.0000 H   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
  1  2  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 15 19  1  0     0  0
  5  4  2  0     0  0
  1 20  1  0     0  0
  8  9  1  0     0  0
  8 21  1  6     0  0
  4  1  1  0     0  0
 16 22  1  6     0  0
  9 10  2  0     0  0
 15 23  1  6     0  0
M  END

><pIC50 value against TTDS00250>
7.29242982390206

><pIC50 value against TTDS00242>
6.57348873863543

$$$$

          05080814032D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
   -2.1142   -3.8778    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3994   -2.6398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4006   -3.4673    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6878   -3.8802    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6898   -2.2270    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0284   -2.6358    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0335   -3.4627    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8215   -3.7135    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3035   -3.0414    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8133   -2.3754    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1246   -3.0360    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5409   -3.7495    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3651   -3.7447    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7740   -3.0272    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3526   -2.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5298   -2.3213    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0633   -1.5893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8691   -1.4127    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4249   -2.0224    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1192   -0.6266    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9250   -0.4501    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1750    0.3360    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4808   -1.0598    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9810    0.5126    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2310    1.2987    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0360    1.4714    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2861    2.2567    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7301    2.8673    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9207    2.6872    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6743    1.9022    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9791    3.6537    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8279   -3.4642    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5430   -3.8756    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2568   -3.4620    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9719   -3.8734    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6845   -3.4574    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3974   -3.8652    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4030   -4.6905    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6894   -5.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9701   -4.6968    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  6  1  0     0  0
 20 21  1  0     0  0
  5  2  1  0     0  0
 21 22  1  0     0  0
  6  7  1  0     0  0
 21 23  1  1     0  0
 11 12  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
  3  4  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  4  7  2  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  2  3  2  0     0  0
 28 31  1  0     0  0
  3  1  1  0     0  0
 15 16  2  0     0  0
  1 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  9 11  1  0     0  0
 33 34  1  0     0  0
  6  5  2  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 10 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 35 40  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.63078414258986

><pIC50 value against TTDS00242>
7.88605664769316

$$$$

          11280715402D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    0.5792    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.2333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2083    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3500   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875    2.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7833   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9 16  2  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 30  1  0     0  0
 14  7  1  0     0  0
 15  6  2  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22 26  1  0     0  0
 23 27  2  0     0  0
 24 14  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 22  1  0     0  0
 32 29  1  0     0  0
 33 13  1  0     0  0
 34 13  1  0     0  0
 35 24  1  0     0  0
 36 35  1  0     0  0
 37 35  1  0     0  0
 38 33  1  0     0  0
 39 34  1  0     0  0
 40 39  1  0     0  0
  3  4  1  0     0  0
 23 28  1  0     0  0
  8  9  1  0     0  0
 22 25  2  0     0  0
 40 38  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.9181   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -3.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -2.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -3.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -3.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -1.8487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -4.7107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 14 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 11 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.18045606445813

><pIC50 value against TTDS00242>
5.3936186348894

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.6333   -2.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0875   -3.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375    2.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 15  1  0     0  0
 15  7  2  0     0  0
 16  1  1  0     0  0
 17 19  2  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26  9  2  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
 17 18  1  0     0  0
  5 10  1  0     0  0
 11 14  2  0     0  0
 32 31  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.081

><pIC50 value against TTDS00242>
8.745

$$$$

          11280715432D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -0.2083   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.6000    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.82390874094432

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   11.8974    0.7780    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8963   -0.0481    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6100   -0.4603    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6082    1.1902    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3226    0.7816    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3214   -0.0455    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0333   -0.4579    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7508   -0.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0356    1.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7510    0.7782    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4689    1.1886    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4725    2.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7523    2.4336    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0374    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4634   -0.4610    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1826   -0.4594    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1869    2.4273    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6057    2.0140    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1805    0.7737    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  4 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17392519729917

><pIC50 value against TTDS00242>
5.73048705578208

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
    2.4897   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    1.4984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
5.91506642506328

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -1.7600   -2.7775    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0478   -2.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3324   -2.7740    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3277   -3.6002    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4597   -3.8538    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4521   -2.5155    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9364   -3.1817    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7515   -3.0939    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0884   -2.3408    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6003   -1.6749    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7789   -1.7617    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3441   -3.8931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9262   -4.6061    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1004   -4.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3137   -5.3111    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0935   -6.0253    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9229   -6.0267    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3371   -5.3178    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9327   -0.9200    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2893   -1.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6242   -0.3467    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1354    0.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6857    0.2297    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0157   -0.5309    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5288   -1.1933    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1723    0.8951    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8427    1.6512    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    2.3166    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1533    2.2259    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6375    2.8885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4542    2.8001    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7917    2.0455    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3022    1.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4792    1.4693    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0462   -4.0195    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7609   -3.6077    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4755   -4.0229    0.0000 O   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  1 36  2  0     0  0
 10 19  2  0     0  0
 35  4  2  0     0  0
 11 20  1  0     0  0
 20 21  2  0     0  0
  6 11  2  0     0  0
 21 22  1  0     0  0
  7  8  1  0     0  0
 22 23  2  0     0  0
  8  9  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 11  1  0     0  0
 23 26  1  0     0  0
  4  5  1  0     0  0
 26 27  1  0     0  0
  7 12  1  0     0  0
 27 28  1  0     0  0
  5  7  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 12 13  1  0     0  0
  6  3  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 35 36  1  0     0  0
  3  2  2  0     0  0
 15 16  2  0     0  0
  2  1  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74472749489669

><pIC50 value against TTDS00242>
7.85387196432176

$$$$

          11280715532D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -5.5431  -21.6176    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5444  -22.4431    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8331  -22.8550    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8351  -21.2057    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1188  -21.6135    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1182  -22.4385    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3334  -22.6930    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3343  -21.3582    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500  -22.0308    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0299  -21.9483    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6876  -21.1941    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1719  -20.5214    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9984  -20.6029    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8330  -19.7714    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2577  -22.8536    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4462  -22.7377    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4801  -19.9357    0.0000 Br  0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.87289520163519

><pIC50 value against TTDS00242>
6.05403929642243

$$$$

          11280715132D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.1667   -1.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6000   -1.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1792   -2.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -1.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    2.0000    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.4125   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19  8  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 18  1  0     0  0
  5  6  1  0     0  0
 22 20  2  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.65757731917779

><pIC50 value against TTDS00242>
6.78251605578609

$$$$

  SciTegic01161211252D

 33 37  0  0  0  0            999 V2000
    3.8998  -11.8446    0.0000 C   0  0
    3.8986  -12.6696    0.0000 C   0  0
    4.6113  -13.0813    0.0000 C   0  0
    4.6095  -11.4331    0.0000 C   0  0
    5.3228  -11.8410    0.0000 C   0  0
    5.3262  -12.6717    0.0000 C   0  0
    6.0433  -13.0818    0.0000 O   0  0
    6.7616  -12.6658    0.0000 C   0  0
    7.2794  -10.0335    0.0000 O   0  0
    6.7590  -11.8399    0.0000 C   0  0
    6.0365  -11.4205    0.0000 C   0  0
    5.9088  -10.5581    0.0000 C   0  0
    6.4578   -9.9725    0.0000 C   0  0
    7.7705  -10.6887    0.0000 C   0  0
    7.5378  -11.5221    0.0000 C   0  0
    8.1425  -12.1381    0.0000 C   0  0
    8.9802  -11.9220    0.0000 C   0  0
    9.2097  -11.0843    0.0000 C   0  0
    8.6033  -10.4719    0.0000 C   0  0
   10.0498  -10.8640    0.0000 O   0  0
    7.4749  -13.0755    0.0000 C   0  0
    7.4732  -13.8982    0.0000 C   0  0
    8.1856  -14.3078    0.0000 C   0  0
    8.8981  -13.8949    0.0000 C   0  0
    8.8936  -13.0680    0.0000 C   0  0
    8.1806  -12.6621    0.0000 C   0  0
    9.6119  -14.3036    0.0000 O   0  0
   10.3229  -13.8898    0.0000 C   0  0
   11.0367  -14.2985    0.0000 C   0  0
    3.1858  -13.0803    0.0000 O   0  0
   11.7476  -13.8847    0.0000 O   0  0
   11.0397  -15.1211    0.0000 O   0  0
   12.4615  -14.2935    0.0000 C   0  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  0
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
 29 31  1  0
  1  2  2  0
 29 32  2  0
 14 15  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
8.31875876262441

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.8125    1.8833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8125    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000    1.4625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1000    0.6458    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5250    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -3.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4875   -2.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2375    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9583    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667    3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
  3 10  1  6     0  0
  4 11  1  6     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19  9  1  0     0  0
 20 23  1  0     0  0
 21 25  1  0     0  0
 22 19  2  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29 19  1  0     0  0
 30 21  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
  2  4  1  0     0  0
 22 13  1  0     0  0
 21 26  2  0     0  0
 20 24  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715432D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.5917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.6292    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    2.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    1.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    3.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    3.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458    6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 23  1  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21  6  2  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 10  1  0     0  0
 27 10  2  0     0  0
 28 13  2  0     0  0
 29 13  1  0     0  0
 30 31  1  0     0  0
 31 12  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
 34 26  2  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 38 30  1  0     0  0
 39 32  1  0     0  0
 40 37  1  0     0  0
  4  3  1  0     0  0
 15 22  2  0     0  0
 30 11  2  0     0  0
 32 34  1  0     0  0
  8 16  1  0     0  0
 37 35  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30627305107635

><pIC50 value against TTDS00242>
8.56224943717961

$$$$

          11280715242D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -0.8083    3.9458    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7958    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    3.5333    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0750    2.6958    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5208    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6375    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    3.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    5.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  8  5  2  0     0  0
  9 22  1  0     0  0
  4 10  1  6     0  0
  3 11  1  6     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15 17  1  0     0  0
 16 18  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21  8  1  0     0  0
 22 13  1  0     0  0
 23 25  1  0     0  0
 24 27  2  0     0  0
 25  7  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 19  2  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 24  1  0     0  0
 32  9  1  0     0  0
  2  4  1  0     0  0
 14 26  1  0     0  0
 28 24  1  0     0  0
 15 12  2  0     0  0
  9 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.43770713554353

><pIC50 value against TTDS00242>
8.44369749923271

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.7042   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0125   -1.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0458    1.9333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    3.5833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7375   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    3.1583    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10 19  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  6  2  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 17  1  0     0  0
 23 11  1  0     0  0
 24  5  1  0     0  0
 25 22  1  0     0  0
 26  9  1  0     0  0
 27 13  1  0     0  0
 28 13  2  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
  6  4  1  0     0  0
 32 30  1  0     0  0
 10 18  2  0     0  0
 22 23  2  0     0  0
  5  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280715432D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
    0.5875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.7542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4583   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    5.5667    0.0000 N   0  3  0  0  0  0           0  0  0
    1.0625   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    2.1500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625    5.5792    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.5833    3.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000    4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    4.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 21  1  0     0  0
 10 17  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 27  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17 29  2  0     0  0
 18  7  1  0     0  0
 19  6  2  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  8  2  0     0  0
 25  7  2  0     0  0
 26 30  2  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 33  1  0     0  0
 30 16  1  0     0  0
 31 16  2  0     0  0
 32 18  1  0     0  0
 33 18  2  0     0  0
 34 11  2  0     0  0
 35 11  1  0     0  0
 36 37  1  0     0  0
 37 14  2  0     0  0
 38 39  1  0     0  0
 39 35  2  0     0  0
 40 34  1  0     0  0
 41 36  1  0     0  0
 42 38  1  0     0  0
  4  3  1  0     0  0
 17 28  1  0     0  0
 36 12  2  0     0  0
 38 40  2  0     0  0
  9 20  1  0     0  0
 13 26  1  0     0  0
M  CHG  2   6   1  15  -1
M  END

><pIC50 value against TTDS00250>
8.89619627904404

><pIC50 value against TTDS00242>
8.66756154008439

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.0708    0.1250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0708   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.2875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3500   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7833   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9 20  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
  4  2  1  0     0  0
 16 11  1  0     0  0
 30 32  2  0     0  0
 18 15  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
7.92445303860747

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.8458    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    1.5833    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5583   -0.9000    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5583    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10 13  2  0     0  0
 11 10  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  1  1  0     0  0
 18 11  2  0     0  0
 19 14  2  0     0  0
 20 18  1  0     0  0
  6  2  2  0     0  0
 10  9  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.07572071393812

><pIC50 value against TTDS00242>
7.03621217265444

$$$$

  SciTegic10041218052D

 26 29  0  0  1  0            999 V2000
    9.7952   -5.0763    0.0000 C   0  0  2  0  0  0
    7.6626   -6.3036    0.0000 C   0  0
    9.7947   -5.8993    0.0000 C   0  0  2  0  0  0
    7.6620   -7.1324    0.0000 C   0  0
    8.3716   -5.8983    0.0000 C   0  0  2  0  0  0
    9.0743   -6.3045    0.0000 C   0  0  1  0  0  0
    6.9588   -7.5434    0.0000 C   0  0
    9.0754   -4.6586    0.0000 C   0  0
    8.3705   -7.5443    0.0000 C   0  0
    8.3721   -5.0754    0.0000 C   0  0
    9.0737   -7.1333    0.0000 C   0  0
    6.9599   -5.8974    0.0000 C   0  0
   10.5832   -6.1398    0.0000 C   0  0
   10.5841   -4.8139    0.0000 C   0  0  2  0  0  0
    6.2447   -7.1314    0.0000 C   0  0
    6.2453   -6.3027    0.0000 C   0  0
   11.0637   -5.4886    0.0000 C   0  0
    9.7958   -4.2362    0.0000 C   0  0
    5.5014   -7.5538    0.0000 O   0  0
   10.8017   -4.0139    0.0000 O   0  0
    6.9583   -8.3664    0.0000 C   0  0
    7.6776   -9.6013    0.0000 O   0  0
    7.6667   -8.7783    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  5  1  0
  3  1  1  0
  4  2  2  0
  5 10  1  0
  6  3  1  0
  7  4  1  0
  8  1  1  0
  9 11  1  0
 10  8  1  0
 11  6  1  0
 12  2  1  0
 13  3  1  0
 14  1  1  0
 15 16  1  0
 16 12  2  0
 17 14  1  0
  1 18  1  1
 19 15  1  0
 14 20  1  1
 21  7  1  0
 22 23  1  0
 23 21  1  0
 17 13  1  0
  5  6  1  0
  9  4  1  0
 15  7  2  0
  5 24  1  6
  6 25  1  1
  3 26  1  6
M  END

><pIC50 value against TTDS00250>
6.82973828460504

><pIC50 value against TTDS00242>
6.82973828460504

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.4125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -2.7375    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6750   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    2.2208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8500    3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4875   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0250   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0875    4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8 17  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 20  2  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  6  2  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 12  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25  8  1  0     0  0
 26 27  1  0     0  0
 27 11  2  0     0  0
 28 30  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 25  1  0     0  0
 34 25  1  0     0  0
  4  3  1  0     0  0
 13 19  1  0     0  0
 26 10  2  0     0  0
 28 29  2  0     0  0
  8 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.46954415641532

><pIC50 value against TTDS00242>
9.55284196865778

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -1.4481   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    0.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.3247    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 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 20  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 17 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
5.82390874094432

><pIC50 value against TTDS00242>
6.11350927482752

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   17.4516  -25.1943    0.0000 C   0  0
   17.4505  -26.0198    0.0000 C   0  0
   18.1638  -26.4318    0.0000 C   0  0
   18.1620  -24.7824    0.0000 C   0  0
   18.8758  -25.1906    0.0000 C   0  0
   18.8792  -26.0219    0.0000 C   0  0
   19.5968  -26.4323    0.0000 O   0  0
   20.3156  -26.0160    0.0000 C   0  0  1  0  0  0
   20.8337  -23.3818    0.0000 O   0  0
   20.3130  -25.1895    0.0000 C   0  0
   19.5899  -24.7698    0.0000 C   0  0
   19.4621  -23.9068    0.0000 C   0  0
   20.0115  -23.3208    0.0000 C   0  0
   21.3251  -24.0375    0.0000 C   0  0
   21.0923  -24.8714    0.0000 C   0  0
   21.6975  -25.4880    0.0000 C   0  0
   22.5356  -25.2718    0.0000 C   0  0
   22.7653  -24.4335    0.0000 C   0  0
   22.1585  -23.8206    0.0000 C   0  0
   23.6060  -24.2130    0.0000 O   0  0
   21.0293  -26.4260    0.0000 C   0  0
   21.0276  -27.2492    0.0000 C   0  0
   21.7406  -27.6591    0.0000 C   0  0
   22.4535  -27.2459    0.0000 C   0  0
   22.4490  -26.4184    0.0000 C   0  0
   21.7355  -26.0122    0.0000 C   0  0
   23.1679  -27.6550    0.0000 O   0  0
   23.8793  -27.2408    0.0000 C   0  0
   24.5937  -27.6499    0.0000 C   0  0
   25.3051  -27.2357    0.0000 N   0  0
   16.7373  -26.4309    0.0000 O   0  0
   26.0177  -27.6495    0.0000 C   0  0
   26.7270  -27.2388    0.0000 C   0  0
   26.7283  -26.4153    0.0000 N   0  0
   26.0142  -26.0040    0.0000 C   0  0
   25.2986  -26.4163    0.0000 C   0  0
   27.4414  -26.0039    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
 30 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 30 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 16 17  2  0
 34 37  1  0
M  END

><pIC50 value against TTDS00250>
7.06550154875643

><pIC50 value against TTDS00242>
8.06048074738138

$$$$

          11280715102D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   10.1792    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125    3.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9667    3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8375    0.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0667    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375    4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5292    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167    4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3625    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7125    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3167    4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3167   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1375    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9917    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4792    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 22  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15 18  2  0     0  0
 16 20  1  0     0  0
 17 10  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 21  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28  9  2  0     0  0
 29 14  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 33  2  0     0  0
  4  2  2  0     0  0
 17 15  1  0     0  0
 19 16  2  0     0  0
 35 32  1  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.22184874961636

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.0306   -3.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -4.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -5.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -4.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -3.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -3.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -4.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -5.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -6.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.45593195564972

><pIC50 value against TTDS00242>
6.34969247686806

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
   -0.8083    3.9458    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7958    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    3.5333    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0750    2.6958    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5208    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    3.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    5.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11 15  1  0     0  0
 12 31  1  0     0  0
 13  6  2  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20  8  1  0     0  0
 21 23  2  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
  2  4  1  0     0  0
 13 22  1  0     0  0
 24 21  1  0     0  0
 14 11  2  0     0  0
 12 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.79317412396815

><pIC50 value against TTDS00242>
8.44369749923271

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    1.2542    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  8  2  0     0  0
 12  9  1  0     0  0
 13  3  2  0     0  0
 14  7  1  0     0  0
 15 12  2  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18 14  2  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 10  7  2  0     0  0
  8  5  1  0     0  0
 18 19  1  0     0  0
 11 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.3767507096021

><pIC50 value against TTDS00242>
5.53003079050004

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
    6.1885    0.6698    0.0000 C   0  0
    6.1873   -0.1562    0.0000 C   0  0
    6.9010   -0.5685    0.0000 C   0  0
    6.8992    1.0818    0.0000 C   0  0
    7.6134    0.6734    0.0000 C   0  0
    7.6168   -0.1583    0.0000 C   0  0
    8.3348   -0.5690    0.0000 O   0  0
    9.0540   -0.1525    0.0000 C   0  0  2  0  0  0
    9.5725    2.4833    0.0000 O   0  0
    9.0514    0.6745    0.0000 C   0  0
    8.3280    1.0945    0.0000 C   0  0
    8.2001    1.9580    0.0000 C   0  0
    8.7498    2.5444    0.0000 C   0  0
   10.0642    1.8272    0.0000 C   0  0
    9.8312    0.9928    0.0000 C   0  0
   10.4367    0.3760    0.0000 C   0  0
   11.2754    0.5923    0.0000 C   0  0
   11.5052    1.4311    0.0000 C   0  0
   10.8980    2.0443    0.0000 C   0  0
   12.3464    1.6517    0.0000 O   0  0
    9.7683   -0.5627    0.0000 C   0  0
    9.7665   -1.3863    0.0000 C   0  0
   10.4798   -1.7965    0.0000 C   0  0
   11.1933   -1.3830    0.0000 C   0  0
   11.1888   -0.5551    0.0000 C   0  0
   10.4748   -0.1487    0.0000 C   0  0
   11.9080   -1.7923    0.0000 O   0  0
   12.6198   -1.3780    0.0000 C   0  0
   13.3346   -1.7872    0.0000 C   0  0
   14.0464   -1.3729    0.0000 N   0  0
   14.7595   -1.7868    0.0000 C   0  0
   15.4692   -1.3760    0.0000 C   0  0
   15.4706   -0.5520    0.0000 C   0  0
   14.7559   -0.1405    0.0000 C   0  0
   14.0400   -0.5530    0.0000 C   0  0
    5.4737   -0.5675    0.0000 O   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
  2 36  1  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
8.46852108295774

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.5042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.2333    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10 14  2  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18 13  2  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
  2  3  2  0     0  0
 10  8  1  0     0  0
 11 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
7.67778070526608

$$$$

          11280715452D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
   -1.6000    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.1292    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9708    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292    3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2333    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  8  5  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  1  1  0     0  0
 13 20  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  3  1  0     0  0
 18 17  2  0     0  0
 19 18  1  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 32  1  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 33  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 28  1  0     0  0
 34 26  1  0     0  0
  8 19  2  0     0  0
 11  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   -4.8449    0.6735    0.0000 C   0  0
   -4.8461   -0.1520    0.0000 C   0  0
   -4.1328   -0.5640    0.0000 C   0  0
   -4.1346    1.0854    0.0000 C   0  0
   -3.4208    0.6772    0.0000 C   0  0
   -3.4173   -0.1541    0.0000 C   0  0
   -2.6998   -0.5645    0.0000 O   0  0
   -1.9810   -0.1482    0.0000 C   0  0  2  0  0  0
   -1.4629    2.4860    0.0000 O   0  0
   -1.9836    0.6783    0.0000 C   0  0
   -2.7066    1.0981    0.0000 C   0  0
   -2.8344    1.9611    0.0000 C   0  0
   -2.2851    2.5471    0.0000 C   0  0
   -0.9715    1.8304    0.0000 C   0  0
   -1.2042    0.9964    0.0000 C   0  0
   -0.5991    0.3799    0.0000 C   0  0
    0.2391    0.5961    0.0000 C   0  0
    0.4688    1.4343    0.0000 C   0  0
   -0.1381    2.0473    0.0000 C   0  0
    1.3095    1.6548    0.0000 O   0  0
   -1.2672   -0.5582    0.0000 C   0  0
   -1.2690   -1.3813    0.0000 C   0  0
   -0.5560   -1.7912    0.0000 C   0  0
    0.1570   -1.3781    0.0000 C   0  0
    0.1525   -0.5506    0.0000 C   0  0
   -0.5611   -0.1444    0.0000 C   0  0
    0.8713   -1.7872    0.0000 O   0  0
    1.5827   -1.3730    0.0000 C   0  0
    2.2971   -1.7821    0.0000 C   0  0
    3.0086   -1.3679    0.0000 N   0  0
   -5.5592   -0.5631    0.0000 O   0  0
    3.7212   -1.7817    0.0000 C   0  0
    4.4305   -1.3710    0.0000 C   0  0
    4.4318   -0.5475    0.0000 N   0  0
    3.7176   -0.1362    0.0000 C   0  0
    3.0021   -0.5485    0.0000 C   0  0
    5.1448   -0.1361    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
 30 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 30 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 16 17  2  0
 34 37  1  0
M  END

><pIC50 value against TTDS00250>
6.23657200643706

><pIC50 value against TTDS00242>
6.50584540598156

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.5667   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -4.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5042   -4.3125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2792   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7125   -5.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -7.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.2042    0.0000 H   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
  3 13  1  6     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  1  1  0     0  0
  3 17  1  1     0  0
 18 13  1  0     0  0
 19 23  1  0     0  0
 20 18  2  0     0  0
 21 17  2  0     0  0
 22 19  2  0     0  0
 23 16  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 10 26  1  6     0  0
 27 18  1  0     0  0
 28 17  1  0     0  0
  7 29  1  6     0  0
  5 30  1  1     0  0
  8 10  1  0     0  0
 19  9  1  0     0  0
  7  2  1  0     0  0
  3 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.03432802877989

><pIC50 value against TTDS00242>
6.03432802877989

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 12  2  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  7  1  0     0  0
 16 27  1  0     0  0
 17  7  2  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 10  1  0     0  0
 23 25  2  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 29  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 16  1  0     0  0
 33 16  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  4  5  1  0     0  0
 10  8  2  0     0  0
 20 21  2  0     0  0
 23 24  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

  CDK    9/16/09,9:42

 17 19  0  0  0  0  0  0  0  0999 V2000
   -4.4976  -11.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839  -13.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857  -11.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702  -11.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795  -13.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911  -12.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799  -11.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693  -12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571  -13.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671  -13.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803  -12.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630  -11.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598  -11.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122  -11.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053  -12.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
5.911155437273

$$$$

          11280714502D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    0.1917   -1.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1542   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6500   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
 17 11  1  0     0  0
 18 15  2  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 10  2  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 21  1  0     0  0
 25 24  2  0     0  0
 26 19  2  0     0  0
 27 20  2  0     0  0
  7  5  1  0     0  0
  8  9  2  0     0  0
 16 14  1  0     0  0
 26 27  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.48280410205003

><pIC50 value against TTDS00242>
6.43651891460559

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
    9.1819  -20.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807  -21.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956  -21.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938  -20.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6091  -20.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6094  -21.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3999  -21.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882  -20.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3994  -20.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7099  -20.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221  -21.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463  -21.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3594  -20.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9422  -20.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1193  -20.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673  -20.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1844  -20.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958  -22.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104  -22.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6106  -23.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
6.13846558914096

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    1.0125   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
  5  4  1  0     0  0
 18 17  2  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.2839966563652

><pIC50 value against TTDS00242>
6.80134291304558

$$$$

          11280714512D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.0667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -6.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 27  1  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 15  1  0     0  0
 18 11  2  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25 21  1  0     0  0
 26  7  1  0     0  0
 27 28  1  0     0  0
 28 25  1  0     0  0
 29 13  1  0     0  0
 30 13  1  0     0  0
 31 11  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34 32  1  0     0  0
 16 10  1  0     0  0
  4  5  1  0     0  0
 23 21  1  0     0  0
 14 17  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74472749489669

><pIC50 value against TTDS00242>
6.53760200210104

$$$$

          11280715442D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.2625   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2375    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    1.5125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5292    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  8  3  0     0  0
 10  7  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15 13  2  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 12 15  1  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
7.63827216398241

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.0125   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -5.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -6.2917    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7000   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 12  2  0     0  0
 10 14  2  0     0  0
 11 31  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15  9  1  0     0  0
 16 35  1  0     0  0
 17 10  1  0     0  0
 18 22  1  0     0  0
 19 16  2  0     0  0
 20 34  1  0     0  0
 21 25  1  0     0  0
 22 26  2  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 13  1  0     0  0
 28 18  1  0     0  0
 29  8  1  0     0  0
 30 29  1  0     0  0
 31 24  1  0     0  0
 32 23  1  0     0  0
 33  8  1  0     0  0
 34 27  1  0     0  0
 35 30  1  0     0  0
  6  4  2  0     0  0
 32 11  1  0     0  0
 10  9  1  0     0  0
 18 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          11280715442D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.3583   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -1.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.6167    1.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4375   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13 15  1  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 13  1  0     0  0
 19 12  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
 10 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.45593195564972

><pIC50 value against TTDS00242>
7.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.3583    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    1.3750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7833   -0.3875    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7250    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    3.3583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    3.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6208    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 26  1  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  8  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 16  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 17  2  0     0  0
 30 18  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
 10 12  2  0     0  0
 30 29  1  0     0  0
 21 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
7.24108810760203

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.2125    0.8083    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2000   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208    0.4083    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5125   -0.3792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8875    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    0.4833    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6042   -0.3542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5750    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7500    0.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5167    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8 32  1  0     0  0
  9  5  2  0     0  0
 10 15  1  0     0  0
 11 16  1  0     0  0
  3 12  1  6     0  0
  4 13  1  6     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21  9  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 27  2  0     0  0
 25 30  1  0     0  0
 26 21  2  0     0  0
 27 19  1  0     0  0
 28 18  2  0     0  0
 29 17  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 35  1  0     0  0
 33 21  1  0     0  0
 34 24  1  0     0  0
 35 31  1  0     0  0
  4  2  1  0     0  0
 14 26  1  0     0  0
 28 24  1  0     0  0
 29 25  2  0     0  0
 10  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.56066730616974

><pIC50 value against TTDS00242>
7.79588001734407

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 15 17  2  0     0  0
 14 13  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

          11280715522D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -3.9642    0.9461    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9654    0.1222    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2534   -0.2890    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2552    1.3572    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5429    0.9498    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5394    0.1201    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8233   -0.2895    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1058    0.1260    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8300    1.3698    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1073    0.9561    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1153    2.6187    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8372    2.2002    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3926    2.2051    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3927    1.3753    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3248    0.9622    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0427    1.3777    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0387    2.2105    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3208    2.6200    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7482    2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3937   -0.2837    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3957   -1.1048    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3157   -1.5144    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0275   -1.1024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0236   -0.2767    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3117    0.1293    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7402   -1.5112    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4506   -1.0984    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1633   -1.5071    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8736   -1.0942    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5863   -1.5030    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8712   -0.2726    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6772   -0.2881    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  5  9  1  0     0  0
 15 16  2  0     0  0
  6  7  1  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 10  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
  8 20  1  0     0  0
  5  4  2  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 14  1  0     0  0
 23 26  1  0     0  0
 13 11  1  0     0  0
 26 27  1  0     0  0
 11 12  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
  2 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74472749489669

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

          11280715262D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  7  2  0     0  0
 18 11  2  0     0  0
 19 29  1  0     0  0
 20 15  2  0     0  0
 21 23  2  0     0  0
 22  5  1  0     0  0
 23 18  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 15  1  0     0  0
 29 28  2  0     0  0
 30 20  1  0     0  0
  7  3  1  0     0  0
 25 19  2  0     0  0
 14 16  2  0     0  0
 17 21  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.93967997131172

><pIC50 value against TTDS00242>
5.93967997131172

$$$$

          11280715532D 1   1.00000     0.00000     0

 16 18  0     0  0            999 V2000
    8.3242    1.7466    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3229    0.9210    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0341    0.5091    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0322    2.1584    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7485    1.7505    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7490    0.9256    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5338    0.6711    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5329    2.0060    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0172    1.3333    0.0000 C   0  0  3  0  0  0           0  0  0
   11.8373    1.4158    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1795    2.1700    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6953    2.8426    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8688    2.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0341    3.5926    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6096    0.5106    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4210    0.6263    0.0000 C   0  0  0  0  0  0           0  0  0
  8  5  1  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.0287241512619

><pIC50 value against TTDS00242>
5.37212230542003

$$$$

  SciTegic03291108502D

 27 28  0  0  1  0            999 V2000
    2.3558   -2.5273    0.0000 O   0  0
    1.6413   -3.7648    0.0000 O   0  0
    6.0144   -3.7603    0.0000 O   0  0
    3.7847   -1.7023    0.0000 O   0  0
    4.4992   -2.9398    0.0000 N   0  0
   -2.6455   -1.2898    0.0000 N   0  0
    0.9269   -0.8773    0.0000 N   0  0
    0.9269   -2.5273    0.0000 C   0  0
    1.6413   -2.9398    0.0000 C   0  0
   -0.5021   -2.5273    0.0000 C   0  0
    3.0703   -2.9398    0.0000 C   0  0
    0.2124   -2.9398    0.0000 C   0  0
    3.7847   -2.5273    0.0000 C   0  0
   -1.9310   -1.7023    0.0000 C   0  0
   -1.2166   -2.9398    0.0000 C   0  0
   -0.5021   -1.7023    0.0000 C   0  0
   -1.9310   -2.5273    0.0000 C   0  0
   -1.2166   -1.2898    0.0000 C   0  0
    5.9282   -2.9398    0.0000 C   0  0
    0.9269   -1.7023    0.0000 C   0  0
    5.2137   -2.5273    0.0000 C   0  0
    6.6818   -2.6043    0.0000 C   0  0
    3.0703   -3.7648    0.0000 C   0  0
    6.8214   -3.9318    0.0000 C   0  0
    7.2339   -3.2174    0.0000 C   0  0
   -3.3600   -1.7023    0.0000 C   0  0
   -2.6455   -0.4648    0.0000 C   0  0
  1  9  1  0
  1 11  1  0
  2  9  2  0
  3 19  1  0
  3 24  1  0
  4 13  2  0
  5 13  1  0
  5 21  1  0
  6 14  1  0
  6 26  1  0
  6 27  1  0
  7 20  3  0
  8  9  1  0
  8 12  2  0
  8 20  1  0
 10 12  1  0
 10 15  2  0
 10 16  1  0
 11 13  1  0
 11 23  1  0
 14 17  2  0
 14 18  1  0
 15 17  1  0
 16 18  2  0
 19 21  1  0
 19 22  2  0
 22 25  1  0
 24 25  2  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714452D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    7.3667   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542  -10.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -9.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792  -10.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 33  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 34  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 34 23  1  0     0  0
 35 22  1  0     0  0
 36 21  1  0     0  0
 37 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.09691001300806

><pIC50 value against TTDS00242>
5.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    3.5462   -5.0441    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2984   -4.7109    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9635   -5.1891    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8791   -6.0110    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6332   -6.3481    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1273   -6.3550    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4594   -5.8662    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0440   -7.1351    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8685   -7.1382    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7730   -5.0166    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -5.7327    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0092   -5.7312    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4181   -5.0189    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0016   -4.3044    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1782   -4.3100    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4128   -3.5867    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5223   -6.4834    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7671   -3.5923    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.3488   -7.8056    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0396   -7.1490    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7910   -6.3498    0.0000 N   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
 10  3  1  0     0  0
  6  7  2  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  0     0  0
 15 18  1  0     0  0
  9 19  1  0     0  0
  1  7  1  0     0  0
 17 20  1  0     0  0
  6  4  1  0     0  0
  7 21  1  0     0  0
 21  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  2  23  24
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
9.09691001300806

><pIC50 value against TTDS00242>
7.48017200622428

$$$$

          11280715072D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  7  2  0     0  0
 15 18  2  0     0  0
 16 17  1  0     0  0
 17 10  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
  4  5  1  0     0  0
 15  9  1  0     0  0
  8 12  1  0     0  0
 11 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61978875828839

><pIC50 value against TTDS00242>
5.22184874961636

$$$$

          01230816052D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.4874  -12.2978    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4888  -13.1255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2243  -13.5384    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2223  -11.8850    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9406  -12.2938    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9415  -13.1213    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6576  -13.5323    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3730  -13.1170    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3679  -12.2863    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6513  -11.8791    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0774  -11.8691    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7949  -12.2787    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5062  -11.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5014  -11.0364    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7792  -10.6287    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0707  -11.0474    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2038  -13.5370    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6467  -11.0540    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9299  -10.6456    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9275   -9.8216    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2114   -9.4133    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5017   -9.8299    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4944  -10.6591    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2222  -11.0638    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2191   -9.4223    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9307   -9.8398    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6481   -9.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3597   -9.8498    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0741   -9.4461    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7764   -9.8600    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7778  -10.6854    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0650  -11.0952    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3506  -10.6795    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4965  -10.2077    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2941  -11.2436    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  2  0     0  0
  9 11  1  0     0  0
 14 35  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.38615817812393

><pIC50 value against TTDS00242>
8.72353819582676

$$$$

          11280715042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    2.1292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1292   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5667   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1375   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  3  9  1  1     0  0
 10  6  2  0     0  0
 11 26  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 18  2  0     0  0
 17  1  1  0     0  0
 18 10  1  0     0  0
 19 22  2  0     0  0
 20 23  2  0     0  0
 21 12  2  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  4  1  0     0  0
 16  7  1  0     0  0
 19 21  1  0     0  0
 24 20  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.72353819582676

><pIC50 value against TTDS00242>
8.72353819582676

$$$$

          11280714562D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3417   -5.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3292   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 19  2  0     0  0
 12  6  1  0     0  0
 13 29  1  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 24  2  0     0  0
 24 10  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 14  1  0     0  0
 35 14  1  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
 38 36  1  0     0  0
  3  4  1  0     0  0
 25 27  2  0     0  0
 23  9  1  0     0  0
 11 20  1  0     0  0
 38 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

  SciTegic10041218062D

 44 47  0  0  1  0            999 V2000
    9.7973   -5.0723    0.0000 C   0  0  1  0  0  0
    9.7846   -5.8973    0.0000 C   0  0  2  0  0  0
   11.0541   -5.4995    0.0000 C   0  0
    9.0794   -6.3035    0.0000 C   0  0  1  0  0  0
    8.3612   -5.8848    0.0000 C   0  0  1  0  0  0
   10.5795   -4.8200    0.0000 C   0  0  2  0  0  0
   10.5754   -6.1536    0.0000 C   0  0
    7.6689   -6.3081    0.0000 C   0  0
    7.6691   -7.1288    0.0000 C   0  0
   17.1419   -9.9735    0.0000 N   0  3
    9.0791   -4.6408    0.0000 C   0  0
    8.3611   -5.0726    0.0000 C   0  0
    9.0796   -7.1242    0.0000 C   0  0
    6.9592   -5.9064    0.0000 C   0  0
   17.2485   -8.9604    0.0000 Pt  0  6
    8.3744   -7.5390    0.0000 C   0  0
    6.9596   -7.5393    0.0000 C   0  0
   16.1586   -9.1017    0.0000 N   0  3
   16.4367  -10.3840    0.0000 C   0  0
    6.2542   -7.1291    0.0000 C   0  0
   10.9255   -4.0889    0.0000 O   0  0
   18.1334   -9.1739    0.0000 Cl  0  0
   17.2697   -7.9730    0.0000 Cl  0  0
   11.8747   -5.4224    0.0000 C   0  0
    6.2540   -6.3084    0.0000 C   0  0
    9.7971   -4.2516    0.0000 C   0  0
   11.2679   -6.2817    0.0000 C   0  0
   17.8472  -10.3837    0.0000 C   0  0
    5.5447   -7.5396    0.0000 O   0  0
   15.8339   -9.8327    0.0000 C   0  0
   12.2208   -4.6742    0.0000 O   0  0
   15.7481   -8.3965    0.0000 C   0  0
   16.4412  -11.2047    0.0000 C   0  0
   12.0801   -6.2815    0.0000 C   0  0
   14.9359   -8.3967    0.0000 C   0  0
   12.4906   -6.9824    0.0000 C   0  0
   13.7090   -7.6789    0.0000 C   0  0
   14.5254   -7.6787    0.0000 C   0  0
   13.3070   -6.9822    0.0000 C   0  0
   17.8474  -11.2044    0.0000 C   0  0
   17.1465  -11.6106    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  2  1  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  5  1  0
  9 16  1  0
 10 19  2  0
 11  1  1  0
 12 11  1  0
 13  4  1  0
 14  8  2  0
 16 13  1  0
 17  9  2  0
 18 32  1  0
 19 30  1  0
 20 17  1  0
  6 21  1  1
 22 15  1  0
 23 15  1  0
 24  3  1  0
 25 14  1  0
  1 26  1  1
 27  3  1  0
 28 10  1  0
 29 20  1  0
 30 18  1  0
 31 24  1  0
 32 35  1  0
 33 19  1  0
 34 27  1  0
 35 38  1  0
 36 34  1  0
 37 39  1  0
 38 37  1  0
 39 36  1  0
 40 41  1  0
 41 33  2  0
  7  3  1  0
  5 12  1  0
  8  9  1  0
 25 20  2  0
 28 40  2  0
  5 42  1  6
  4 43  1  1
  2 44  1  6
M  CHG  3  10   1  15  -2  18   1
M  END

><pIC50 value against TTDS00250>
5.24412514432751

><pIC50 value against TTDS00242>
5.24412514432751

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.2250   -2.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5042   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7875   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0750   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3625   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    2.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7875   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 13  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12 28  1  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 14  1  0     0  0
 20 10  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 16  2  0     0  0
 25 15  1  0     0  0
 26 24  1  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 26  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 25 26  2  0     0  0
  4  5  1  0     0  0
 21 23  1  0     0  0
 20 19  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.14752000636314

><pIC50 value against TTDS00242>
7.60554831917378

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 20 14  1  0     0  0
  9  6  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 15 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.43179827593301

><pIC50 value against TTDS00242>
6.43179827593301

$$$$

          11280714562D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    3.5667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9625   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167    0.8958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0625   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13 16  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 13  1  0     0  0
 21 22  2  0     0  0
 22  9  1  0     0  0
 23 25  2  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 20  2  0     0  0
 33 20  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 33  2  0     0  0
 37 32  1  0     0  0
 38 34  1  0     0  0
 39 36  1  0     0  0
  3  4  1  0     0  0
 23 24  1  0     0  0
 21  8  1  0     0  0
 17 13  1  0     0  0
 39 37  2  0     0  0
 38 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 26  0     1  0            999 V2000
    2.8986    0.0959    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6104    0.5086    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3258    0.0995    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3261   -0.7269    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1122   -0.9821    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6122   -1.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.7306    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2863   -1.2801    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6194   -2.0336    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4387   -1.9496    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1117    0.3551    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5959   -0.3114    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4133   -0.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7474    0.5282    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2581    1.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4425    1.1046    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5898    1.9503    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9547    1.7700    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.8292   -1.0220    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5437   -1.4344    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5449   -0.6094    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 20 22  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
6.63827216398241

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -4.3452    0.5367    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3464   -0.2894    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6326   -0.7017    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6344    0.9489    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9200    0.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9212   -0.2869    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2092   -0.6993    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4916   -0.2889    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2069    0.9553    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4915    0.5370    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7736    0.9474    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7700    1.7760    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4902    2.1924    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2051    1.7796    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0601   -0.7008    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0555    2.1861    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6309   -1.5255    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.7791   -0.7024    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0619    0.5324    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4900    3.0162    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  2  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
  5  4  1  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.72124639904717

><pIC50 value against TTDS00242>
6.28066871301627

$$$$

          02060813472D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    3.7986   -0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7974   -0.9232    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5122   -1.3360    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2287   -0.9227    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2258   -0.0922    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5104    0.3170    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0826   -1.3351    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5120   -2.1610    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9357    0.3217    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6520   -0.0898    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3644    0.3247    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3617    1.1506    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6407    1.5602    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9312    1.1433    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6347    2.3852    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0802   -0.0855    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0741    1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7907    1.1579    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5030    1.5740    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  5  9  1  0     0  0
  2  7  1  0     0  0
 13 15  1  0     0  0
  3  4  2  0     0  0
 11 16  1  0     0  0
  3  8  1  0     0  0
 12 17  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.04575749056067

><pIC50 value against TTDS00242>
6.56863623584101

$$$$

  SciTegic01311317052D

 31 34  0  0  0  0            999 V2000
   -3.4049   -9.9779    0.0000 C   0  0
   -2.6899  -11.2217    0.0000 C   0  0
   -1.9761  -10.8058    0.0000 C   0  0
   -1.9790   -9.9743    0.0000 C   0  0
   -2.6917   -9.5668    0.0000 C   0  0
   -2.6940   -8.7408    0.0000 O   0  0
   -3.4112   -8.3279    0.0000 C   0  0
   -3.4137   -7.5019    0.0000 C   0  0
   -2.6971   -7.0936    0.0000 C   0  0
   -2.6992   -6.2684    0.0000 C   0  0
   -3.4168   -5.8547    0.0000 C   0  0
   -4.1339   -6.2762    0.0000 C   0  0
   -4.1282   -7.1000    0.0000 C   0  0
   -4.8408   -7.5165    0.0000 F   0  0
   -2.6901  -12.0477    0.0000 C   0  0
   -3.4050  -12.4561    0.0000 C   0  0
   -3.4072  -13.2785    0.0000 C   0  0
   -2.6932  -13.6975    0.0000 O   0  0
   -4.1199  -12.0436    0.0000 C   0  0
   -4.1180  -11.2176    0.0000 O   0  0
   -4.8367  -12.4528    0.0000 O   0  0
   -3.4012  -10.8042    0.0000 C   0  0
   -4.8328  -10.8009    0.0000 C   0  0
   -4.1247  -13.6907    0.0000 N   0  0
   -1.9757  -12.4554    0.0000 C   0  0
   -1.9823  -13.2800    0.0000 C   0  0
   -1.2721  -13.6982    0.0000 C   0  0
   -0.5546  -13.2889    0.0000 C   0  0
   -0.5521  -12.4611    0.0000 C   0  0
   -1.2630  -12.0506    0.0000 C   0  0
    0.1591  -13.7076    0.0000 O   0  0
  2  3  2  0
 15  2  1  0
 15 16  1  0
  6  7  1  0
  7  8  1  0
 15 25  1  0
 16 17  2  0
 17 18  1  0
 18 26  1  0
  3  4  1  0
 16 19  1  0
  8  9  2  0
 19 20  1  0
 22  2  1  0
 19 21  2  0
  9 10  1  0
  4  5  2  0
 20 23  1  0
 10 11  2  0
 17 24  1  0
  5  1  1  0
 11 12  1  0
 25 26  2  0
  1 22  2  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
 13  8  1  0
 28 29  1  0
  5  6  1  0
 29 30  2  0
 30 25  1  0
 13 14  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00250>
6.10790539730952

><pIC50 value against TTDS00242>
7.27572413039921

$$$$

          11280714572D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -0.4083   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -6.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1833   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9125   -5.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7083   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10 21  1  0     0  0
 11  2  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
  3  4  1  0     0  0
 17 19  1  0     0  0
 15  7  1  0     0  0
 33 31  1  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.60205999132796

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

          11280715402D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.1750    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.8917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    0.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 29  1  0     0  0
 13 18  1  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20  7  1  0     0  0
 21 11  1  0     0  0
 22 11  2  0     0  0
 23 24  2  0     0  0
 24 10  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 20  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
  3  4  1  0     0  0
 25 27  1  0     0  0
  9 23  1  0     0  0
 13 19  2  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    1.8003    1.2306    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8003    0.4056    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5109   -0.0046    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5109    1.6454    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2258    1.2306    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2269    0.4056    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9379   -0.0036    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6525    0.4075    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9359    1.6463    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6541    1.2333    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6494    2.8874    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3676    2.4745    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3656    1.6443    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1544    1.3858    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6441    2.0562    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1577    2.7289    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9289    0.8295    0.0000 H   0  0  0  0  0  0           0  0  0
    5.3600    0.8250    0.0000 H   0  0  0  0  0  0           0  0  0
    4.6490    2.0556    0.0000 H   0  0  0  0  0  0           0  0  0
    3.2179    2.0510    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3600    3.2953    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4132    3.5086    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0898   -0.0046    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9243    2.4682    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5033    2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7958   -0.4148    0.0000 C   0  0  0  0  0  0           0  0  0
 11 24  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
  1  4  1  0     0  0
  2  3  1  0     0  0
  5  9  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  6  7  2  0     0  0
  9 17  1  6     0  0
  7  8  1  0     0  0
 13 18  1  6     0  0
  8 10  1  0     0  0
 10 19  1  1     0  0
  9 10  1  0     0  0
  5 20  1  1     0  0
  3  6  1  0     0  0
 12 21  1  1     0  0
  5  4  1  0     0  0
 16 22  1  1     0  0
  5  6  1  0     0  0
  2 23  1  1     0  0
  9 24  1  0     0  0
 10 13  1  0     0  0
 20 25  2  0     0  0
 12 11  1  0     0  0
  2 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61978875828839

><pIC50 value against TTDS00242>
5.27572413039921

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.6542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0708    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.3958    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7792    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 14  2  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 26  1  0     0  0
 28 17  1  0     0  0
 29 21  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 22 20  1  0     0  0
 17  8  1  0     0  0
 25 21  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.8500   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2125   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5750   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7042   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5750   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 10  3  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11 31  1  0     0  0
 12  6  1  0     0  0
 13 17  1  0     0  0
 14 20  1  0     0  0
 15 35  1  0     0  0
 16 34  1  0     0  0
 17 26  2  0     0  0
 18 24  1  0     0  0
 19 23  1  0     0  0
 20 25  2  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 16  2  0     0  0
 24 15  2  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 12  1  0     0  0
 28 14  1  0     0  0
 29  9  1  0     0  0
 30 29  1  0     0  0
 31 22  1  0     0  0
 32 21  1  0     0  0
 33  9  1  0     0  0
 34 27  1  0     0  0
 35 30  1  0     0  0
  6  4  2  0     0  0
 32 11  1  0     0  0
 13 18  2  0     0  0
 14 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.04575749056067

><pIC50 value against TTDS00242>
6.24412514432751

$$$$

  SciTegic03291108552D

 33 37  0  0  0  0            999 V2000
   -1.8318   -1.0677    0.0000 O   0  0
   -0.7922   -1.6781    0.0000 O   0  0
    2.1127   -4.2256    0.0000 O   0  0
    3.4946   -2.5031    0.0000 O   0  0
   -5.3618    0.3844    0.0000 O   0  0
   -2.0618    0.3844    0.0000 N   0  0
    0.6367   -1.6781    0.0000 N   0  0
    2.0657   -2.5031    0.0000 N   0  0
   -0.7922   -0.0281    0.0000 C   0  0
   -1.5768   -0.2831    0.0000 C   0  0
   -0.7922    0.7969    0.0000 C   0  0
   -0.0777   -0.4406    0.0000 C   0  0
   -1.5768    1.0518    0.0000 C   0  0
   -0.0777   -1.2656    0.0000 C   0  0
   -2.8868    0.3844    0.0000 C   0  0
   -0.0777    1.2094    0.0000 C   0  0
    0.6367   -0.0281    0.0000 C   0  0
    0.6367    0.7969    0.0000 C   0  0
   -3.2993   -0.3301    0.0000 C   0  0
   -3.2993    1.0988    0.0000 C   0  0
    1.3512   -1.2656    0.0000 C   0  0
    0.6367   -2.5031    0.0000 C   0  0
    2.7801   -2.9156    0.0000 C   0  0
    2.0657   -1.6781    0.0000 C   0  0
    1.3512   -2.9156    0.0000 C   0  0
    2.7801   -3.7406    0.0000 C   0  0
   -4.1243   -0.3301    0.0000 C   0  0
   -4.1243    1.0988    0.0000 C   0  0
   -4.5368    0.3844    0.0000 C   0  0
    3.4476   -4.2256    0.0000 C   0  0
    2.3676   -5.0102    0.0000 C   0  0
    3.1926   -5.0102    0.0000 C   0  0
   -5.7743   -0.3301    0.0000 C   0  0
  1 10  2  0
  2 14  2  0
  3 26  1  0
  3 31  1  0
  4 23  2  0
  5 29  1  0
  5 33  1  0
  6 10  1  0
  6 13  1  0
  6 15  1  0
  7 14  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 11 13  1  0
 11 16  2  0
 12 14  1  0
 12 17  1  0
 15 19  2  0
 15 20  1  0
 16 18  1  0
 17 18  2  0
 19 27  1  0
 20 28  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 26 30  2  0
 27 29  2  0
 28 29  1  0
 30 32  1  0
 31 32  2  0
M  END

><pIC50 value against TTDS00250>
5.22231441810142

><pIC50 value against TTDS00242>
5.00898624870819

$$$$

          11280715102D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    3.3625   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -2.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0875   -2.6625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0875   -3.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8000   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 26  1  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 18  2  0     0  0
 15 10  1  0     0  0
 16 23  1  0     0  0
 17 19  2  0     0  0
 18 11  1  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 17  1  0     0  0
 26 29  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 25  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  2  3  1  0     0  0
 14  7  1  0     0  0
 20 17  1  0     0  0
 16 24  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.85387196432176

><pIC50 value against TTDS00242>
8.56863623584101

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    2.1792   -0.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6542   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.6875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    2.3208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  1  7  1  6     0  0
  8 20  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
  3 11  1  6     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 15  2  0     0  0
 15  6  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 11  1  0     0  0
 26 11  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 18 16  1  0     0  0
  4  9  1  0     0  0
 14 10  1  0     0  0
 31 30  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11290712382D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    0.4956  -17.1110    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2120  -16.6977    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2091  -15.8672    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4938  -15.4580    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2193  -16.6982    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2180  -15.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0060  -15.6119    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4943  -16.2818    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0080  -16.9531    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2597  -14.8269    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7035  -14.2131    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9566  -13.4287    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7641  -13.2614    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3180  -13.8725    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0619  -14.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3160  -16.2804    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7268  -15.5637    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5510  -15.5621    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9654  -16.2765    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5495  -16.9940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7266  -16.9920    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4954  -17.9360    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4875  -18.7583    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3203  -17.9401    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3296  -17.9347    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9221  -15.4520    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6333  -15.0333    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3389  -16.1639    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5049  -14.7402    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0198  -12.4770    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4683  -11.8634    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7240  -11.0790    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1725  -10.4654    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3685  -10.6403    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1820  -10.0306    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0698   -9.2446    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8774   -9.0717    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4334   -9.6848    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7904  -16.2764    0.0000 O   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  8 16  1  0     0  0
  7 10  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  5  1  1  0     0  0
  3 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
 13 30  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
 33 34  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
  8  9  2  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
 18 19  2  0     0  0
 19 39  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
8.15490195998574

$$$$

          11280714572D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -0.2125   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -5.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9958   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9667   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 26  1  0     0  0
 13  9  2  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 21  2  0     0  0
 21 10  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 22  1  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 12  1  0     0  0
 30 12  1  0     0  0
 31 13  1  0     0  0
 32 16  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 31  2  0     0  0
 36 32  2  0     0  0
 37 33  1  0     0  0
  3  4  1  0     0  0
 22 24  1  0     0  0
 20  8  1  0     0  0
 16 13  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.09691001300806

><pIC50 value against TTDS00242>
7.09691001300806

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   -1.0208    3.9083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0125    2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958    3.4875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2958    2.6583    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7375    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    1.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4500    3.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4500    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833    3.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542    5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11 15  1  0     0  0
 12 29  1  0     0  0
 13  6  2  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20  8  1  0     0  0
 21 23  2  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25  7  1  0     0  0
 26  7  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
  4  2  1  0     0  0
 13 22  1  0     0  0
 21 24  1  0     0  0
 14 11  2  0     0  0
 30 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.73048705578208

><pIC50 value against TTDS00242>
8.35654732351381

$$$$

          05080814032D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   10.5173  -12.0868    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2322  -10.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2309  -11.6763    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9439  -12.0892    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9419  -10.4359    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6600  -10.8447    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6652  -11.6717    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4533  -11.9225    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9352  -11.2504    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4450  -10.5843    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7565  -11.2450    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1728  -11.9585    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9971  -11.9537    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4058  -11.2362    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9845  -10.5219    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1616  -10.5302    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6950   -9.7981    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5010   -9.6216    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0568  -10.2313    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7510   -8.8354    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5569   -8.6589    0.0000 C   0  0  1  0  0  0           0  0  0
   15.8070   -7.8727    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1127   -9.2686    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6129   -7.6961    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8629   -6.9100    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6680   -6.7373    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9182   -5.9519    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3621   -5.3413    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5526   -5.5213    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3062   -6.3064    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6111   -4.5548    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8035  -11.6732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0884  -12.0846    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3746  -11.6710    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6595  -12.0824    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9068  -11.7467    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3537  -12.3588    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7652  -13.0740    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5724  -12.9037    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  6  1  0     0  0
 20 21  1  0     0  0
  5  2  1  0     0  0
 21 22  1  0     0  0
  6  7  1  0     0  0
 21 23  1  1     0  0
 11 12  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
  3  4  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  4  7  2  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  2  3  2  0     0  0
 28 31  1  0     0  0
  3  1  1  0     0  0
 15 16  2  0     0  0
  1 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  9 11  1  0     0  0
 33 34  1  0     0  0
  6  5  2  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 10 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.57626275001767

><pIC50 value against TTDS00242>
8.04095860767891

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
   -2.0083    0.8083    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0000   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458    0.4250    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3458   -0.3375    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6625    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.3125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6583   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3250    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6458    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875    1.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10 15  1  0     0  0
 11  8  1  0     0  0
  3 12  1  6     0  0
  4 13  1  6     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17  7  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  9  1  0     0  0
 23 34  1  0     0  0
 24 27  1  0     0  0
 25 29  2  0     0  0
 26 22  2  0     0  0
 27 19  2  0     0  0
 28 18  1  0     0  0
 29 21  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 22  1  0     0  0
 33 24  1  0     0  0
 34 31  1  0     0  0
  4  2  1  0     0  0
 17 26  1  0     0  0
 28 24  2  0     0  0
 30 25  1  0     0  0
 11 15  1  0     0  0
 16 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.13667713987954

><pIC50 value against TTDS00242>
9.15490195998574

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.2667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.5708    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10 14  2  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15 17  1  0     0  0
 16  8  1  0     0  0
 17 13  2  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20  3  1  0     0  0
 21 20  1  0     0  0
  2  3  2  0     0  0
 10  8  1  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.61978875828839

><pIC50 value against TTDS00242>
6.62893213772826

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 18  1  0     0  0
 16 25  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 27  1  0     0  0
 24  8  1  0     0  0
 25 21  1  0     0  0
 26 12  1  0     0  0
 27 30  1  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 32 28  2  0     0  0
 33 31  2  0     0  0
  6  4  2  0     0  0
  8 14  1  0     0  0
 15 17  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30980391997149

><pIC50 value against TTDS00242>
5.48945498979339

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -0.9875   -3.7206    0.0000 C   0  0
   -0.9886   -4.5447    0.0000 C   0  0
   -0.2777   -4.9559    0.0000 C   0  0
   -0.2795   -3.3096    0.0000 C   0  0
    0.4361   -3.7170    0.0000 C   0  0
    0.4395   -4.5468    0.0000 C   0  0
    1.1549   -4.9564    0.0000 O   0  0
    1.8713   -4.5409    0.0000 C   0  0  2  0  0  0
    2.3895   -1.9097    0.0000 O   0  0
    1.8687   -3.7159    0.0000 C   0  0
    1.1479   -3.2968    0.0000 C   0  0
    1.0190   -2.4348    0.0000 C   0  0
    1.5687   -1.8481    0.0000 C   0  0
    2.8808   -2.5666    0.0000 C   0  0
    2.6461   -3.3993    0.0000 C   0  0
    3.2522   -4.0126    0.0000 C   0  0
    4.0889   -3.7986    0.0000 C   0  0
    4.3164   -2.9618    0.0000 C   0  0
    3.7129   -2.3479    0.0000 C   0  0
    5.1557   -2.7394    0.0000 O   0  0
    2.5868   -4.9501    0.0000 C   0  0
    2.5851   -5.7718    0.0000 C   0  0
    3.2957   -6.1810    0.0000 C   0  0
    4.0061   -5.7685    0.0000 C   0  0
    4.0016   -4.9424    0.0000 C   0  0
    3.2905   -4.5370    0.0000 C   0  0
    4.7182   -6.1767    0.0000 O   0  0
    5.4314   -5.7634    0.0000 C   0  0
    6.1434   -6.1716    0.0000 C   0  0
    6.8524   -5.7583    0.0000 N   0  0
    7.5668   -6.1712    0.0000 C   0  0
    6.8458   -4.9403    0.0000 C   0  0
   -1.6993   -4.9549    0.0000 O   0  0
    7.5572   -4.5238    0.0000 C   0  0
    8.2784   -5.7621    0.0000 C   0  0
    6.1233   -4.5300    0.0000 C   0  0
    7.5659   -7.0021    0.0000 C   0  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 30 32  1  0
 14 15  2  0
  2 33  1  0
  5 11  1  0
 32 34  1  0
 15 16  1  0
  6  7  1  0
 31 35  1  0
 16 17  2  0
 32 36  1  0
  7  8  1  0
 31 37  1  0
M  END

><pIC50 value against TTDS00250>
7.73282827159699

><pIC50 value against TTDS00242>
8.2518119729938

$$$$

          11280715412D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.0667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    0.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 27  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19  8  2  0     0  0
 20 22  1  0     0  0
 21 25  1  0     0  0
 22 15  2  0     0  0
 23 14  1  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 21  1  0     0  0
 27 30  1  0     0  0
 28 18  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 11  6  1  0     0  0
 21 24  2  0     0  0
 18 12  2  0     0  0
 20 23  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.13667713987954

><pIC50 value against TTDS00242>
7.13667713987954

$$$$

          11280715082D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    1.7917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -2.0042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.2792    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 10  2  0     0  0
 14 11  2  0     0  0
 15  4  1  0     0  0
 16  3  2  0     0  0
 17 13  1  0     0  0
 18 15  2  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
 22 18  1  0     0  0
  8  4  2  0     0  0
  7  9  1  0     0  0
 18 14  1  0     0  0
 17 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.46470587995723

><pIC50 value against TTDS00242>
5.89962945488244

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
   -1.6839   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8345   -0.5196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6358   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -1.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    3.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -2.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 21  3  1  0  0  0  0
  4  5  1  0  0  0  0
 12  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  1  0  0  0
  7  8  1  1  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.55284196865778

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          11280715102D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.2917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 27  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 25  1  0     0  0
 20 11  1  0     0  0
 21 13  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 19  1  0     0  0
 27 30  1  0     0  0
 28 18  1  0     0  0
 29 17  1  0     0  0
 30 26  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
  4  2  2  0     0  0
 22 17  1  0     0  0
 24 19  2  0     0  0
 23 18  2  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
7.46852108295774

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -1.7833   -2.2667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4958   -1.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2083   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000    3.1083    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4958   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3583   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8958    3.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2333    3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 23  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24  4  1  0     0  0
 25 15  1  0     0  0
 26 16  1  0     0  0
 27 22  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 24  2  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
  3  5  2  0     0  0
 31 15  2  0     0  0
 19 21  2  0     0  0
 16 17  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.48148606012211

><pIC50 value against TTDS00242>
9.222

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.6750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  4  1  0     0  0
 16 17  2  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
 10 11  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.04575749056067

><pIC50 value against TTDS00242>
7.36653154442041

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -2.3988   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    0.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 18 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 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
 27 25  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
10.8538719643218

><pIC50 value against TTDS00242>
10.397940008672

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.1000   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3167   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 26  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 13  2  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 17  1  0     0  0
 29 32  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 24  1  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  3  4  1  0     0  0
 19 21  2  0     0  0
  8 17  1  0     0  0
 23 24  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.22184874961636

><pIC50 value against TTDS00242>
6.22184874961636

$$$$

          11280715052D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    3.5167    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5167    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375    1.5625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2375    0.7375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8250   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0917    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  1     0  0
  4  9  1  1     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16  7  1  0     0  0
 17 21  2  0     0  0
 18 23  1  0     0  0
 19 16  2  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  2  4  1  0     0  0
 11 19  1  0     0  0
 20 17  1  0     0  0
 18 22  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.2839966563652

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    1.3750   -4.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0583   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -2.9875    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7708   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -5.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14 12  1  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 20  2  0     0  0
  3  5  1  0     0  0
 21 22  1  0     0  0
 14 13  2  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.58004425151024

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

          11280715482D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13 15  2  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
  5  6  2  0     0  0
  8 13  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.33724216831843

><pIC50 value against TTDS00242>
6.67162039656126

$$$$

  CDK    9/16/09,9:42

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.5598  -22.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609  -23.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461  -23.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479  -21.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325  -22.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277  -23.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402  -23.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583  -22.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487  -21.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409  -21.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148  -21.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932  -20.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237  -19.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529  -19.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572  -20.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757  -23.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013  -21.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075  -22.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835  -19.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723  -19.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667  -18.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861  -17.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 14 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.44369749923271

><pIC50 value against TTDS00242>
7.88605664769316

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.2833    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8250   -0.5250    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2625   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.7250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8250    0.3000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9958    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.5500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1208   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.5458    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6000   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667    0.7208    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0167    1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 30  1  0     0  0
  3  9  1  6     0  0
  6 10  1  6     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 11  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 23  2  0     0  0
 22 25  1  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
  5 27  1  1     0  0
 28 11  1  0     0  0
 29 20  1  0     0  0
 30 34  1  0     0  0
 31 22  1  0     0  0
 32 18  1  0     0  0
 33 21  1  0     0  0
 34 31  1  0     0  0
 32 35  1  1     0  0
 13 12  1  0     0  0
  3  2  1  0     0  0
 21 24  1  0     0  0
 22 26  2  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

  CDK    9/16/09,10:8

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.7348  -24.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359  -25.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211  -25.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047  -25.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075  -24.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229  -23.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507  -25.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946  -23.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786  -24.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657  -23.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755  -25.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833  -25.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487  -24.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612  -23.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585  -22.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375  -22.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720  -22.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709  -22.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895  -25.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  3  0  0  0  0 
  6  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 10  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
9.43179827593301

><pIC50 value against TTDS00242>
8.17392519729917

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9542   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    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  6  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 30  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 17  2  0     0  0
 12 19  2  0     0  0
 13 28  1  0     0  0
 14 31  1  0     0  0
 15 11  1  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 14  1  0     0  0
 25 14  2  0     0  0
 26  9  1  0     0  0
 27 12  1  0     0  0
 28 33  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 10  1  0     0  0
 33 32  1  0     0  0
  4  5  1  0     0  0
  8 29  1  0     0  0
 12 18  1  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.04575749056067

><pIC50 value against TTDS00242>
6.24412514432751

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.5917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8333   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14 27  1  0     0  0
 15  7  2  0     0  0
 16 13  1  0     0  0
 17 13  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 10  2  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 25  2  0     0  0
 24 16  2  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 18  1  0     0  0
 30 26  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 22  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
  5  6  1  0     0  0
 19 11  2  0     0  0
 18 21  2  0     0  0
 23 24  1  0     0  0
 36 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -3.6583    1.3833    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.6625   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9375    0.9625    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.9375    0.1333    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.3750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.0958    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -0.2917    0.0000 C   0  0  2  0  0  0           0  0  0
   -6.5167    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 27  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14 10  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20 25  2  0     0  0
 21 17  2  0     0  0
 22 15  2  0     0  0
 23 13  1  0     0  0
 24 12  2  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 32  1  0     0  0
 28 20  1  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 19  1  0     0  0
 32 28  1  0     0  0
 29 33  1  6     0  0
  4  2  1  0     0  0
 11 21  1  0     0  0
 19 23  2  0     0  0
 24 20  1  0     0  0
 29 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9

><pIC50 value against TTDS00242>
9

$$$$

          05080814032D 1   1.00000     0.00000     0

 48 54  0     1  0            999 V2000
   -3.1413  -23.3162    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1426  -24.1438    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4295  -24.5567    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4315  -22.9033    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7133  -23.3122    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7082  -24.1392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9201  -24.3899    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4380  -23.7178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9283  -23.0518    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6783  -22.2656    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6604  -25.1729    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0795  -25.8828    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9031  -25.8709    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3221  -26.5808    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9163  -27.3001    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0869  -27.3051    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6716  -26.5947    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3345  -28.0111    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1595  -28.0045    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5778  -28.7157    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4027  -28.7091    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8561  -22.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3870  -23.7126    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8039  -24.4246    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7950  -22.9956    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6200  -22.9905    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0280  -22.2735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0369  -23.7024    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8531  -22.2683    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1201  -21.8450    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3339  -21.5951    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1253  -22.6701    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3418  -22.9265    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1735  -23.7317    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7878  -24.2810    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5730  -24.0199    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375  -23.2154    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0739  -20.8169    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6232  -20.1999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3631  -19.4178    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542  -19.2514    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0058  -19.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2687  -20.6532    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8859  -28.0373    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6727  -28.2859    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6793  -29.1110    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.8967  -29.3721    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3505  -29.5906    0.0000 C   0  0  0  0  0  0           0  0  0
  8 23  1  0     0  0
  7 11  1  0     0  0
 23 24  1  1     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 29 33  1  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 32 30  1  0     0  0
 30 31  1  0     0  0
 31 29  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 34 35  2  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
 17 12  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  7  8  1  0     0  0
 15 18  1  0     0  0
 38 39  2  0     0  0
  8  9  2  0     0  0
 39 40  1  0     0  0
 18 19  1  0     0  0
 40 41  2  0     0  0
  9  5  1  0     0  0
 41 42  1  0     0  0
 19 20  1  0     0  0
 42 43  2  0     0  0
 43 38  1  0     0  0
 31 38  1  0     0  0
 21 44  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
  1 22  1  0     0  0
 44 45  1  0     0  0
 45 46  1  0     0  0
 46 47  1  0     0  0
 47 21  1  0     0  0
  5  6  1  0     0  0
 46 48  1  1     0  0
M  END

><pIC50 value against TTDS00250>
6.28232949699774

><pIC50 value against TTDS00242>
8.39794000867204

$$$$

  SciTegic01161211243D

 41 44  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
   -1.0028    1.5132    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -1.8562  -11.0797    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -0.9971    3.0138    0.0000 O   0  0
   -3.6217    1.4865    0.0000 O   0  0
   -3.6187   -1.4919    0.0000 O   0  0
   -0.8080   -5.9865    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   14.9165   -3.0338    0.0000 Cl  0  0
   -1.8047   -7.1086    0.0000 O   0  0
   -2.3287   -9.6552    0.0000 C   0  0
   -1.3321   -8.5331    0.0000 C   0  0
    8.5766   -0.2801    0.0000 O   0  0
   -2.8507  -12.2027    0.0000 C   0  0
   -0.3864  -11.3796    0.0000 C   0  0
   -2.0337    3.6184    0.0000 C   0  0
   -4.6560    0.8780    0.0000 C   0  0
   -3.6251   -2.6919    0.0000 C   0  0
    9.2450    0.7165    0.0000 C   0  0
    0.0888  -12.8023    0.0000 C   0  0
   -2.3754  -13.6254    0.0000 C   0  0
   -0.9057  -13.9253    0.0000 C   0  0
  1  2  2  0
  1  4  1  0
  3  4  1  0
  2  5  1  0
  3  5  1  0
  3  6  2  0
  1  7  1  0
  6  8  1  0
  4  9  2  0
  8 10  2  0
  9 10  1  0
  2 11  1  0
  7 12  1  0
  7 14  2  0
 11 15  1  0
 11 16  2  0
 12 17  2  0
 12 18  1  0
  6 19  1  0
  8 20  1  0
 10 21  1  0
 16 24  1  0
 23 24  2  0
 18 25  2  0
 22 25  1  0
 15 26  2  0
 23 26  1  0
 17 27  1  0
 22 27  2  0
 22 29  1  0
 13 30  1  0
 29 31  1  0
 30 31  1  0
 23 32  1  0
 13 33  1  0
 13 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 32 38  1  0
 34 39  1  0
 33 40  1  0
 39 41  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00250>
6.45593195564972

><pIC50 value against TTDS00242>
6.45593195564972

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
   -4.1615   -6.7294    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1627   -7.5564    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4484   -7.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4502   -6.3169    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7351   -6.7258    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7348   -7.5518    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9491   -7.8068    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9496   -6.4704    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4634   -7.1426    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6427   -7.0581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3018   -6.3025    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7880   -5.6302    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6151   -5.7136    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4502   -4.8780    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1041   -7.0126    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0577   -7.8538    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.0992   -5.0462    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1124   -7.8080    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6302   -8.5588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0271   -9.2816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8771   -7.9680    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  1     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 11 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
 15 18  1  0     0  0
 16 18  1  0     0  0
  5  4  2  0     0  0
 16 19  1  1     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
  2 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
6.83564714421556

$$$$

          11280715482D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    1.1375    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.4708    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2167    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    3.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5500    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    3.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 26  1  0     0  0
 15 10  2  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  7  8  2  0     0  0
  3  6  1  0     0  0
 12 19  2  0     0  0
 15 18  1  0     0  0
 20 23  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69464863055338

><pIC50 value against TTDS00242>
8.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.7375   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    2.8208    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 13  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19  2  1  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 22 14  2  0     0  0
 23 20  1  0     0  0
 24 27  1  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 23  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 31  1  0     0  0
 31 25  2  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
  3  5  2  0     0  0
 30 11  2  0     0  0
 22 20  1  0     0  0
 16 17  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30803489723264

><pIC50 value against TTDS00242>
7.79317412396815

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.7875   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 21  2  0     0  0
 18 10  1  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
  4  3  1  0     0  0
 16 18  2  0     0  0
 19 17  1  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.88605664769316

><pIC50 value against TTDS00242>
8.15490195998574

$$$$

          11280714562D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    1.1000   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3167   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3042   -3.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3000   -1.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13 30  1  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 25  2  0     0  0
 25 10  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 13  1  0     0  0
 34 13  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
  3  4  1  0     0  0
 26 28  1  0     0  0
  9 24  1  0     0  0
 11 18  2  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6

$$$$

  CDK    9/16/09,9:52

 34 37  0  0  0  0  0  0  0  0999 V2000
   14.2236   -9.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2224   -9.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372  -10.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9354   -8.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6508   -9.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6516   -9.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3669  -10.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0819   -9.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0771   -9.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3612   -8.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3569   -7.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7891   -8.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033   -9.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2148   -8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2102   -7.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4882   -7.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7797   -7.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6402   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414   -6.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9256   -6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2123   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2193   -7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9357   -7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951   -6.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7834   -6.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0662   -6.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3545   -6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0607   -5.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7980  -10.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8012  -11.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5172  -11.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9216   -7.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6391   -7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5267  -12.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 31 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.79048498545737

><pIC50 value against TTDS00242>
6.80134291304558

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1792   -0.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1667    0.5583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9000   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    0.5583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -0.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6833   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.9708    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  1  4  1  1     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
  6 18  1  6     0  0
 19 18  1  0     0  0
 20  5  1  0     0  0
  2 21  1  6     0  0
  6 10  1  0     0  0
 11  9  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.70553377383841

><pIC50 value against TTDS00242>
7.44369749923271

$$$$

          05080814032D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
    9.8983   -2.1541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8970   -2.9817    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6100   -3.3946    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6080   -1.7413    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3261   -2.1501    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3313   -2.9771    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1194   -3.2278    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6013   -2.5557    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1111   -1.8898    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4226   -2.5503    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8389   -3.2639    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6631   -3.2591    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0719   -2.5415    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6506   -1.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8277   -1.8357    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3611   -1.1036    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1671   -0.9271    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7229   -1.5367    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4171   -0.1409    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2229    0.0356    0.0000 C   0  0  1  0  0  0           0  0  0
   14.4731    0.8219    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7788   -0.5740    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2789    0.9983    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5289    1.7846    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3340    1.9573    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5843    2.7427    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0281    3.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2186    3.1732    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9722    2.3881    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2772    4.1398    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3791   -4.0108    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9599   -4.7206    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1365   -4.7087    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7174   -5.4185    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1233   -6.1378    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9526   -6.1429    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3678   -5.4325    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7051   -6.8488    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8801   -6.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4619   -7.5534    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6369   -7.5468    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2305   -6.8308    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4092   -6.8222    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9871   -7.5315    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3926   -8.2511    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2201   -8.2613    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1994   -4.0985    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  7 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  2  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 16  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  7  8  1  0     0  0
 35 38  1  0     0  0
 17 18  2  0     0  0
 38 39  1  0     0  0
  8  9  2  0     0  0
 39 40  1  0     0  0
 17 19  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 41 46  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 44 45  1  0     0  0
 45 46  1  0     0  0
 20 22  1  1     0  0
 31 47  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.65052820078561

><pIC50 value against TTDS00242>
6.75696195131371

$$$$

          11280714562D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    7.2167   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -8.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4375   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6042   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9125   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -7.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5167   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0500   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -8.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2417   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3500   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9042   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9625   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7125   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11 22  1  0     0  0
 12  6  2  0     0  0
 13 27  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 17  2  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 30  2  0     0  0
 28 29  1  0     0  0
 29  9  2  0     0  0
 30  9  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 31  1  0     0  0
  3  4  1  0     0  0
 18 20  1  0     0  0
 16  7  1  0     0  0
 13 28  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

          11280714512D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    0.7417   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -5.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 10  2  0     0  0
 10 14  1  0     0  0
 11 13  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
  8  3  2  0     0  0
 11  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714572D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.3167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13 16  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 21  2  0     0  0
 21  9  1  0     0  0
 22 25  2  0     0  0
 23 13  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 29  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  3  4  1  0     0  0
 22 24  1  0     0  0
  8 20  1  0     0  0
 13 17  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    6.4167   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    2.9333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0000   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 27  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 15  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 11  2  0     0  0
 20  8  2  0     0  0
 21  2  1  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 36 35  1  0     0  0
 12 16  1  0     0  0
  3  4  2  0     0  0
 22 25  2  0     0  0
 19 20  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.43332686239388

><pIC50 value against TTDS00242>
8.284

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.9625   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2417   -1.5000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4708   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2417   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4500    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    3.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 26  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
 24 23  2  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29  9  1  0     0  0
 30  9  1  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
  3  4  2  0     0  0
 24 22  1  0     0  0
 19 20  1  0     0  0
 16 17  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.451

><pIC50 value against TTDS00242>
8.456

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -4.3430  -23.8140    0.0000 C   0  0
   -4.3442  -24.6390    0.0000 C   0  0
   -3.6313  -25.0506    0.0000 C   0  0
   -3.6331  -23.4024    0.0000 C   0  0
   -2.9199  -23.8104    0.0000 C   0  0
   -2.9164  -24.6410    0.0000 C   0  0
   -2.1994  -25.0511    0.0000 O   0  0
   -1.4811  -24.6351    0.0000 C   0  0  1  0  0  0
   -0.9633  -22.0028    0.0000 O   0  0
   -1.4837  -23.8093    0.0000 C   0  0
   -2.2062  -23.3898    0.0000 C   0  0
   -2.3339  -22.5273    0.0000 C   0  0
   -1.7849  -21.9417    0.0000 C   0  0
   -0.4722  -22.6580    0.0000 C   0  0
   -0.7048  -23.4913    0.0000 C   0  0
   -0.1001  -24.1074    0.0000 C   0  0
    0.7375  -23.8914    0.0000 C   0  0
    0.9670  -23.0537    0.0000 C   0  0
    0.3606  -22.4413    0.0000 C   0  0
    1.8071  -22.8334    0.0000 O   0  0
   -0.7678  -25.0448    0.0000 C   0  0
   -0.7696  -25.8675    0.0000 C   0  0
   -0.0570  -26.2771    0.0000 C   0  0
    0.6554  -25.8641    0.0000 C   0  0
    0.6509  -25.0373    0.0000 C   0  0
   -0.0621  -24.6314    0.0000 C   0  0
    1.3692  -26.2729    0.0000 O   0  0
    2.0801  -25.8591    0.0000 C   0  0
    2.7941  -26.2679    0.0000 C   0  0
    3.5050  -25.8541    0.0000 N   0  0
    4.2171  -26.2675    0.0000 C   0  0
    4.9260  -25.8572    0.0000 C   0  0
    4.2135  -24.6232    0.0000 C   0  0
    3.4985  -25.0352    0.0000 C   0  0
   -5.0568  -25.0497    0.0000 F   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 30 34  1  0
 31 32  1  0
 33 34  1  0
 15 16  1  0
  2 35  1  0
M  END

><pIC50 value against TTDS00250>
6.96657624451305

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280715462D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
 21 20  1  0     0  0
  5  4  1  0     0  0
 15 17  2  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.82390874094432

><pIC50 value against TTDS00242>
6.31875876262441

$$$$

          11290712382D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   10.8279  -14.0822    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8268  -14.9094    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5411  -15.3222    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5394  -13.6695    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2541  -14.0789    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2528  -14.9115    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9692  -15.3267    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6916  -14.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6930  -14.0813    0.0000 C   0  0  2  0  0  0           0  0  0
   12.9720  -13.6614    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9667  -16.1516    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5408  -16.1471    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1133  -13.6700    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5371  -12.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4085  -13.6707    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1209  -14.0870    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8359  -13.6771    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8386  -12.8513    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1202  -12.4371    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4081  -12.8493    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5536  -12.4398    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2503  -12.4302    0.0000 C   0  0  3  0  0  0           0  0  0
   12.9659  -12.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2481  -11.6052    0.0000 C   0  0  0  0  0  0           0  0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  7 11  2  0     0  0
 22 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.43179827593301

><pIC50 value against TTDS00242>
7.09691001300806

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.7598   -7.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -8.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -8.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -7.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -8.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -8.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -7.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -7.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -7.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -6.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -6.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -6.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -7.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -9.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -9.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -9.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 11 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.56863623584101

><pIC50 value against TTDS00242>
5.95233580539844

$$$$

  SciTegic10041218072D

 31 34  0  0  1  0            999 V2000
    9.8104   -5.0647    0.0000 C   0  0  1  0  0  0
    9.8008   -5.8947    0.0000 C   0  0  2  0  0  0
    9.0854   -6.3111    0.0000 C   0  0  1  0  0  0
    8.3625   -5.8862    0.0000 C   0  0  1  0  0  0
    7.6529   -6.3140    0.0000 C   0  0
    7.6546   -7.1326    0.0000 C   0  0
   10.6001   -4.8073    0.0000 C   0  0  2  0  0  0
    9.0820   -4.6399    0.0000 C   0  0
    8.3609   -5.0619    0.0000 C   0  0
   10.5971   -6.1546    0.0000 C   0  0
    9.0871   -7.1297    0.0000 C   0  0
    6.9358   -5.9062    0.0000 C   0  0
   13.8773   -6.1991    0.0000 C   0  0
    8.3659   -7.5518    0.0000 C   0  0
   11.0790   -5.4828    0.0000 C   0  0
    6.9391   -7.5433    0.0000 C   0  0
   14.2851   -5.4820    0.0000 O   0  0
   13.0587   -6.2007    0.0000 N   0  0
    6.2391   -7.1355    0.0000 C   0  0
    6.2374   -6.3169    0.0000 C   0  0
   10.8543   -4.0223    0.0000 O   0  0
    9.7975   -4.2462    0.0000 C   0  0
   13.8972   -7.6145    0.0000 Br  0  0
    5.5237   -7.5462    0.0000 O   0  0
   14.2993   -6.9088    0.0000 C   0  0
   11.4187   -4.8057    0.0000 C   0  0
   12.6480   -5.5024    0.0000 C   0  0
   11.8294   -5.5040    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  2  1  0
  4  9  1  0
  5  4  1  0
  6  5  2  0
  7  1  1  0
  8  1  1  0
  9  8  1  0
 10  2  1  0
 11  3  1  0
 12  5  1  0
 13 18  1  0
 14 11  1  0
 15  7  1  0
 16  6  1  0
 17 13  2  0
 18 27  1  0
 19 20  1  0
 20 12  2  0
 21  7  1  0
  1 22  1  1
 23 25  1  0
 24 19  1  0
 25 13  1  0
  7 26  1  6
 27 28  1  0
 28 26  1  0
 10 15  1  0
  3  4  1  0
  6 14  1  0
 16 19  2  0
  4 29  1  6
  3 30  1  1
  2 31  1  6
M  END

><pIC50 value against TTDS00250>
7.27572413039921

><pIC50 value against TTDS00242>
7.27572413039921

$$$$

  SciTegic07091215302D

 20 21  0  0  0  0            999 V2000
   -1.3858    0.5539    0.0000 C   0  0
   -2.1003    0.1414    0.0000 C   0  0
   -2.1003   -0.6836    0.0000 C   0  0
   -1.3858   -1.0961    0.0000 C   0  0
   -0.6713   -0.6836    0.0000 N   0  0
   -0.6713    0.1414    0.0000 C   0  0
   -2.8147   -1.0961    0.0000 O   0  0
    0.0432    0.5539    0.0000 C   0  0  1  0  0  0
    0.0432    1.3789    0.0000 C   0  0
    0.7577    0.1414    0.0000 C   0  0  2  0  0  0
    1.4721    0.5539    0.0000 C   0  0
    0.7577   -0.6836    0.0000 C   0  0
    2.1866    0.1413    0.0000 C   0  0
    2.9011    0.5538    0.0000 C   0  0
    2.9011    1.3789    0.0000 C   0  0
    2.1866    1.7914    0.0000 C   0  0
    1.4721    1.3789    0.0000 C   0  0
    3.6155    1.7914    0.0000 O   0  0
    0.7577    1.7914    0.0000 C   0  0
    1.4721   -1.0961    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
  9 19  1  0
 12 20  1  0
M  END

><pIC50 value against TTDS00250>
9.21467016498923

><pIC50 value against TTDS00242>
9.95860731484177

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2679   -6.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -6.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -7.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -5.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946   -6.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -7.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -6.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -5.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   -5.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117   -5.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028   -3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -7.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1276   -5.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9523   -5.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -5.8726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -3.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.01772876696043

><pIC50 value against TTDS00242>
6.1444808443322

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
   -4.4889    1.4625    0.0000 C   0  0
   -4.4901    0.6352    0.0000 C   0  0
   -3.7753    0.2223    0.0000 C   0  0
   -3.7771    1.8753    0.0000 C   0  0
   -3.0617    1.4662    0.0000 C   0  0
   -3.0609    0.6393    0.0000 C   0  0
   -2.3456    0.2284    0.0000 C   0  0
   -1.6306    0.6431    0.0000 C   0  0
   -1.6354    1.4731    0.0000 C   0  0
   -2.3513    1.8803    0.0000 C   0  0
   -2.3556    2.7053    0.0000 O   0  0
   -3.7734   -0.6027    0.0000 O   0  0
   -3.0579   -1.0135    0.0000 C   0  0
   -3.0560   -1.8385    0.0000 C   0  0
   -2.3444   -0.5994    0.0000 O   0  0
   -3.7721   -2.2483    0.0000 C   0  0
   -3.7706   -3.0726    0.0000 C   0  0
   -3.0546   -3.4842    0.0000 C   0  0
   -2.3387   -3.0656    0.0000 C   0  0
   -2.3438   -2.2428    0.0000 C   0  0
   -3.0516   -4.3092    0.0000 Cl  0  0
   -4.4862   -1.8351    0.0000 Cl  0  0
 10 11  1  0
  2  3  1  0
  3 12  1  0
  5  6  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 13 15  2  0
  1  2  2  0
 14 16  2  0
  7  8  2  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  9 10  2  0
 18 21  1  0
 10  5  1  0
 16 22  1  0
M  END

><pIC50 value against TTDS00250>
5.81815641205523

><pIC50 value against TTDS00242>
5.92081875395237

$$$$

          11280715552D 1   1.00000     0.00000     0

 86 94  0     1  0            999 V2000
   -3.2333    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8333    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    1.2500    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3458   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.2208    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6667    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3083   -1.8167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6500   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1333    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8458    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8333   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0292    2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4875   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6333    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6208   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0500    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    1.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0292   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0500   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1458   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6458    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6458    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5000    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
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  7 10  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12 20  1  0     0  0
 13  5  1  0     0  0
 14 28  1  0     0  0
 15  6  1  0     0  0
 16 26  1  0     0  0
 17 14  2  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 30  1  0     0  0
 21 16  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 11 25  1  1     0  0
 13 26  1  6     0  0
 27 12  2  0     0  0
 28 46  2  0     0  0
 29 14  1  0     0  0
 30 36  1  0     0  0
 31  4  2  0     0  0
 32  3  2  0     0  0
 33 12  1  0     0  0
 34  7  2  0     0  0
 35 17  1  0     0  0
 36 40  1  0     0  0
 37 50  2  0     0  0
 38 20  2  0     0  0
 39 25  2  0     0  0
 40 23  1  0     0  0
 41  8  1  0     0  0
 42  9  1  0     0  0
 43 27  1  0     0  0
 44 29  2  0     0  0
 45 29  1  0     0  0
 46 61  1  0     0  0
 47 60  2  0     0  0
 11 48  1  6     0  0
 49 33  2  0     0  0
 50 49  1  0     0  0
 51 22  1  0     0  0
 52 10  2  0     0  0
 53 79  1  0     0  0
 54 37  1  0     0  0
 55 58  1  0     0  0
 56 66  1  0     0  0
 57 49  1  0     0  0
 58 45  2  0     0  0
 59 44  1  0     0  0
 60 56  1  0     0  0
 61 56  2  0     0  0
 62 27  1  0     0  0
 17 63  1  0     0  0
 64 34  1  0     0  0
 65 54  1  0     0  0
 66 69  1  0     0  0
 67 25  1  0     0  0
 68 55  1  0     0  0
 69 75  1  0     0  0
 70 67  1  0     0  0
 71 24  1  0     0  0
 72 52  1  0     0  0
 73 76  1  0     0  0
 74 72  2  0     0  0
 75 53  1  0     0  0
 76 65  1  0     0  0
 77 35  1  0     0  0
 78 35  2  0     0  0
 79 81  1  0     0  0
 80 53  1  0     0  0
 81 73  1  0     0  0
 82 64  1  0     0  0
 83 63  1  0     0  0
 84 78  1  0     0  0
 85 77  2  0     0  0
 86 84  2  0     0  0
  9  5  2  0     0  0
  3  7  1  0     0  0
 13 19  1  0     0  0
 74 34  1  0     0  0
 24 22  1  0     0  0
 43 57  2  0     0  0
 28 47  1  0     0  0
 59 55  2  0     0  0
 86 85  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.52287874528034

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.0125   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -5.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.9875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7000   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 26  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 28  1  0     0  0
 13 11  1  0     0  0
 14 17  2  0     0  0
 15 30  1  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24  8  1  0     0  0
 25 24  1  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29  8  1  0     0  0
 30 22  1  0     0  0
 31 11  2  0     0  0
 32 12  2  0     0  0
 33 34  2  0     0  0
 34 32  1  0     0  0
  6  4  2  0     0  0
  9 27  1  0     0  0
 33 31  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
6.16749108729376

$$$$

          11280715072D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12 10  2  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  7  1  0     0  0
 21 20  1  0     0  0
  3  5  1  0     0  0
 16 15  2  0     0  0
 11  8  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.58502665202918

><pIC50 value against TTDS00242>
6.76955107862173

$$$$

          11280715542D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   11.9884  -15.8010    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7021  -15.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4150  -15.7977    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4193  -16.6227    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2038  -16.8734    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1968  -15.5388    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6865  -16.2048    0.0000 C   0  0  3  0  0  0           0  0  0
   15.5051  -16.1177    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8401  -15.3618    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3542  -14.6919    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5296  -14.7819    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6867  -13.9420    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7037  -17.0412    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9839  -16.6276    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3735  -17.1835    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7105  -17.9382    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5326  -17.8473    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0913  -16.8636    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0411  -14.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7231  -17.5436    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1280  -18.2024    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3725  -13.3626    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8861  -12.6991    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  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 20 21  1  0     0  0
 13  4  1  0     0  0
 19 22  1  0     0  0
  3  2  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
6.46344155742847

$$$$

          11280715492D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -4.7759  -14.7943    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7770  -15.6223    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0616  -16.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3447  -15.6218    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3475  -14.7907    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0634  -14.3812    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3682  -17.2482    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0677  -16.8130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7945  -17.2033    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8200  -18.0294    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1128  -18.4637    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3889  -18.0710    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6281  -16.0316    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6407  -16.8570    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8392  -15.7886    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3641  -16.4637    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8614  -17.1220    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5397  -17.8795    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7212  -17.9801    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2253  -17.3170    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5496  -16.5619    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13 14  2  0     0  0
  6  1  1  0     0  0
  4 13  1  0     0  0
  1  2  2  0     0  0
 14 17  1  0     0  0
 16 15  1  0     0  0
 15 13  1  0     0  0
 14  7  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  4  5  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.76700388960785

><pIC50 value against TTDS00242>
5.15801519540989

$$$$

          11280715422D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    0.5667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -3.3292    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5208   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458    1.6333    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7208    4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833    5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 27  2  0     0  0
 16 10  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  6  2  0     0  0
 23 10  2  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 14  1  0     0  0
 29 14  2  0     0  0
 30 11  2  0     0  0
 31 11  1  0     0  0
 32 33  1  0     0  0
 33 13  2  0     0  0
 34 35  1  0     0  0
 35 31  2  0     0  0
 36 30  1  0     0  0
 37 32  1  0     0  0
 38 34  1  0     0  0
  4  3  1  0     0  0
 15 26  1  0     0  0
 32 12  2  0     0  0
 34 36  2  0     0  0
  8 17  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69702006325175

><pIC50 value against TTDS00242>
8.57675412606319

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -1.0067   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -3.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -5.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -5.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    0.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 18  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
7.02227639471115

$$$$

          11280715012D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  2  1  0     0  0
 11 14  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14 13  1  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
  5  4  2  0     0  0
  9 11  1  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.10237290870956

><pIC50 value against TTDS00242>
6.18045606445813

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -4.0456  -25.3927    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0468  -26.2189    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3330  -26.6312    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3348  -24.9806    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6204  -25.3891    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6216  -26.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9097  -26.6287    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1920  -26.2184    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9074  -24.9742    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1919  -25.3925    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4740  -24.9821    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4704  -24.1536    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1906  -23.7371    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9056  -24.1499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4795  -26.6319    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7606  -26.6302    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3313  -27.4550    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2377  -25.3971    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2441  -23.7434    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2461  -22.9196    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2414  -22.0933    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0700  -22.9182    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5777  -22.9234    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
  1  2  2  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 11 18  1  0     0  0
  8 10  1  0     0  0
 12 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.36351210364663

><pIC50 value against TTDS00242>
5.3707943428977

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 15 17  2  0     0  0
 13 14  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.04575749056067

><pIC50 value against TTDS00242>
8.04575749056067

$$$$

          11280715112D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    2.8667    0.3833    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8625   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -0.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5875   -0.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1500   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -2.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.3708    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7167   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  9 20  1  0     0  0
 10  6  2  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
  4 13  1  6     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
  2  3  1  0     0  0
 16 10  1  0     0  0
 15 18  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.97881070093006

><pIC50 value against TTDS00242>
8.15490195998574

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  3  2  0     0  0
  5  9  1  1     0  0
  6 10  1  1     0  0
 11 26  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29  7  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
  3  2  1  0     0  0
 20 18  1  0     0  0
 13  8  1  0     0  0
 22 19  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.73282827159699

><pIC50 value against TTDS00242>
7.27327279097343

$$$$

  SciTegic03291108552D

 19 21  0  0  1  0            999 V2000
    0.4312   -0.2437    0.0000 S   0  0
    2.4185   -1.1706    0.0000 O   0  0
    1.7499   -2.5589    0.0000 O   0  0
    0.4312   -2.0974    0.0000 N   0  0
    1.2355   -0.4273    0.0000 C   0  0
    1.5935   -1.1706    0.0000 C   0  0
   -0.2138   -0.7581    0.0000 C   0  0
   -0.2138   -1.5831    0.0000 C   0  0
    1.2355   -1.9139    0.0000 C   0  0
    1.7499    0.2177    0.0000 C   0  0
   -0.9283   -0.3456    0.0000 C   0  0
   -0.9283   -1.9956    0.0000 C   0  0
    1.4485    0.9857    0.0000 C   0  0
    2.5657    0.0948    0.0000 C   0  0
   -1.6428   -0.7581    0.0000 C   0  0
   -1.6428   -1.5831    0.0000 C   0  0
    1.9629    1.6307    0.0000 C   0  0
    3.0801    0.7398    0.0000 C   0  0
    2.7786    1.5078    0.0000 C   0  0
  1  5  1  0
  1  7  1  0
  2  6  1  0
  3  9  2  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  9  1  0
  7  8  1  0
  7 11  2  0
  8 12  2  0
 10 13  2  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 16  2  0
 17 19  2  0
 18 19  1  0
M  END

><pIC50 value against TTDS00250>
6.79287917364875

><pIC50 value against TTDS00242>
5.52050818833839

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    1.3167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8500   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    3.3625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2500    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083    5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 24  1  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16 23  1  0     0  0
 17  1  1  0     0  0
 18  2  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  9  1  0     0  0
 23 21  1  0     0  0
 24 29  1  0     0  0
 25  9  1  0     0  0
 26 16  1  0     0  0
 27 18  1  0     0  0
 28 17  1  0     0  0
 29 33  1  0     0  0
 30 26  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 33 34  1  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 15 10  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.1249387366083

><pIC50 value against TTDS00242>
9.1249387366083

$$$$

  CDK    9/16/09,9:19

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.4125   -7.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -8.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -6.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -8.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -8.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -8.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -5.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -6.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -6.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -7.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503   -6.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719   -5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -4.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886   -4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892   -5.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978   -5.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604   -4.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811   -6.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5524   -5.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -9.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -9.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -8.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -7.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -5.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542   -6.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 27  8  1  0  0  0  0 
 16 18  1  6  0  0  0 
  2  3  1  0  0  0  0 
 17 19  1  0  0  0  0 
  3  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 28  4  1  0  0  0  0 
 20 21  1  0  0  0  0 
 27 10  1  0  0  0  0 
 20 22  2  0  0  0  0 
  8 12  1  0  0  0  0 
 21 23  1  0  0  0  0 
 11  9  1  0  0  0  0 
 21 24  1  0  0  0  0 
  9 10  1  0  0  0  0 
 12 25  1  6  0  0  0 
 11 12  1  0  0  0  0 
 11 26  1  1  0  0  0 
 28 27  1  0  0  0  0 
 28  5  1  0  0  0  0 
  1  2  1  0  0  0  0 
 28 29  1  1  0  0  0 
  1  4  1  0  0  0  0 
  3 30  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 31  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2 32  1  1  0  0  0 
 13 14  1  0  0  0  0 
  5 33  1  6  0  0  0 
 14 15  1  0  0  0  0 
 15 34  1  6  0  0  0 
 15 11  1  0  0  0  0 
  8 35  1  1  0  0  0 
 27 29  1  1  0  0  0 
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714562D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.3167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7917    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 24  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 17  2  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 21  2  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 27  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  3  4  1  0     0  0
 19 20  1  0     0  0
  8 16  1  0     0  0
 31 18  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.60205999132796

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.3514  -21.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526  -22.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378  -22.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396  -20.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242  -21.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239  -22.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335  -22.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549  -21.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339  -21.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766  -21.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887  -22.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130  -22.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260  -21.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089  -21.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860  -21.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660  -20.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510  -21.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358  -23.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031  -23.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480  -24.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229  -24.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683  -23.9607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.01322826573375

><pIC50 value against TTDS00242>
5.98716277529483

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.1542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1750   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 17  1  0     0  0
  4  3  1  0     0  0
 22 17  2  0     0  0
 19 16  2  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.65757731917779

><pIC50 value against TTDS00242>
9.17392519729917

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   -0.5684   -7.0336    0.0000 C   0  0
   -0.5696   -7.8597    0.0000 C   0  0
    0.1442   -8.2719    0.0000 C   0  0
    0.1424   -6.6216    0.0000 C   0  0
    0.8565   -7.0300    0.0000 C   0  0
    0.8600   -7.8618    0.0000 C   0  0
    1.5779   -8.2724    0.0000 O   0  0
    2.2972   -7.8559    0.0000 C   0  0  2  0  0  0
    2.8156   -5.2202    0.0000 O   0  0
    2.2946   -7.0289    0.0000 C   0  0
    1.5711   -6.6089    0.0000 C   0  0
    1.4432   -5.7454    0.0000 C   0  0
    1.9929   -5.1591    0.0000 C   0  0
    3.3073   -5.8762    0.0000 C   0  0
    3.0744   -6.7106    0.0000 C   0  0
    3.6799   -7.3274    0.0000 C   0  0
    4.5185   -7.1111    0.0000 C   0  0
    4.7484   -6.2724    0.0000 C   0  0
    4.1411   -5.6592    0.0000 C   0  0
    3.0114   -8.2661    0.0000 C   0  0
    3.0096   -9.0898    0.0000 C   0  0
    3.7230   -9.4999    0.0000 C   0  0
    4.4364   -9.0865    0.0000 C   0  0
    4.4319   -8.2585    0.0000 C   0  0
    3.7179   -7.8521    0.0000 C   0  0
    5.1511   -9.4957    0.0000 O   0  0
    5.8629   -9.0814    0.0000 C   0  0
    6.5778   -9.4906    0.0000 C   0  0
    7.2896   -9.0763    0.0000 N   0  0
   -1.2831   -8.2709    0.0000 O   0  0
    7.9942   -9.5472    0.0000 C   0  0
    8.7570   -9.2890    0.0000 C   0  0
    7.2281   -8.2490    0.0000 C   0  0
    7.8416   -7.7023    0.0000 C   0  0
    8.6868   -7.8473    0.0000 C   0  0
    9.0659   -8.5399    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  6
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00250>
7.38721614328026

><pIC50 value against TTDS00242>
8.39794000867204

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.3000   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6625   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    3.4583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0625   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12 13  2  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17  3  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  5  1  0     0  0
 21  6  2  0     0  0
 22  6  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 17  2  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 20 26  2  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.49485002168009

><pIC50 value against TTDS00242>
5.49485002168009

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    2.8237   -4.6615    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5351   -4.2489    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2499   -4.6582    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -5.4842    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0356   -5.7394    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0355   -4.4029    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5199   -5.0763    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3407   -4.9939    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6835   -4.2392    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1991   -3.5658    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3718   -3.6472    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5389   -2.8141    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5368   -5.9015    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8252   -5.4878    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2117   -6.0368    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5443   -6.7898    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3632   -6.7062    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9262   -5.7861    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5112   -6.4990    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6860   -6.4918    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2710   -7.2039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6809   -7.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5101   -7.9212    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9213   -7.2086    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8892   -2.9781    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9225   -8.6357    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  3  4  2  0     0  0
  7 18  1  0     0  0
  1 14  1  0     0  0
 18 19  1  0     0  0
 13  4  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
  7  8  1  0     0  0
 22 23  1  0     0  0
  8  9  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  9 10  1  0     0  0
 11 25  1  0     0  0
 10 11  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.79588001734407

><pIC50 value against TTDS00242>
6.35654732351381

$$$$

          11280715482D 1   1.00000     0.00000     0

 18 19  0     1  0            999 V2000
    5.4667   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  3  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  7  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
  9 12  2  0     0  0
 10 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.09691001300806

><pIC50 value against TTDS00242>
8.53760200210104

$$$$

  SciTegic03091210232D

 35 39  0  0  1  0            999 V2000
    1.0320   -7.2289    0.0000 C   0  0
    2.4534   -6.4001    0.0000 C   0  0  1  0  0  0
    0.3129   -7.6450    0.0000 C   0  0
    1.7410   -7.6450    0.0000 C   0  0  2  0  0  0
    1.0320   -6.4001    0.0000 C   0  0  2  0  0  0
    2.4534   -7.2289    0.0000 C   0  0  2  0  0  0
    0.3129   -8.4773    0.0000 C   0  0
    1.7410   -5.9906    0.0000 C   0  0
    3.2390   -6.1504    0.0000 C   0  0  1  0  0  0
   -0.4027   -8.8867    0.0000 C   0  0
    1.7410   -8.4773    0.0000 C   0  0
   -0.4027   -7.2289    0.0000 C   0  0
    3.2390   -7.4852    0.0000 C   0  0
    0.3129   -5.9906    0.0000 C   0  0
    1.0320   -8.8867    0.0000 C   0  0
   -1.1151   -8.4773    0.0000 C   0  0
   -1.1151   -5.1617    0.0000 C   0  0
    3.7217   -6.8161    0.0000 C   0  0
   -1.8408   -4.7423    0.0000 N   0  0
   -0.4027   -6.4001    0.0000 C   0  0
    0.3129   -5.1617    0.0000 C   0  0
   -0.4027   -4.7523    0.0000 C   0  0
   -1.1151   -5.9906    0.0000 C   0  0
   -1.8408   -8.8933    0.0000 O   0  0
   -1.1151   -7.6450    0.0000 C   0  0
    3.9114   -5.6611    0.0000 O   0  0
    2.4534   -5.6810    0.0000 C   0  0
    3.4587   -5.3515    0.0000 C   0  0
    2.5033   -3.3941    0.0000 O   0  0
   -1.8308   -3.9134    0.0000 C   0  0
   -2.5498   -5.1518    0.0000 C   0  0
    3.0925   -3.9833    0.0000 C   0  0
    2.8795   -4.7689    0.0000 C   0  0
    1.7044   -6.8095    0.0000 H   0  0
    2.4534   -7.9979    0.0000 H   0  0
  2  8  1  0
  3  1  2  0
  4  1  1  0
  5  1  1  0
  6  4  1  0
  7  3  1  0
  8  5  1  0
  9  2  1  0
 10  7  2  0
 11  4  1  0
 12  3  1  0
 13  6  1  0
  5 14  1  1
 15 11  1  0
 16 25  1  0
 17 22  2  0
 18 13  1  0
 19 17  1  0
 20 14  1  0
 21 14  2  0
 22 21  1  0
 23 20  2  0
 24 16  2  0
 25 12  1  0
  9 26  1  6
  2 27  1  6
 28  9  1  0
 29 32  1  0
 30 19  1  0
 31 19  1  0
 32 33  1  0
 33 28  1  0
  4 34  1  1
  6 35  1  6
  6  2  1  0
  7 15  1  0
 23 17  1  0
  9 18  1  0
 10 16  1  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

  SciTegic01161211222D

 47 52  0  0  0  0            999 V2000
    0.2109   -2.2766    0.0000 C   0  0
    0.2097   -3.1031    0.0000 C   0  0
    0.9237   -3.5156    0.0000 C   0  0
    0.9219   -1.8644    0.0000 C   0  0
    1.6365   -2.2730    0.0000 C   0  0
    1.6353   -3.1052    0.0000 C   0  0
    2.3514   -3.5200    0.0000 O   0  0
    3.0734   -3.1072    0.0000 C   0  0  1  0  0  0
    2.3538   -1.8557    0.0000 C   0  0
    3.0745   -2.2787    0.0000 C   0  0
    3.0848   -0.6104    0.0000 O   0  0
    2.3558   -1.0224    0.0000 C   0  0
    3.8055   -1.0335    0.0000 C   0  0
    3.7933   -1.8669    0.0000 C   0  0
    4.5078   -2.2923    0.0000 C   0  0
    5.2350   -1.8855    0.0000 C   0  0
    5.2432   -1.0490    0.0000 C   0  0
    4.5281   -0.6272    0.0000 C   0  0
    5.9608   -0.6437    0.0000 O   0  0
    3.7859   -3.5213    0.0000 C   0  0
    3.7783   -4.3464    0.0000 C   0  0
    4.4900   -4.7603    0.0000 C   0  0
    5.2058   -4.3502    0.0000 C   0  0
    5.2055   -3.5218    0.0000 C   0  0
    4.4932   -3.1116    0.0000 C   0  0
    5.9190   -4.7632    0.0000 O   0  0
    6.6333   -4.3523    0.0000 C   0  0
    7.3463   -4.7653    0.0000 C   0  0
    8.0606   -4.3543    0.0000 N   0  0
    8.7713   -4.7718    0.0000 C   0  0
    9.4836   -4.3642    0.0000 C   0  0
    9.4890   -3.5398    0.0000 C   0  0
    8.7760   -3.1245    0.0000 C   0  0
    8.0577   -3.5337    0.0000 C   0  0
   -0.5044   -3.5146    0.0000 O   0  0
    6.6705   -1.0624    0.0000 C   0  0
    7.3882   -0.6572    0.0000 C   0  0
    6.6627   -1.8865    0.0000 O   0  0
    8.0979   -1.0760    0.0000 C   0  0
    7.3959    0.1668    0.0000 C   0  0
    8.0995   -0.2372    0.0000 C   0  0
   -1.2177   -3.1020    0.0000 C   0  0
   -1.9317   -3.5135    0.0000 C   0  0
   -1.2171   -2.2779    0.0000 O   0  0
   -2.6451   -3.1008    0.0000 C   0  0
   -1.9324   -4.3376    0.0000 C   0  0
   -2.6513   -3.9207    0.0000 C   0  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
  9 12  1  0
 24 25  2  0
 25 20  1  0
 10 14  1  0
 23 26  1  0
 13 11  1  0
 26 27  1  0
 11 12  1  0
 27 28  1  0
  2  3  1  0
 28 29  1  0
 29 30  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  9  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15 16  2  0
  2 35  1  0
  6  7  1  0
 19 36  1  0
 16 17  1  0
 36 37  1  0
  7  8  1  0
 36 38  2  0
 17 18  2  0
 37 39  1  0
 18 13  1  0
 37 40  1  0
  8 10  1  0
 37 41  1  0
 17 19  1  0
 35 42  1  0
  9 10  2  0
 42 43  1  0
  8 20  1  1
 42 44  2  0
  5  4  2  0
 43 45  1  0
 20 21  2  0
 43 46  1  0
  4  1  1  0
 43 47  1  0
M  END

><pIC50 value against TTDS00250>
6.75696195131371

><pIC50 value against TTDS00242>
6.75696195131371

$$$$

          11280715482D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -4.5000    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  9  2  0     0  0
  7 11  2  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
  6  2  1  0     0  0
 15 16  2  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.05551732784983

><pIC50 value against TTDS00242>
5.94309514866353

$$$$

          11280714462D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    7.3917   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -6.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.7542    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  3  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9 19  1  0     0  0
 10 12  1  0     0  0
 11 15  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 13 10  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.04575749056067

><pIC50 value against TTDS00242>
6.04575749056067

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7 11  2  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
  2  4  1  0     0  0
  7  6  1  0     0  0
 18 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.61978875828839

><pIC50 value against TTDS00242>
7.50863830616573

$$$$

          01220811372D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    7.8250   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5370   -5.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5370   -3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2490   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2490   -5.1760    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0346   -5.4314    0.0000 S   0  0  0  0  0  0           0  0  0
   10.5202   -4.7631    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0347   -4.0948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3442   -4.7629    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7561   -5.4791    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5803   -5.4794    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9937   -4.7644    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5767   -4.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7539   -4.0507    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1111   -5.5885    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2892   -3.3106    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8533   -2.6101    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2464   -1.8803    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8112   -1.1803    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9857   -1.2072    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5974   -1.9399    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0349   -2.6369    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5489   -0.5073    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9365    0.2209    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4997    0.9207    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8874    1.6490    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7145    1.6778    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1022    2.4020    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6686    3.1032    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8431    3.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4512    2.3491    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8187   -4.7633    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  9 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  5  4  1  0     0  0
 20 21  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  4  2  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 13 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.01772876696043

><pIC50 value against TTDS00242>
8.10790539730952

$$$$

          11280715282D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   10.4042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2542   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5375   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2542   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9667   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  8  2  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 12  9  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.85387196432176

><pIC50 value against TTDS00242>
7.02227639471115

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
   -3.6217    1.4865    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -1.8562  -11.0797    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -3.6319    2.6865    0.0000 O   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -4.9153    0.7255    0.0000 O   0  0
    7.0791   -0.1803    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   14.9165   -3.4252    0.0000 Cl  0  0
   -1.8047   -7.1086    0.0000 O   0  0
   -2.3287   -9.6552    0.0000 C   0  0
    8.2762   -0.2625    0.0000 O   0  0
   -1.3321   -8.5331    0.0000 C   0  0
   -2.8507  -12.2027    0.0000 C   0  0
   -0.3864  -11.3796    0.0000 C   0  0
   -5.9598    1.3162    0.0000 C   0  0
   -2.3754  -13.6254    0.0000 C   0  0
    0.0888  -12.8023    0.0000 C   0  0
   -0.9057  -13.9253    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  4  8  2  0
  7  9  1  0
  8  9  1  0
  2 10  1  0
  5 11  2  0
  6 12  1  0
  6 14  2  0
  9 15  2  0
 11 15  1  0
  7 16  2  0
 10 17  1  0
 10 18  2  0
 12 19  2  0
 12 20  1  0
  7 21  1  0
 18 24  1  0
 22 24  2  0
 17 25  2  0
 22 25  1  0
 20 26  2  0
 23 26  1  0
 19 27  1  0
 23 27  2  0
 23 29  1  0
 13 30  1  0
 22 31  1  0
 29 32  1  0
 30 32  1  0
 13 33  1  0
 13 34  1  0
 21 35  1  0
 33 36  1  0
 34 37  1  0
 36 38  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

  CDK    8/10/10,12:22

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.8542   -6.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -6.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -5.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -6.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -6.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -5.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -6.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -7.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917   -6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -5.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7083   -8.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  5  2  0  0  0  0 
 10  2  2  0  0  0  0 
 11  7  1  0  0  0  0 
 12  7  2  0  0  0  0 
 13  9  1  0  0  0  0 
 14  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 12  1  0  0  0  0 
 17 11  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 15  1  0  0  0  0 
 17 15  1  0  0  0  0 
  5  3  1  0  0  0  0 
 13 14  2  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.34678748622466

$$$$

  SciTegic01161211222D

 46 50  0  0  0  0            999 V2000
   -2.4139   -5.4041    0.0000 C   0  0
   -2.4151   -6.2315    0.0000 C   0  0
   -1.7003   -6.6444    0.0000 C   0  0
   -1.7021   -4.9914    0.0000 C   0  0
   -0.9867   -5.4005    0.0000 C   0  0
   -0.9879   -6.2336    0.0000 C   0  0
   -0.2710   -6.6488    0.0000 O   0  0
    0.4517   -6.2356    0.0000 C   0  0  2  0  0  0
    0.4529   -5.4026    0.0000 C   0  0
   -0.2686   -4.9827    0.0000 C   0  0
   -0.2686   -4.1577    0.0000 C   0  0
    1.1666   -4.9944    0.0000 C   0  0
    1.8804   -5.4104    0.0000 C   0  0
    2.5954   -5.0003    0.0000 C   0  0
    2.5978   -4.1744    0.0000 C   0  0
    1.8793   -3.7603    0.0000 C   0  0
    1.1673   -4.1728    0.0000 C   0  0
    3.3128   -3.7627    0.0000 O   0  0
   -3.1299   -6.6434    0.0000 O   0  0
    1.1611   -6.6499    0.0000 C   0  0
    1.1574   -7.4761    0.0000 C   0  0
    1.8699   -7.8905    0.0000 C   0  0
    2.5865   -7.4800    0.0000 C   0  0
    2.5862   -6.6507    0.0000 C   0  0
    1.8731   -6.2400    0.0000 C   0  0
    3.3003   -7.8935    0.0000 O   0  0
    4.0154   -7.4821    0.0000 C   0  0
    4.7293   -7.8956    0.0000 C   0  0
    5.4444   -7.4842    0.0000 N   0  0
    6.1557   -7.9020    0.0000 C   0  0
    6.8687   -7.4941    0.0000 C   0  0
    6.8742   -6.6688    0.0000 C   0  0
    6.1605   -6.2530    0.0000 C   0  0
    5.4413   -6.6626    0.0000 C   0  0
    4.0268   -4.1760    0.0000 C   0  0
    4.7417   -3.7643    0.0000 C   0  0
    4.0258   -5.0010    0.0000 O   0  0
    5.4557   -4.1776    0.0000 C   0  0
    4.7426   -2.9393    0.0000 C   0  0
    5.4542   -3.3458    0.0000 C   0  0
   -3.8440   -6.2304    0.0000 C   0  0
   -3.8434   -5.4054    0.0000 O   0  0
   -4.5588   -6.6423    0.0000 C   0  0
   -5.2730   -6.2292    0.0000 C   0  0
   -4.5595   -7.4673    0.0000 C   0  0
   -5.2792   -7.0500    0.0000 C   0  0
  5  6  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  8 20  1  6
  2  3  1  0
 23 26  1  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  4  1  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 16 17  2  0
 18 35  1  0
 17 12  1  0
 35 36  1  0
  9 12  1  0
 35 37  2  0
  5 10  1  0
 36 38  1  0
 15 18  1  0
 36 39  1  0
  6  7  1  0
 36 40  1  0
  2 19  1  0
 19 41  1  0
  7  8  1  0
 41 42  2  0
  8  9  1  0
 41 43  1  0
 20 21  2  0
 43 44  1  0
  9 10  2  0
 43 45  1  0
 21 22  1  0
 43 46  1  0
M  END

><pIC50 value against TTDS00250>
10.7958800173441

><pIC50 value against TTDS00242>
10.7958800173441

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.9167   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2000   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    2.7583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2000   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7750   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 24  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 14  2  0     0  0
 18 10  2  0     0  0
 19  2  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 20  1  0     0  0
 24 27  1  0     0  0
 25  4  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28 31  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 25  2  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 34  1  0     0  0
  3  5  2  0     0  0
 28  9  2  0     0  0
 20 21  2  0     0  0
 17 18  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.66094626429086

><pIC50 value against TTDS00242>
7.70333480973847

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.9754  -11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742  -12.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899  -13.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881  -11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048  -11.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092  -12.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983  -12.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818  -12.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913  -11.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039  -12.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340  -11.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103  -11.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9210  -12.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553  -12.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7434  -12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571  -13.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9825  -13.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926  -12.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9765  -12.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2186  -12.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586  -13.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 14  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  2 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.27327279097343

><pIC50 value against TTDS00242>
6.10790539730952

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.2944  -21.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932  -21.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0081  -22.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063  -20.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7216  -21.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219  -21.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124  -22.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0007  -21.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5119  -20.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8224  -21.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2346  -22.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0588  -22.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4719  -21.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547  -20.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2318  -20.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798  -20.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2969  -21.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137  -23.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3464  -23.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016  -24.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4266  -24.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6812  -23.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  1  0  0  0  0 
  3 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.43651891460559

><pIC50 value against TTDS00242>
5.87289520163519

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    7.0542   -0.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8292   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    2.0250    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 17  2  0     0  0
 16  3  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23  8  2  0     0  0
 24  9  2  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
  9  8  1  0     0  0
  3  4  1  0     0  0
 26 25  2  0     0  0
 12 15  1  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.22914798835786

><pIC50 value against TTDS00242>
7.72124639904717

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    3.5308   -6.5984    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5296   -7.4246    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2434   -7.8368    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2416   -6.1862    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9559   -6.5948    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9547   -7.4220    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6666   -7.8344    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3843   -7.4241    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6689   -6.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3844   -6.5982    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1022   -6.1878    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1058   -5.3593    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3857   -4.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6707   -5.3557    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8159   -7.8359    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8202   -4.9492    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2451   -8.6605    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9578   -4.9430    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3780   -8.2460    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 14 18  1  0     0  0
  8 10  1  0     0  0
  8 19  1  0     0  0
  5  4  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
5.91721462968355

$$$$

          01230816052D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -1.8533   -7.7962    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8545   -8.6237    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1416   -9.0367    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1436   -7.3834    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4254   -7.7921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4243   -8.6196    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2916   -9.0305    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0069   -8.6153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0019   -7.7848    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2854   -7.3776    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7114   -7.3675    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4288   -7.7772    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1400   -7.3607    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1352   -6.5349    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4131   -6.1272    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7048   -6.5460    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5696   -9.0353    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2807   -6.5526    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4360   -6.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4385   -5.3202    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1544   -4.9118    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8676   -5.3284    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8602   -6.1577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1437   -6.5622    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5849   -4.9209    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2965   -5.3384    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0138   -4.9308    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7254   -5.3483    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4397   -4.9446    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1418   -5.3585    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1434   -6.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4306   -6.5936    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7162   -6.1779    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8465   -6.1169    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5559   -5.6971    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2656   -6.8275    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4280   -5.4058    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2747   -6.1018    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5469   -4.8721    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  1  0     0  0
  9 11  1  0     0  0
 34 35  1  0     0  0
  7  8  2  0     0  0
 34 36  2  0     0  0
  2 17  1  0     0  0
 34 37  2  0     0  0
  5  4  2  0     0  0
 35 38  1  0     0  0
 10 18  1  0     0  0
 35 39  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.77211329538633

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280714522D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    2.4375    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417    0.5958    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    2.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
  3  9  1  1     0  0
  4 10  1  1     0  0
 11 26  1  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  8  1  0     0  0
 19 21  1  0     0  0
 20 24  2  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 13  2  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  2  3  1  0     0  0
 17  7  1  0     0  0
 22 19  2  0     0  0
 20 23  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.68845804159881

><pIC50 value against TTDS00242>
7.50863830616573

$$$$

  SciTegic12111210002D

 34 38  0  0  0  0            999 V2000
    0.9167   -0.5542    0.0000 C   0  0
    1.3917   -1.2375    0.0000 C   0  0
    0.9000   -1.9000    0.0000 S   0  0
    0.1167   -0.8042    0.0000 C   0  0
    0.1167   -1.6375    0.0000 C   0  0
    1.1667    0.2333    0.0000 O   0  0
   -0.6000   -2.0417    0.0000 C   0  0
    2.2167   -1.2417    0.0000 C   0  0
   -0.5833   -0.3875    0.0000 C   0  0
   -2.9000    1.5208    0.0000 N   0  0
    2.6375   -0.5292    0.0000 C   0  0
    2.6167   -1.9625    0.0000 C   0  0
   -1.3208   -1.6250    0.0000 C   0  0
    0.6125    0.8375    0.0000 C   0  0
   -1.3000   -0.8000    0.0000 C   0  0
    3.8667   -1.2542    0.0000 C   0  0
   -0.4958    2.0583    0.0000 C   0  0
    3.4542   -0.5292    0.0000 C   0  0
    3.4417   -1.9667    0.0000 C   0  0
   -0.1958    0.6708    0.0000 C   0  0
    0.8667    1.6208    0.0000 C   0  0
    0.3167    2.2333    0.0000 C   0  0
   -0.7458    1.2708    0.0000 C   0  0
   -1.0458    2.6708    0.0000 O   0  0
   -2.1000    1.7083    0.0000 C   0  0
   -2.0333   -2.0292    0.0000 O   0  0
   -1.8583    2.5000    0.0000 C   0  0
    4.6917   -1.2667    0.0000 O   0  0
   -3.4625    2.1333    0.0000 C   0  0
   -3.1458    0.7458    0.0000 C   0  0
    5.1000   -1.9792    0.0000 C   0  0
   -4.2708    1.9583    0.0000 C   0  0
   -3.9583    0.5625    0.0000 C   0  0
   -4.5083    1.1583    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  2  0
  6  1  1  0
  7  5  1  0
  8  2  1  0
  9  4  1  0
 10 25  1  0
 11  8  2  0
 12  8  1  0
 13 15  1  0
 14  6  1  0
 15  9  2  0
 16 19  1  0
 17 22  1  0
 18 11  1  0
 19 12  2  0
 20 14  2  0
 21 14  1  0
 22 21  2  0
 23 20  1  0
 24 17  1  0
 25 27  1  0
 26 13  1  0
 27 24  1  0
 28 16  1  0
 29 10  1  0
 30 10  1  0
 31 28  1  0
 32 29  1  0
 33 30  1  0
 34 33  1  0
  3  5  1  0
 23 17  2  0
  7 13  2  0
 18 16  2  0
 32 34  1  0
M  END

><pIC50 value against TTDS00250>
7.17848647159523

><pIC50 value against TTDS00242>
7.6675615400844

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7111  -21.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099  -22.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247  -22.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229  -20.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383  -21.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386  -22.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290  -22.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174  -21.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286  -20.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391  -21.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512  -22.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755  -22.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885  -21.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714  -20.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485  -20.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965  -20.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338  -20.1717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7135  -21.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
6.85698519974591

$$$$

          11280715012D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -0.1958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0833   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    0.1958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0833   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.8250    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  2  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  7  2  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 22  1  0     0  0
 15 17  2  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19  8  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 23  2  0     0  0
 31 24  1  0     0  0
 32 31  2  0     0  0
 18 15  1  0     0  0
  8  5  2  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.10790539730952

><pIC50 value against TTDS00242>
6.10790539730952

$$$$

          11280715242D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
   -0.8208    0.9708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.5333    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    0.5583    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5250   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -0.2792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2458    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8 18  1  0     0  0
  4  9  1  6     0  0
 10  5  2  0     0  0
 11  9  2  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 13  1  0     0  0
  6 20  1  6     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  5  3  1  0     0  0
 17 14  2  0     0  0
 10 15  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.56863623584101

><pIC50 value against TTDS00242>
9.15490195998574

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.2833    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8250   -0.5250    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2625   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.7208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8250    0.3000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9958    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.5500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1208   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.5375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6000   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667    0.7208    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167    1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 30  1  0     0  0
  3  9  1  6     0  0
  6 10  1  6     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 11  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 23  2  0     0  0
 22 25  1  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
  5 27  1  1     0  0
 28 11  1  0     0  0
 29 20  1  0     0  0
 30 34  1  0     0  0
 31 22  1  0     0  0
 32 18  1  0     0  0
 33 21  1  0     0  0
 34 31  1  0     0  0
 32 35  1  6     0  0
 13 12  1  0     0  0
  3  2  1  0     0  0
 21 24  1  0     0  0
 22 26  2  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280715512D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -3.9868   -6.6673    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9880   -7.4942    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2736   -7.9068    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2754   -6.2547    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5604   -6.6637    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5615   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8489   -7.9044    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1306   -7.4937    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8466   -6.2483    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1305   -6.6671    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4120   -6.2563    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4084   -5.4269    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1292   -5.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8448   -5.4233    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4175   -7.9075    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7024   -7.9059    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2719   -8.7314    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3068   -5.0165    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.1290   -4.1856    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4148   -3.7735    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4145   -2.9489    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2997   -2.5369    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
  1  2  2  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8 10  1  0     0  0
 13 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.58502665202918

><pIC50 value against TTDS00242>
5.96257350205938

$$$$

          11280714562D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.4917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 25  1  0     0  0
 10  4  2  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 19  2  0     0  0
 17 22  1  0     0  0
 18  5  2  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 14  1  0     0  0
 22 15  2  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 16  1  0     0  0
 27 24  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 31  2  0     0  0
 31 10  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  3  5  1  0     0  0
 17 21  2  0     0  0
 18 30  1  0     0  0
 16 20  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.72124639904717

><pIC50 value against TTDS00242>
6.72124639904717

$$$$

  CDK    9/16/09,9:42

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.4361  -22.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349  -22.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497  -23.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479  -21.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633  -22.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681  -22.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556  -23.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376  -22.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471  -21.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549  -21.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810  -21.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891  -20.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722  -19.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429  -19.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386  -20.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201  -23.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972  -21.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221  -21.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5383  -22.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793  -19.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235  -19.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291  -18.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098  -17.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 14 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
7.65757731917779

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.0708    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8625    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -1.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9958   -1.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7125    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9958    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11 12  2  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
 10 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.49485002168009

><pIC50 value against TTDS00242>
6.42481215507234

$$$$

          11280715402D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    0.7417    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.2333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0458    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.9958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4417    2.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 29  1  0     0  0
 14  6  2  0     0  0
 15 11  1  0     0  0
 16  7  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 25  2  0     0  0
 23 26  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 21  1  0     0  0
 35 34  1  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
  3  4  1  0     0  0
 23 27  2  0     0  0
  8  9  1  0     0  0
 22 24  1  0     0  0
 40 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
    5.3250   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -3.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -1.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7667   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 18  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  8  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 24  2  0     0  0
 20 26  1  0     0  0
 21 41  1  0     0  0
 22 40  1  0     0  0
 23 19  1  0     0  0
 24 30  1  0     0  0
 25 28  2  0     0  0
 26 31  2  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 21  2  0     0  0
 31 22  1  0     0  0
 32 15  1  0     0  0
 33 20  1  0     0  0
 34 10  1  0     0  0
 35 34  1  0     0  0
 36 12  1  0     0  0
 37 12  1  0     0  0
 38 12  1  0     0  0
 39 10  1  0     0  0
 40 32  1  0     0  0
 41 35  1  0     0  0
  9 17  1  0     0  0
  3  5  2  0     0  0
 20 27  2  0     0  0
 19 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.67778070526608

><pIC50 value against TTDS00242>
5.98927613460823

$$$$

          11280714512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.6042   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -5.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.0125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3958   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13 15  2  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
  2  5  1  0     0  0
 11 13  1  0     0  0
  9 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.1266793981846

><pIC50 value against TTDS00242>
6

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.1000   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3167   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8875   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 26  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17 12  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 11  2  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 22  1  0     0  0
 26 29  1  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30  8  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 22 24  1  0     0  0
  9 18  1  0     0  0
 19 15  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    3.2292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -2.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8042    1.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3333   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0500    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 12  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  2  2  0     0  0
 12  9  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
  4  7  1  0     0  0
 14 11  1  0     0  0
 15  8  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.48148606012211

><pIC50 value against TTDS00242>
7.44369749923271

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.1250   -1.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    2.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    2.4458    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  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8 25  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 12  2  0     0  0
 24 19  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 18  1  0     0  0
 28 24  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 23 19  1  0     0  0
  4 10  1  0     0  0
 20 18  2  0     0  0
 11 16  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.49485002168009

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.9250    0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2125   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2125   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    2.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3542    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3875    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5000    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    1.2875    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  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8 26  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18 23  2  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4 10  1  0     0  0
 24 18  1  0     0  0
 20 17  2  0     0  0
 11 15  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.35654732351381

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    0.6542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.3958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 23  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 18  2  0     0  0
 14  6  2  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22 24  2  0     0  0
 23 15  1  0     0  0
 24  9  1  0     0  0
 25 27  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 12  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
  4  3  1  0     0  0
 19 13  1  0     0  0
 22  8  1  0     0  0
 26 25  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

  SciTegic01091216402D

 26 28  0  0  0  0            999 V2000
    6.7652   -0.8541    0.0000 C   0  0
    6.7641   -1.6815    0.0000 C   0  0
    7.4789   -2.0944    0.0000 C   0  0
    8.1953   -1.6810    0.0000 C   0  0
    8.1925   -0.8505    0.0000 C   0  0
    7.4771   -0.4414    0.0000 C   0  0
    6.0493   -2.0934    0.0000 O   0  0
    8.9054   -0.4353    0.0000 S   0  0
    9.6214   -0.8451    0.0000 N   0  0
    8.4875    0.2833    0.0000 O   0  0
    9.1167    0.3667    0.0000 O   0  0
   10.3343   -0.4299    0.0000 C   0  0
   11.0503   -0.8397    0.0000 C   0  0
   11.7633   -0.4245    0.0000 C   0  0
   12.4752   -0.8361    0.0000 C   0  0
   13.1877   -0.4216    0.0000 C   0  0
   13.1850    0.4043    0.0000 C   0  0
   12.4640    0.8139    0.0000 C   0  0
   11.7545    0.3970    0.0000 C   0  0
   10.6333   -1.5500    0.0000 O   0  0
   11.4583   -1.5500    0.0000 C   0  0
    9.6245   -1.6701    0.0000 C   0  0
    9.2200   -2.3845    0.0000 C   0  0
   10.0450   -2.3814    0.0000 C   0  0
   12.4764   -1.6611    0.0000 F   0  0
   11.0363    0.8030    0.0000 F   0  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 13 20  1  0
  8 10  2  0
 13 21  1  0
  2  3  1  0
  9 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  8 11  2  0
  5  6  2  0
  9 12  1  0
 15 25  1  0
  6  1  1  0
 19 26  1  0
M  END

><pIC50 value against TTDS00250>
7.29242982390206

><pIC50 value against TTDS00242>
5.42021640338319

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -5.9619  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9632  -15.9759    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2516  -16.3881    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2536  -14.7380    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5368  -15.1460    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5362  -15.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7511  -16.2259    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7521  -14.8905    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2676  -15.5635    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4471  -15.4809    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1046  -14.7264    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5890  -14.0534    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4160  -14.1349    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2501  -13.3031    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6802  -16.3866    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8635  -16.2707    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8980  -13.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2784  -16.9819    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8701  -17.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2849  -18.4081    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
6.20065945054642

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.2917    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1167   -1.2875    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4083   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1208    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  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  3  2  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  7  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 16  2  0     0  0
 20 13  1  0     0  0
 21 15  1  0     0  0
  6  5  1  0     0  0
 11 13  1  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.65757731917779

><pIC50 value against TTDS00242>
6.60380065290426

$$$$

          11280715162D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    0.7667   -1.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -0.9542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    2.3458    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.7958   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  2  0     0  0
 14  6  2  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19 13  1  0     0  0
 20  8  1  0     0  0
 21  8  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
  3  4  2  0     0  0
 24 23  1  0     0  0
 15 17  2  0     0  0
 13 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.37571790416433

><pIC50 value against TTDS00242>
6.54515513999149

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.3875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.3958    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2417   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  9  2  0     0  0
  7  1  2  0     0  0
  8 10  3  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  3  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 18  2  0     0  0
 16  5  1  0     0  0
 17 19  1  0     0  0
 18 12  1  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
  4  2  2  0     0  0
 15 11  1  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
7.58502665202918

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.9583    0.8458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9458   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583    0.4500    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2583   -0.3375    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6333    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.3125    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3083    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6625    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 29  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 16  1  0     0  0
 21 25  2  0     0  0
 22 27  2  0     0  0
 23 18  2  0     0  0
 24 14  2  0     0  0
 25 15  1  0     0  0
 26 12  2  0     0  0
 27 13  1  0     0  0
 20 28  1  1     0  0
 29 33  1  0     0  0
 30 22  1  0     0  0
 31 18  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
  4  2  1  0     0  0
 11 23  1  0     0  0
 24 21  1  0     0  0
 26 22  1  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11280715332D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    5.3250   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 22  2  0     0  0
 17 24  1  0     0  0
 18 36  1  0     0  0
 19 35  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 28  1  0     0  0
 23 26  2  0     0  0
 24 29  2  0     0  0
 25 27  1  0     0  0
 26 18  1  0     0  0
 27 19  2  0     0  0
 28 18  2  0     0  0
 29 19  1  0     0  0
 30 12  1  0     0  0
 31 17  1  0     0  0
 32  9  1  0     0  0
 33 32  1  0     0  0
 34  9  1  0     0  0
 35 30  1  0     0  0
 36 33  1  0     0  0
 37 21  2  0     0  0
 38 21  1  0     0  0
 39 38  2  0     0  0
 40 37  1  0     0  0
 41 39  1  0     0  0
  8 15  1  0     0  0
  3  5  2  0     0  0
 17 25  2  0     0  0
 41 40  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
6.92081875395237

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.6833    1.8833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6833    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    1.4708    0.0000 C   0  0  1  0  0  0           0  0  0
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   -2.3958    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.8208    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.5458    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042    3.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
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 17  9  2  0     0  0
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 29  8  1  0     0  0
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  2  4  1  0     0  0
 22 11  1  0     0  0
 21 26  1  0     0  0
 19 24  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
8.92081875395237

$$$$

          11280715132D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    2.8625   -2.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1417   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4250   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.7250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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  7  2  1  0     0  0
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  9  1  2  0     0  0
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 18 15  1  0     0  0
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 26 24  2  0     0  0
 23 22  2  0     0  0
 37 38  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.96657624451305

><pIC50 value against TTDS00242>
6.95078197732982

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
    1.4321   -0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4321    0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDS00250>
8.55284196865778

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280716012D 1   1.00000     0.00000     0

 69 77  0     1  0            999 V2000
   -0.7000   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    3.1708    0.0000 C   0  0  2  0  0  0           0  0  0
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   -0.7000   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
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   -0.5958    0.4458    0.0000 H   0  0  0  0  0  0           0  0  0
    0.1000    1.6125    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7792    2.8000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4542    1.6000    0.0000 H   0  0  0  0  0  0           0  0  0
    2.9792    3.6125    0.0000 H   0  0  0  0  0  0           0  0  0
    2.2292    5.0417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 25  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 34  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19  2  1  0     0  0
 20 12  2  0     0  0
 16 21  1  6     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 24  5  1  0     0  0
 25 53  1  0     0  0
 26  4  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 21  3  0     0  0
  9 30  1  1     0  0
 31 24  1  0     0  0
 32 46  1  0     0  0
 33 49  1  0     0  0
 34 54  1  0     0  0
 35 41  2  0     0  0
 36 28  1  0     0  0
 37 35  1  0     0  0
 38 33  2  0     0  0
 39 30  1  0     0  0
 40 30  2  0     0  0
 41 40  1  0     0  0
 42 39  2  0     0  0
 43 19  1  0     0  0
 44 32  2  0     0  0
 45 43  1  0     0  0
 46 26  1  0     0  0
 13 47  1  6     0  0
 18 48  1  6     0  0
 49 45  1  0     0  0
 16 50  1  1     0  0
  2 51  1  1     0  0
  3 52  1  1     0  0
 53 54  1  0     0  0
 54 57  1  0     0  0
  7 55  1  1     0  0
 56 33  1  0     0  0
 57 58  1  0     0  0
 58 59  1  0     0  0
 59 37  1  0     0  0
 60 37  1  0     0  0
 43 61  1  6     0  0
  5 62  1  1     0  0
 11 63  1  6     0  0
 14 64  1  1     0  0
  6 65  1  6     0  0
 10 66  1  1     0  0
  8 67  1  6     0  0
 19 68  1  6     0  0
 43 69  1  1     0  0
 11  3  1  0     0  0
 12 31  1  0     0  0
 42 35  1  0     0  0
 16 36  1  0     0  0
 20 32  1  0     0  0
 14  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 27  1  1     0  0
M  END

><pIC50 value against TTDS00250>
7.05060999335509

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

  CDK    9/16/09,10:0

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.8847   -8.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -9.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -9.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -7.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -7.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -8.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -7.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -6.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -9.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -7.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -8.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -7.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

          11280715112D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    3.9875   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -0.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7125   -1.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7125   -2.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4250   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -0.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2750   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 21  1  0     0  0
  4  9  1  6     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 16  2  0     0  0
 15 17  2  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
  2  3  1  0     0  0
 14  7  1  0     0  0
 18 15  1  0     0  0
 33 31  1  0     0  0
 32 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
8.4089353929735

$$$$

          11280715462D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
 21 20  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
8

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.8667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4417    0.7333    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 12  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  2  2  0     0  0
 12  9  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
  4  7  1  0     0  0
 14 11  1  0     0  0
 15  8  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.92081875395237

><pIC50 value against TTDS00242>
7.23657200643706

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    7.3750   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -8.9500    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  3  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9 19  1  0     0  0
 10 12  1  0     0  0
 11 15  2  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 13 10  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.60205999132796

><pIC50 value against TTDS00242>
5.60205999132796

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
    0.5770   -3.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2476   -3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -4.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -3.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9415   -5.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -2.4048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0562   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    0.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  1  0  0  0
  1  2  1  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
 14  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  5 13  2  0  0  0  0
 17  6  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
 19  7  2  0  0  0  0
 17  8  2  0  0  0  0
 21  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  1  0  0  0
 16 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
9.76955107862173

><pIC50 value against TTDS00242>
8.64016451766011

$$$$

          11280714482D 1   1.00000     0.00000     0

 46 49  0     0  0            999 V2000
   -2.7500   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500    1.3958    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8542    1.8208    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3083   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0208   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5500   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    2.8583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2500   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625    2.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 19  2  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 27  1  0     0  0
 15 28  2  0     0  0
 16  7  2  0     0  0
 17  2  1  0     0  0
 18  6  2  0     0  0
 19 18  1  0     0  0
 20 40  1  0     0  0
 21  9  1  0     0  0
 22 25  2  0     0  0
 23 31  1  0     0  0
 24 18  1  0     0  0
 25 16  1  0     0  0
 26 13  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29  5  1  0     0  0
 30 21  1  0     0  0
 31 33  1  0     0  0
 32 22  1  0     0  0
 33 36  1  0     0  0
  4 34  1  0     0  0
 35 37  1  0     0  0
 36 20  1  0     0  0
 37 30  1  0     0  0
 38 11  1  0     0  0
 39 11  2  0     0  0
 40 42  1  0     0  0
 41 20  1  0     0  0
 42 35  1  0     0  0
 43 34  1  0     0  0
 44 38  2  0     0  0
 45 39  1  0     0  0
 46 45  2  0     0  0
 12 24  2  0     0  0
 14  8  2  0     0  0
 26 22  1  0     0  0
 44 46  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.82390874094432

><pIC50 value against TTDS00242>
6.82390874094432

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 17  1  0     0  0
 21 15  1  0     0  0
  9  7  2  0     0  0
  5  4  1  0     0  0
  8 11  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

  SciTegic10191216022D

 22 25  0  0  0  0            999 V2000
   -5.0455  -14.2283    0.0000 C   0  0
   -5.0467  -15.0563    0.0000 C   0  0
   -4.3335  -15.4695    0.0000 C   0  0
   -4.3355  -13.8154    0.0000 C   0  0
   -3.6216  -14.2244    0.0000 C   0  0
   -3.6183  -15.0536    0.0000 C   0  0
   -2.9071  -15.4667    0.0000 N   0  0
   -2.1895  -15.0558    0.0000 C   0  0
   -2.1882  -14.2266    0.0000 C   0  0
   -2.9044  -13.8084    0.0000 C   0  0
   -1.4717  -13.8191    0.0000 C   0  0
   -0.7596  -14.2356    0.0000 C   0  0
   -0.0415  -13.8209    0.0000 C   0  0
   -0.0434  -12.9992    0.0000 C   0  0
   -0.7608  -12.5847    0.0000 C   0  0
   -1.4709  -12.9974    0.0000 C   0  0
    0.6746  -12.5828    0.0000 O   0  0
   -5.7646  -15.4684    0.0000 O   0  0
   -2.9117  -16.2919    0.0000 C   0  0
   -2.1966  -16.7085    0.0000 C   0  0
   -1.7840  -17.4217    0.0000 C   0  0
   -1.3719  -16.7111    0.0000 C   0  0
  5  6  1  0
 11 12  2  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
  9 11  1  0
  4  1  1  0
 14 17  1  0
  5 10  1  0
  2 18  1  0
  6  7  1  0
  7 19  1  0
  7  8  1  0
 19 20  1  0
 21 20  1  0
 22 21  1  0
 20 22  1  0
  8  9  1  0
  9 10  1  0
M  END

><pIC50 value against TTDS00250>
6.63827216398241

><pIC50 value against TTDS00242>
5.78781239559604

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.9375    1.9125    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9375    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208    1.5000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2208    0.6750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6500    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -3.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3625   -2.2375    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3625    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9250    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000    1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6500   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    3.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
  3 10  1  6     0  0
  4 11  1  6     0  0
 12 14  1  0     0  0
 13  6  2  0     0  0
 14 20  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  2  0     0  0
 19  9  1  0     0  0
 20 25  2  0     0  0
  8 21  1  6     0  0
 22 26  2  0     0  0
 23 19  2  0     0  0
 24 16  2  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 15  2  0     0  0
 28 19  1  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31 22  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
  2  4  1  0     0  0
 23 13  1  0     0  0
 22 27  1  0     0  0
 20 24  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          01220811372D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    5.9458   -4.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9458   -4.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6579   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6579   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3699   -4.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3698   -4.9594    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1554   -5.2147    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6410   -4.5464    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1555   -3.8782    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4650   -4.5463    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8769   -5.2624    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7012   -5.2628    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1145   -4.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6976   -3.8309    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8747   -3.8341    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9395   -4.5467    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2320   -5.3719    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4103   -3.0937    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9617   -2.4014    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3415   -1.6646    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8938   -0.9726    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0689   -1.0143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6939   -1.7539    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1438   -2.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6196   -0.3224    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9941    0.4127    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5447    1.1045    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9192    1.8396    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7457    1.8834    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1203    2.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6741    3.3077    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8492    3.2664    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4704    2.5318    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3510   -3.8316    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1760   -3.8305    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9376   -3.1177    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5876   -3.1155    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  9 18  1  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  5  4  1  0     0  0
 20 21  1  0     0  0
  5  6  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  1  4  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  3  6  1  0     0  0
 16 34  1  0     0  0
 13 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 34 36  2  0     0  0
  2 17  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.62708799702989

><pIC50 value against TTDS00242>
6.1765257708297

$$$$

  CDK    8/10/10,12:22

 16 17  0  0  0  0  0  0  0  0999 V2000
   11.7587  -27.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7575  -27.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4704  -28.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1897  -27.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1865  -27.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684  -26.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990  -26.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -27.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3278  -26.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401  -27.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7520  -26.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7484  -25.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0268  -25.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3179  -25.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4602  -25.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424  -28.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.03151705144606

><pIC50 value against TTDS00242>
7.12436006299583

$$$$

          11290712382D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -3.8224    1.2490    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8235    0.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1092    0.0092    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1109    1.6618    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3962    1.2525    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3975    0.4199    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6811    0.0047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9588    0.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9574    1.2501    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6783    1.6699    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6837   -0.8203    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1095   -0.8157    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5370    1.6613    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1132    2.4867    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2419    1.6606    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4705    1.2444    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1855    1.6543    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1882    2.4801    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4698    2.8942    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2422    2.4820    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9031    2.8915    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
  7 11  2  0     0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.06398920428479

><pIC50 value against TTDS00242>
5.28025450747042

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  3  2  0     0  0
  5  9  1  1     0  0
  6 10  1  1     0  0
 11 26  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29  7  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  2  1  0     0  0
 18 20  1  0     0  0
 13  8  1  0     0  0
 22 19  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.33535802444387

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   12.2443  -27.1595    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2430  -27.9859    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9549  -28.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9528  -26.7474    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6699  -27.1556    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6704  -27.9812    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4559  -28.2359    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4550  -26.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9397  -27.5732    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7606  -27.4906    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1031  -26.7357    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6184  -26.0624    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7912  -26.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9576  -25.3118    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5291  -28.3967    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3439  -28.2807    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3091  -25.4762    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9288  -28.9922    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3374  -29.7074    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9223  -30.4189    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5641  -24.6972    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8992  -24.2110    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2313  -24.6932    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4836  -25.4773    0.0000 S   0  0  0  0  0  0           0  0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
 17 21  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.79588001734407

><pIC50 value against TTDS00242>
7.1518108830086

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.5042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    1.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6500   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  3  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12 16  2  0     0  0
 13  2  1  0     0  0
 14  6  2  0     0  0
 15  5  1  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 10  1  0     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
  8  5  2  0     0  0
 15 19  2  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
6.46470587995723

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.7625   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7583   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -1.3750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0458   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
 10 23  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13 31  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 11  2  0     0  0
 18 20  1  0     0  0
 19 16  2  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 27  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26  7  2  0     0  0
 27 22  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 33 30  2  0     0  0
  4  2  1  0     0  0
 19 12  1  0     0  0
 33 17  1  0     0  0
 21 18  2  0     0  0
 32 13  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.18508681872493

><pIC50 value against TTDS00242>
8.42021640338319

$$$$

          11280715432D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    1.1000    2.3083    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3875    1.0625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3208    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    1.4833    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3375    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0500    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  2  8  1  6     0  0
  9 20  1  0     0  0
 10  5  2  0     0  0
  4 11  1  6     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 11  2  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  3  2  1  0     0  0
 15  7  1  0     0  0
 31 30  2  0     0  0
 16 17  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.60205999132796

><pIC50 value against TTDS00242>
9.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
   -0.3625   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0792   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4750   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23  8  1  0     0  0
 24 23  2  0     0  0
 25 22  2  0     0  0
  8  9  2  0     0  0
  5  3  1  0     0  0
 25 24  1  0     0  0
 15 12  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.67778070526608

><pIC50 value against TTDS00242>
8.36653154442041

$$$$

  CDK    9/16/09,9:42

 22 25  0  0  0  0  0  0  0  0999 V2000
   11.2203   -5.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2191   -5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9349   -6.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9331   -4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6541   -5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4433   -6.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9268   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4363   -4.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7489   -5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4002   -5.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   -4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1552   -4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9902   -6.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660   -6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7560   -6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692   -7.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9965   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4027   -6.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036   -6.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2287   -6.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7586   -8.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 15  2  0  0  0  0 
 17 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
6.78781239559604

$$$$

  SciTegic11081110012D

 18 19  0  0  0  0            999 V2000
   11.5194  -17.7916    0.0000 C   0  0
   11.5182  -18.6190    0.0000 C   0  0
   12.2331  -19.0319    0.0000 C   0  0
   12.9495  -18.6185    0.0000 C   0  0
   12.9466  -17.7880    0.0000 C   0  0
   12.2313  -17.3789    0.0000 C   0  0
   13.6596  -17.3728    0.0000 C   0  0
   14.3728  -17.7856    0.0000 C   0  0
   15.0852  -17.3711    0.0000 C   0  0
   15.0826  -16.5453    0.0000 C   0  0
   14.3615  -16.1356    0.0000 C   0  0
   13.6521  -16.5525    0.0000 C   0  0
   15.7949  -16.1291    0.0000 O   0  0
   10.8048  -17.3793    0.0000 C   0  0
   10.0905  -17.7920    0.0000 N   0  0
    9.3759  -17.3796    0.0000 O   0  0
   10.8034  -19.0309    0.0000 O   0  0
   12.2288  -16.5539    0.0000 Cl  0  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
  1 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  2  0
  2 17  1  0
  6 18  1  0
M  END

><pIC50 value against TTDS00250>
9.63827216398241

><pIC50 value against TTDS00242>
9.23657200643706

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.7987   -2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -3.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    3.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
6.93181413825384

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
    6.3185  -24.1701    0.0000 C   0  0
    6.3173  -24.9951    0.0000 C   0  0
    7.0301  -25.4068    0.0000 C   0  0
    7.0283  -23.7584    0.0000 C   0  0
    7.7417  -24.1664    0.0000 C   0  0
    7.7451  -24.9972    0.0000 C   0  0
    8.4623  -25.4073    0.0000 O   0  0
    9.1807  -24.9913    0.0000 C   0  0  2  0  0  0
    9.6986  -22.3586    0.0000 O   0  0
    9.1781  -24.1653    0.0000 C   0  0
    8.4555  -23.7458    0.0000 C   0  0
    8.3278  -22.8833    0.0000 C   0  0
    8.8768  -22.2976    0.0000 C   0  0
   10.1897  -23.0139    0.0000 C   0  0
    9.9569  -23.8474    0.0000 C   0  0
   10.5617  -24.4636    0.0000 C   0  0
   11.3995  -24.2475    0.0000 C   0  0
   11.6291  -23.4097    0.0000 C   0  0
   11.0226  -22.7971    0.0000 C   0  0
   12.4692  -23.1893    0.0000 O   0  0
    9.8941  -25.4011    0.0000 C   0  0
    9.8923  -26.2238    0.0000 C   0  0
   10.6048  -26.6334    0.0000 C   0  0
   11.3174  -26.2205    0.0000 C   0  0
   11.3129  -25.3935    0.0000 C   0  0
   10.5998  -24.9875    0.0000 C   0  0
   12.0313  -26.6293    0.0000 O   0  0
   12.7424  -26.2154    0.0000 C   0  0
   13.4563  -26.6242    0.0000 C   0  0
   14.1673  -26.2103    0.0000 N   0  0
   14.8796  -26.6238    0.0000 C   0  0
   15.5884  -26.2134    0.0000 C   0  0
   14.8760  -24.9793    0.0000 C   0  0
   14.1609  -25.3914    0.0000 C   0  0
    5.6045  -25.4059    0.0000 F   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 30 34  1  0
 31 32  1  0
 33 34  1  0
 15 16  1  0
  2 35  1  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
8.15490195998574

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   10.1367  -27.0323    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1354  -27.8599    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8484  -28.2728    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8464  -26.6195    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5646  -27.0283    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5697  -27.8552    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3578  -28.1060    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8398  -27.4339    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3495  -26.7679    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6609  -27.4286    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0773  -28.1421    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9015  -28.1373    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3104  -27.4198    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8890  -26.7055    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0662  -26.7138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995  -25.9817    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4054  -25.8052    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9612  -26.4149    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6555  -25.0190    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4614  -24.8425    0.0000 C   0  0  1  0  0  0           0  0  0
   14.7114  -24.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0172  -25.4522    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5174  -23.8798    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7674  -23.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5725  -22.9209    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8226  -22.1355    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2666  -21.5249    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4571  -21.7050    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2107  -22.4900    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5156  -20.7384    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8482  -29.0978    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1338  -29.5102    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4194  -29.0977    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7048  -29.5101    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9905  -29.0975    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2759  -29.5099    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5615  -29.0974    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5663  -28.2738    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8560  -27.8613    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1391  -28.2703    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1370  -29.0961    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8519  -29.5133    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  1     0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  3 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 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  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  9  5  1  0     0  0
 37 42  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.63115549317418

><pIC50 value against TTDS00242>
7.88605664769316

$$$$

  CDK    9/16/09,9:57

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.5856   -5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -6.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -6.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -5.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -4.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -6.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -6.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -5.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -7.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -7.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -8.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -8.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -7.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -7.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -7.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -8.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -9.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -8.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -8.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -9.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837  -10.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083  -10.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228  -11.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -4.9610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539  -10.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156  -11.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356  -12.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602  -12.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
  1 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.50863830616573

><pIC50 value against TTDS00242>
7.79048498545737

$$$$

  SciTegic02211115552D

 34 38  0  0  0  0            999 V2000
   -0.3708   -7.8292    0.0000 C   0  0
    1.0542   -7.0167    0.0000 C   0  0  2  0  0  0
   -1.0833   -8.2500    0.0000 C   0  0
    0.3375   -8.2500    0.0000 C   0  0  2  0  0  0
   -0.3708   -7.0042    0.0000 C   0  0  2  0  0  0
    1.0542   -7.8417    0.0000 C   0  0  2  0  0  0
   -1.0833   -9.0750    0.0000 C   0  0
    0.3417   -6.6042    0.0000 C   0  0
    1.8417   -6.7667    0.0000 C   0  0  2  0  0  0
   -1.7958   -9.4792    0.0000 C   0  0
    2.6625   -6.7667    0.0000 C   0  0
    0.3417   -9.0750    0.0000 C   0  0
   -1.7958   -7.8292    0.0000 C   0  0
    1.8292   -8.0917    0.0000 C   0  0
    3.4875   -6.7667    0.0000 C   0  0
   -1.0833   -6.5917    0.0000 C   0  0
   -0.3708   -9.4792    0.0000 C   0  0
   -2.5083   -9.0750    0.0000 C   0  0
   -2.5083   -5.7625    0.0000 C   0  0
    2.3167   -7.4292    0.0000 C   0  0
   -3.2208   -5.3417    0.0000 N   0  0
   -1.7958   -7.0042    0.0000 C   0  0
   -1.0833   -5.7667    0.0000 C   0  0
   -1.7958   -5.3500    0.0000 C   0  0
   -2.5083   -6.5917    0.0000 C   0  0
   -3.2250   -9.4875    0.0000 O   0  0
   -2.5083   -8.2500    0.0000 C   0  0
    1.8292   -5.9417    0.0000 O   0  0
    1.0542   -6.1917    0.0000 C   0  0
    4.3167   -6.7667    0.0000 C   0  0
   -3.9375   -5.7542    0.0000 C   0  0
   -3.2208   -4.5167    0.0000 C   0  0
    0.3292   -7.4250    0.0000 H   0  0
    1.0500   -8.6625    0.0000 H   0  0
  2  8  1  0
  3  1  2  0
  4  1  1  0
  5  1  1  0
  6  4  1  0
  7  3  1  0
  8  5  1  0
  9  2  1  0
 10  7  2  0
 11  9  1  0
 12  4  1  0
 13  3  1  0
 14  6  1  0
 15 11  3  0
  5 16  1  1
 17 12  1  0
 18 27  1  0
 19 24  2  0
 20 14  1  0
 21 19  1  0
 22 16  1  0
 23 16  2  0
 24 23  1  0
 25 22  2  0
 26 18  2  0
 27 13  1  0
  9 28  1  1
  2 29  1  1
 30 15  1  0
 31 21  1  0
 32 21  1  0
  4 33  1  1
  6 34  1  6
  2  6  1  0
  7 17  1  0
 25 19  1  0
 20  9  1  0
 10 18  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714562D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.4083   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -6.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1833   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -6.1917    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 25  1  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 27  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 12  1  0     0  0
 29 12  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  3  4  1  0     0  0
 21 23  2  0     0  0
 19  8  1  0     0  0
 16 15  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 23  0     1  0            999 V2000
    2.1852  -24.7994    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8981  -24.3860    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6145  -24.7957    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6148  -25.6234    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4020  -25.8789    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8999  -26.0414    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1866  -25.6270    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5720  -26.1774    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9055  -26.9320    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7262  -26.8478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4016  -24.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8866  -25.2072    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7051  -25.1202    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0397  -24.3663    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5498  -23.6988    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7329  -23.7891    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8818  -22.9422    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2954  -25.9178    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2443  -23.1228    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.1216  -25.9190    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.15490195998574

><pIC50 value against TTDS00242>
7.18708664335714

$$$$

  SciTegic10041218062D

 27 30  0  0  0  0            999 V2000
    6.2370   -6.3098    0.0000 C   0  0
    6.2341   -7.1343    0.0000 C   0  0
    6.9436   -7.5470    0.0000 C   0  0
    6.9447   -5.9001    0.0000 C   0  0
    5.5211   -7.5428    0.0000 O   0  0
    5.5183   -8.3647    0.0000 S   0  0
    5.5117   -9.1848    0.0000 N   0  0
    6.3401   -8.3692    0.0000 O   0  0
    4.6965   -8.3614    0.0000 O   0  0
    7.6583   -6.3081    0.0000 C   0  0
    7.6614   -7.1345    0.0000 C   0  0
    8.3747   -7.5428    0.0000 C   0  0
    9.0894   -7.1293    0.0000 C   0  0
    8.3687   -5.8901    0.0000 C   0  0  2  0  0  0
    9.0835   -6.3053    0.0000 C   0  0  2  0  0  0
    9.0862   -4.6547    0.0000 C   0  0
    8.3669   -5.0654    0.0000 C   0  0
    9.8012   -5.0699    0.0000 C   0  0  1  0  0  0
    9.8007   -5.8952    0.0000 C   0  0  1  0  0  0
   10.5854   -6.1508    0.0000 C   0  0
   11.0710   -5.4832    0.0000 C   0  0
   10.5864   -4.8154    0.0000 C   0  0
    9.7946   -4.2439    0.0000 C   0  0
   10.8407   -4.0340    0.0000 O   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  2  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  0
 14 15  1  0
  5  6  1  0
  3 11  1  0
  6  7  1  0
  1  2  1  0
 14 17  1  0
 15 19  1  0
 18 16  1  0
 16 17  1  0
 18 19  1  0
  6  8  2  0
 10  4  1  0
  6  9  2  0
 10 11  2  0
  4  1  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 18 23  1  1
  2  5  1  0
 22 24  2  0
 14 25  1  6
 15 26  1  1
 19 27  1  6
M  END

><pIC50 value against TTDS00250>
5.43179827593301

><pIC50 value against TTDS00242>
5.58502665202918

$$$$

  CDK    9/16/09,9:52

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.9944  -24.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9932  -25.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7081  -25.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7063  -24.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4216  -24.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4224  -25.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377  -25.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8527  -25.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480  -24.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1321  -24.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1277  -23.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5599  -24.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2742  -24.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9856  -24.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9811  -23.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2591  -22.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5506  -23.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4111  -22.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4122  -22.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6964  -21.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831  -22.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9902  -22.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7065  -23.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2659  -21.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5542  -22.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8370  -21.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253  -22.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8316  -20.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5688  -25.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784  -25.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5720  -26.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2881  -26.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0010  -26.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7170  -26.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4299  -26.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1460  -26.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8588  -26.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.25963731050576

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.3973   -5.3103    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6825   -4.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6825   -4.0745    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3973   -3.6626    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1122   -4.0745    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8229   -3.6626    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5378   -4.0745    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5378   -4.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8229   -5.3103    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1122   -4.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3973   -2.8387    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9717   -3.6626    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2568   -4.0745    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4581   -3.6626    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4581   -2.8387    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2568   -2.4268    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9717   -2.8387    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1729   -2.4268    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1729   -4.0745    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2526   -5.3103    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8229   -2.8387    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 15 18  1  0     0  0
 14 19  1  0     0  0
  3 12  1  0     0  0
  8 20  1  0     0  0
  6 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
5.51144928349956

$$$$

  SciTegic10041218062D

 66 71  0  0  1  0            999 V2000
   13.8763   -9.0005    0.0000 C   0  0
   14.9707   -9.9281    0.0000 C   0  0
    9.8179   -5.0495    0.0000 C   0  0  1  0  0  0
    9.8158   -5.8890    0.0000 C   0  0  2  0  0  0
   14.4133   -8.3668    0.0000 C   0  0
   14.1550   -9.7811    0.0000 C   0  0
   15.2495  -10.7087    0.0000 N   0  0
   15.5078   -9.2944    0.0000 C   0  0
    9.0947   -6.3116    0.0000 C   0  0  1  0  0  0
   15.2291   -8.5138    0.0000 C   0  0
   16.0652  -10.8556    0.0000 C   0  0
    8.3607   -5.8930    0.0000 C   0  0  1  0  0  0
   13.4184  -12.6485    0.0000 C   0  0
    7.6396   -6.3156    0.0000 C   0  0
   13.1397  -11.8679    0.0000 C   0  0
   10.6241   -4.7924    0.0000 C   0  0  2  0  0  0
   10.6144   -6.1534    0.0000 C   0  0
   14.2373  -12.7982    0.0000 C   0  0  1  0  0  0
    7.6429   -7.1487    0.0000 C   0  0
   15.0763  -11.9641    0.0000 C   0  0
   11.1126   -5.4813    0.0000 C   0  0  1  0  0  0
    9.0867   -4.6277    0.0000 C   0  0
   16.3503  -11.6417    0.0000 C   0  0
   12.3176  -11.7155    0.0000 C   0  0  2  0  0  0
   14.4605  -12.1845    0.0000 O   0  0
    8.3596   -5.0508    0.0000 C   0  0
   13.1396   -8.8380    0.0000 C   0  0
   12.0388  -10.9349    0.0000 C   0  0  1  0  0  0
   11.4106  -10.3915    0.0000 C   0  0  1  0  0  0
   12.4137   -6.1716    0.0000 C   0  0
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   12.8870   -6.8588    0.0000 C   0  0
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   15.8757  -13.1035    0.0000 C   0  0
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   16.6086  -10.2274    0.0000 O   0  0
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   15.7661   -7.8802    0.0000 O   0  0
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   14.5161  -13.5788    0.0000 C   0  0  1  0  0  0
   11.7068   -9.3997    0.0000 C   0  0
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   10.8837   -4.0061    0.0000 O   0  0
   11.9430   -5.4813    0.0000 C   0  0
    6.1990   -6.3154    0.0000 C   0  0
    9.8120   -4.2196    0.0000 C   0  0
   12.7228  -10.4588    0.0000 O   0  0
   10.6143  -10.6239    0.0000 O   0  0
   13.2978   -7.5809    0.0000 C   0  0
   12.8814  -13.2821    0.0000 C   0  0
   13.9790  -14.2124    0.0000 O   0  0
    5.4802   -7.5593    0.0000 O   0  0
   17.1606  -11.7950    0.0000 C   0  0
   11.7805  -12.3491    0.0000 C   0  0
   13.2371   -9.9104    0.0000 C   0  0
   10.0132  -10.0484    0.0000 C   0  0
   13.1655  -14.0564    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  6  1  0
  3 16  1  0
  4 17  1  0
  5  1  2  0
  6  1  1  0
  7  2  1  0
  8  2  2  0
  9  4  1  0
 10  5  1  0
 11  7  1  0
 12  9  1  0
 13 15  2  0
 14 12  1  0
 15 24  1  0
 16 21  1  0
 17 21  1  0
 18 13  1  0
 19 38  1  0
 20 25  1  0
 21 50  1  6
 22  3  1  0
 23 11  1  0
 24 28  1  0
 18 25  1  1
 26 22  1  0
 27  1  1  0
 28 29  1  0
 29 42  1  0
 30 32  3  0
 31  9  1  0
 32 55  1  0
 33 14  2  0
 34 36  1  0
 35  6  2  0
 36 23  2  0
 37 11  2  0
 38 31  1  0
 39 10  2  0
 40 19  2  0
 41 45  1  0
 42 46  1  0
 43  5  1  0
 44 20  2  0
 45 34  2  0
 46 27  1  0
 47 20  1  0
 48 40  1  0
 16 49  1  1
 50 30  1  0
 51 33  1  0
  3 52  1  1
 28 53  1  1
 29 54  1  6
 55 43  1  0
 56 13  1  0
 41 57  1  1
 58 48  1  0
 59 23  1  0
 24 60  1  1
 46 61  1  6
 62 54  1  0
 63 57  1  0
 10  8  1  0
 18 41  1  0
  4  3  1  0
 26 12  1  0
 19 14  1  0
 48 51  2  0
 12 64  1  6
  9 65  1  1
  4 66  1  6
M  END

><pIC50 value against TTDS00250>
6.65757731917779

><pIC50 value against TTDS00242>
6.65757731917779

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.7708    2.0583    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7708    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583    1.6458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0583    0.8208    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4833    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2000    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9917   -4.1292    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.2000    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6333    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042    3.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 28  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15  6  2  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20  8  1  0     0  0
 21 25  2  0     0  0
 22 27  2  0     0  0
 23 20  2  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 16  2  0     0  0
 27 17  1  0     0  0
 28 32  1  0     0  0
 29 22  1  0     0  0
 30 20  1  0     0  0
 31 21  1  0     0  0
 32 29  1  0     0  0
 13 33  1  1     0  0
 14 34  1  1     0  0
  2  4  1  0     0  0
 23 15  1  0     0  0
 21 24  1  0     0  0
 22 26  1  0     0  0
 14 13  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          11290712382D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    2.9081  -24.5110    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6245  -24.0977    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6216  -23.2672    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9063  -22.8580    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1932  -24.0982    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1945  -23.2692    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4065  -23.0119    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9182  -23.6818    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4045  -24.3531    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1528  -22.2269    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7090  -21.6131    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4559  -20.8287    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6484  -20.6614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0945  -21.2725    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3506  -22.0545    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0965  -23.6804    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3143  -22.9637    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1385  -22.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5529  -23.6765    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1370  -24.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3141  -24.3920    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9079  -25.3360    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000  -26.1583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7328  -25.3401    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0829  -25.3347    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3346  -22.8520    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0458  -22.4333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7514  -23.5639    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9174  -22.1402    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3927  -19.8770    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3779  -23.6764    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7903  -22.9619    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6153  -22.9618    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0277  -22.2473    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6163  -21.5329    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0252  -20.8205    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8494  -20.8162    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2596  -21.5304    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8535  -22.2491    0.0000 C   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  8 16  1  0     0  0
  7 10  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  5  1  1  0     0  0
  3 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
 13 30  1  0     0  0
 14 15  2  0     0  0
 19 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  1  0     0  0
  6  7  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
 34 39  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.71669877129645

><pIC50 value against TTDS00242>
6.57511836336893

$$$$

          11280715332D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    5.3250   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -4.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1417   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -3.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.5375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  7  2  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13 20  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 26  2  0     0  0
 22 28  1  0     0  0
 23 41  1  0     0  0
 24 40  1  0     0  0
 25 21  1  0     0  0
 26 32  1  0     0  0
 27 30  2  0     0  0
 28 33  2  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 18  1  0     0  0
 35 22  1  0     0  0
 36 14  1  0     0  0
 37 36  1  0     0  0
 38 10  1  0     0  0
 39 14  1  0     0  0
 40 34  1  0     0  0
 41 37  1  0     0  0
 13 19  1  0     0  0
  3  5  2  0     0  0
 11 10  1  0     0  0
 22 29  2  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
6.82390874094432

$$$$

          11280715332D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    5.3250   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0500   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 21  2  0     0  0
 17 23  1  0     0  0
 18 37  1  0     0  0
 19 34  1  0     0  0
 20 16  1  0     0  0
 21 27  1  0     0  0
 22 25  2  0     0  0
 23 28  2  0     0  0
 24 26  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 18  2  0     0  0
 28 19  1  0     0  0
 29 15  1  0     0  0
 30 17  1  0     0  0
 31  9  1  0     0  0
 32 31  1  0     0  0
 33  9  1  0     0  0
 34 29  1  0     0  0
 35 14  1  0     0  0
 36 14  2  0     0  0
 37 32  1  0     0  0
 38 35  2  0     0  0
 39 36  1  0     0  0
 40 39  2  0     0  0
  8 13  1  0     0  0
  3  5  2  0     0  0
 38 40  1  0     0  0
 17 24  2  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.05060999335509

><pIC50 value against TTDS00242>
5.19928292171762

$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.1027    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8146    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5300    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3207    0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8090    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3203    2.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6308    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0429    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8671    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2802    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0402    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    2.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1052    1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1023   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8121    3.2253    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.2795    0.1472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 12 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
5.98464024459079

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1042   -0.3042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6083   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8250   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.5208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8167    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.9333    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  6  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
  7 17  1  6     0  0
 18 14  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
  3 21  1  6     0  0
  7 10  1  0     0  0
 13  8  1  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.56066730616974

><pIC50 value against TTDS00242>
6.7619538968712

$$$$

  SciTegic10041218082D

 39 42  0  0  1  0            999 V2000
    6.2332   -6.3139    0.0000 C   0  0
    6.2324   -7.1372    0.0000 C   0  0
    6.9441   -7.5478    0.0000 C   0  0
    6.9415   -5.9028    0.0000 C   0  0
    7.6534   -6.3097    0.0000 C   0  0
    7.6573   -7.1386    0.0000 C   0  0
    8.3731   -7.5476    0.0000 C   0  0
    9.0899   -7.1320    0.0000 C   0  0  2  0  0  0
    8.3657   -5.8896    0.0000 C   0  0  2  0  0  0
    9.0857   -6.3065    0.0000 C   0  0  2  0  0  0
    9.0861   -4.6452    0.0000 C   0  0
    8.3627   -5.0597    0.0000 C   0  0
    9.8061   -5.0622    0.0000 C   0  0  1  0  0  0
    9.7984   -5.8909    0.0000 C   0  0  1  0  0  0
   10.5841   -6.1543    0.0000 C   0  0
   11.0776   -5.4885    0.0000 C   0  0
   10.5967   -4.8136    0.0000 C   0  0  2  0  0  0
    9.7996   -4.2391    0.0000 C   0  0
    5.5213   -7.5476    0.0000 O   0  0
    9.8022   -7.5402    0.0000 C   0  0
   10.5120   -7.1272    0.0000 C   0  0
   11.2243   -7.5353    0.0000 C   0  0
   11.9340   -7.1223    0.0000 C   0  0  1  0  0  0
   12.6463   -7.5304    0.0000 C   0  0
   13.3559   -7.1174    0.0000 C   0  0
   14.0683   -7.5255    0.0000 C   0  0
   14.7780   -7.1125    0.0000 C   0  0  1  0  0  0
   15.4903   -7.5206    0.0000 C   0  0
   10.8578   -4.0351    0.0000 O   0  0
   16.2000   -7.1076    0.0000 C   0  0
   16.9123   -7.5157    0.0000 C   0  0
   17.6219   -7.1027    0.0000 C   0  0
   18.3343   -7.5108    0.0000 C   0  0
   17.6191   -6.2817    0.0000 C   0  0
   14.7751   -6.2915    0.0000 C   0  0
   11.9311   -6.3013    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
 16 17  1  0
 17 13  1  0
  7  8  1  0
 13 18  1  1
 10  8  1  6
  2 19  1  0
  9 10  1  0
  8 20  1  6
  5  4  2  0
 20 21  1  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  9 12  1  1
 24 25  1  0
 10 14  1  0
 25 26  1  0
 13 11  1  0
 26 27  1  0
 11 12  1  0
 27 28  1  0
 13 14  1  0
 17 29  1  1
  2  3  1  0
 28 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 31 32  1  0
  5  9  1  0
 32 33  1  0
  6  7  1  0
 32 34  1  0
 14 15  1  1
 27 35  1  6
 15 16  1  0
 23 36  1  6
  9 37  1  6
 10 38  1  1
 14 39  1  6
M  END

><pIC50 value against TTDS00250>
6.57348873863543

><pIC50 value against TTDS00242>
6.71444269099223

$$$$

  CDK    9/16/09,9:57

 30 34  0  0  0  0  0  0  0  0999 V2000
   -3.9654    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    3.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    3.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -1.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -3.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.33629907461035

><pIC50 value against TTDS00242>
8.05700040663396

$$$$

          11280715482D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.9250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.8458    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 26  1  0     0  0
 15 10  2  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7  8  2  0     0  0
  3  6  1  0     0  0
 12 19  2  0     0  0
 15 18  1  0     0  0
 23 20  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.13906337929991

><pIC50 value against TTDS00242>
8.47625353318844

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.6750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2500   -1.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.8458    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    2.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 24  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  8  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 12  1  0     0  0
 28 12  1  0     0  0
 29 17  2  0     0  0
 30 18  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
  4  7  1  0     0  0
  5  8  2  0     0  0
 10 13  2  0     0  0
 30 29  1  0     0  0
 21 16  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.77989191195995

><pIC50 value against TTDS00242>
7.74472749489669

$$$$

  SciTegic01161211252D

 23 25  0  0  0  0            999 V2000
   -4.3348   -3.6375    0.0000 C   0  0
   -4.3359   -4.4648    0.0000 C   0  0
   -3.6211   -4.8777    0.0000 C   0  0
   -3.6229   -3.2247    0.0000 C   0  0
   -5.0493   -3.2251    0.0000 O   0  0
   -2.9075   -3.6338    0.0000 C   0  0
   -2.9041   -4.4623    0.0000 C   0  0
   -2.1889   -4.8713    0.0000 C   0  0
   -1.4725   -4.4564    0.0000 C   0  0
   -2.1947   -3.2184    0.0000 O   0  0
   -1.4786   -3.6280    0.0000 C   0  0
   -2.1867   -5.6963    0.0000 O   0  0
   -0.7665   -3.2114    0.0000 C   0  0
   -0.0497   -3.6198    0.0000 F   0  0
   -0.7712   -2.3864    0.0000 F   0  0
   -0.0542   -2.7917    0.0000 F   0  0
   -0.7562   -4.8658    0.0000 C   0  0
   -0.7575   -5.6886    0.0000 C   0  0
   -0.0421   -6.0979    0.0000 C   0  0
    0.6715   -5.6822    0.0000 C   0  0
    0.6653   -4.8530    0.0000 C   0  0
   -0.0507   -4.4474    0.0000 C   0  0
   -1.4715   -6.1019    0.0000 Cl  0  0
 10 11  1  0
  1  5  1  0
  8 12  2  0
  6  7  1  0
 11 13  1  0
  2  3  1  0
 13 14  1  0
  3  7  2  0
 13 15  1  0
  1  2  2  0
 13 16  1  0
  6  4  2  0
  9 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 11  2  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  6 10  1  0
 21 22  2  0
 22 17  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00250>
7.47108329972235

><pIC50 value against TTDS00242>
7.22841251911874

$$$$

          11280715132D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.1667   -1.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6000   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.6583    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0250   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -0.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3167   -1.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3042   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  8  1  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 13  1  0     0  0
 21 10  1  0     0  0
 22 20  1  0     0  0
  5  7  1  0     0  0
 16 15  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.19722627470802

><pIC50 value against TTDS00242>
6.4145392704915

$$$$

          02060813472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   12.1401   -6.3091    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1389   -7.1365    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8538   -7.5493    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5703   -7.1360    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5674   -6.3055    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8520   -5.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8496   -5.0712    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8555   -8.3721    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8537  -10.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5706   -9.6049    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5676   -8.7821    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1387   -9.6082    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1350   -8.7861    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3520   -8.5355    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8716   -9.2028    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3579   -9.8657    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8546  -10.8467    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5695  -11.2585    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5703  -12.0836    0.0000 O   0  0  0  0  0  0           0  0  0
 12  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  3  8  1  0     0  0
 12 13  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
  8 13  2  0     0  0
  9 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.34008379993015

><pIC50 value against TTDS00242>
5.87614835903291

$$$$

          11280715042D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    1.7167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0000    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4333    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792    2.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  3  1  0     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 19  2  0     0  0
 17 20  1  0     0  0
 18 23  1  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 12  1  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 17 21  2  0     0  0
  2  5  1  0     0  0
 18 22  2  0     0  0
 16  8  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.27984069659404

><pIC50 value against TTDS00242>
9.27984069659404

$$$$

  SciTegic10041218112D

 35 39  0  0  1  0            999 V2000
    9.7973   -5.9069    0.0000 C   0  0  1  0  0  0
    8.3754   -5.8918    0.0000 C   0  0  1  0  0  0
    9.0815   -6.3148    0.0000 C   0  0  1  0  0  0
    9.8031   -5.0967    0.0000 C   0  0  2  0  0  0
    7.6677   -6.3121    0.0000 C   0  0
    9.0799   -7.1333    0.0000 C   0  0  1  0  0  0
    7.6620   -7.1306    0.0000 C   0  0
    8.3722   -7.5412    0.0000 C   0  0
    9.0970   -4.6779    0.0000 C   0  0
    8.3769   -5.0816    0.0000 C   0  0
    9.7860   -7.5439    0.0000 S   0  0
   10.5699   -6.1688    0.0000 C   0  0
    6.9575   -5.9015    0.0000 C   0  0
    9.0705  -12.0442    0.0000 C   0  0
    9.0720  -11.2257    0.0000 C   0  0
   10.5848   -4.8502    0.0000 C   0  0  2  0  0  0
    9.7797  -10.8178    0.0000 C   0  0
    6.9543   -7.5385    0.0000 C   0  0
   11.0548   -5.5125    0.0000 C   0  0
    8.3628  -12.4521    0.0000 O   0  0
    9.7844   -8.3624    0.0000 C   0  0
    9.7813   -9.9993    0.0000 C   0  0
    6.2482   -7.1279    0.0000 C   0  0
    6.2498   -6.3094    0.0000 C   0  0
    9.7848  -12.4548    0.0000 O   0  0
    9.7554   -4.0839    0.0000 C   0  0
   10.8426   -4.0736    0.0000 O   0  0
   10.4987   -8.7730    0.0000 C   0  0
    9.0767   -8.7703    0.0000 C   0  0
    9.0752   -9.5887    0.0000 C   0  0
   10.4972   -9.5873    0.0000 C   0  0
    5.5323   -7.5357    0.0000 O   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  8  1  0
  8  6  1  0
  9  4  1  0
 10  9  1  0
  6 11  1  6
 12  1  1  0
 13  5  2  0
 14 15  1  0
 15 17  2  0
 16  4  1  0
 17 22  1  0
 18  7  2  0
 19 12  1  0
 20 14  2  0
 21 11  1  0
 22 30  2  0
 23 18  1  0
 24 13  1  0
 25 14  1  0
  4 26  1  1
 16 27  1  1
 28 21  1  0
 29 21  2  0
 30 29  1  0
 31 28  2  0
 32 23  1  0
 16 19  1  0
 10  2  1  0
  7  5  1  0
 23 24  2  0
 22 31  1  0
  2 33  1  6
  3 34  1  1
  1 35  1  6
M  END

><pIC50 value against TTDS00250>
7.67778070526608

><pIC50 value against TTDS00242>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 18 19  0  0  0  0            999 V2000
   -0.7267   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    1.2382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.5402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.1113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -0.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.4132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 14 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
6.50863830616573

><pIC50 value against TTDS00242>
5.7281583934635

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    2.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    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  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  4  9  1  1     0  0
  5 10  1  1     0  0
 11 28  1  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 24  2  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
  6  3  1  0     0  0
 22 19  2  0     0  0
 14  8  1  0     0  0
 20 23  1  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.81815641205523

><pIC50 value against TTDS00242>
7.16749108729376

$$$$

          11280714522D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    2.4375    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417    0.5958    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    2.2333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
  3  9  1  1     0  0
  4 10  1  1     0  0
 11  1  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
 17  8  1  0     0  0
 18 22  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 12  1  0     0  0
 22 15  2  0     0  0
 23 13  2  0     0  0
 24 16  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
  2  3  1  0     0  0
 16  7  1  0     0  0
 20 18  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.22329881601159

><pIC50 value against TTDS00242>
6.30980391997149

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
   -2.8522  -12.7055    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1374  -11.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1387  -12.2950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4257  -12.7079    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4277  -11.0546    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7095  -11.4634    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7044  -12.2903    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0837  -12.5411    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5657  -11.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0755  -11.2030    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3869  -11.8636    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8032  -12.5772    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6274  -12.5724    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0363  -11.8548    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6149  -11.1406    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7921  -11.1489    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3255  -10.4168    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1313  -10.2403    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6872  -10.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3814   -9.4541    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1873   -9.2776    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4374   -8.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7432   -9.8873    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2432   -8.3148    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4934   -7.5287    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2984   -7.3560    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5486   -6.5706    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9925   -5.9600    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1831   -6.1401    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9367   -6.9251    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2415   -5.1735    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5661  -12.2919    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2812  -12.7033    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9950  -12.2897    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.0821  -11.4656    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8888  -11.2928    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3025  -12.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7513  -12.6206    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  6  1  0     0  0
 20 21  1  0     0  0
  5  2  1  0     0  0
 21 22  1  0     0  0
  6  7  1  0     0  0
 21 23  1  1     0  0
 11 12  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
  3  4  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  4  7  2  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  2  3  2  0     0  0
 28 31  1  0     0  0
  3  1  1  0     0  0
 15 16  2  0     0  0
  1 32  1  0     0  0
 16 11  1  0     0  0
 32 33  1  0     0  0
  9 11  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
  6  5  2  0     0  0
 10 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.32339783041798

><pIC50 value against TTDS00242>
7.65757731917779

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.7333    2.0333    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7333    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0125    1.6208    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0125    0.7958    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4458    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1583    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -4.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8750    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8750    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5958    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 28  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 19  1  0     0  0
 21 25  1  0     0  0
 22 27  1  0     0  0
 23 18  2  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 32  1  0     0  0
 29 22  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 29  1  0     0  0
 33 11  1  0     0  0
 34 11  1  0     0  0
  2  4  1  0     0  0
 23 13  1  0     0  0
 21 24  2  0     0  0
 22 26  2  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.15490195998574

><pIC50 value against TTDS00242>
9.15490195998574

$$$$

          11280714462D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    7.4000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -6.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8500   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2750   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 21  1  0     0  0
 10 22  1  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 23  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 27  1  0     0  0
 35 29  1  0     0  0
 15 11  2  0     0  0
 12 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.22184874961636

><pIC50 value against TTDS00242>
5.22184874961636

$$$$

  CDK    9/16/09,9:52

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.2944   -9.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081  -10.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -9.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224  -10.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377  -10.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527  -10.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   -9.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -8.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277   -8.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742   -9.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2856   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2811   -8.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591   -7.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506   -8.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -7.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122   -6.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964   -6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -6.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -7.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -8.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -6.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -6.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -6.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -6.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -5.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688  -10.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720  -11.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881  -11.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924   -7.7077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975  -12.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 31 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
6.14026143380285

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.6792   -1.7875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458   -1.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0375    1.9458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7625   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    3.5958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7708   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    3.2083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10 19  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  6  2  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 17  1  0     0  0
 23 11  1  0     0  0
 24  5  1  0     0  0
 25 22  1  0     0  0
 26  9  1  0     0  0
 27 13  2  0     0  0
 28 13  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
  6  4  1  0     0  0
 32 30  2  0     0  0
 10 18  2  0     0  0
 22 23  2  0     0  0
  5  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.72124639904717

><pIC50 value against TTDS00242>
6.79048498545737

$$$$

          11280714572D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    0.3792   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -5.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2042   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8542   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0375   -6.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  5  2  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14 27  1  0     0  0
 15 17  1  0     0  0
 16  7  2  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 27 30  1  0     0  0
 28 20  1  0     0  0
 29  8  1  0     0  0
 30 26  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33  9  1  0     0  0
 34 29  2  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
 38 35  1  0     0  0
  5  6  1  0     0  0
  9 15  2  0     0  0
 20 21  2  0     0  0
 33 37  2  0     0  0
 22 24  1  0     0  0
 38 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

  SciTegic11081110012D

 24 26  0  0  0  0            999 V2000
   -3.0223  -19.3791    0.0000 C   0  0
   -3.0234  -20.2065    0.0000 C   0  0
   -2.3086  -20.6194    0.0000 C   0  0
   -1.5922  -20.2060    0.0000 C   0  0
   -1.5950  -19.3755    0.0000 C   0  0
   -2.3104  -18.9664    0.0000 C   0  0
   -0.8821  -18.9603    0.0000 C   0  0
   -0.1689  -19.3731    0.0000 C   0  0
    0.5436  -18.9586    0.0000 C   0  0
    0.5409  -18.1328    0.0000 C   0  0
   -0.1801  -17.7231    0.0000 C   0  0
   -0.8896  -18.1400    0.0000 C   0  0
    1.2533  -17.7166    0.0000 O   0  0
   -3.7368  -18.9668    0.0000 C   0  0
   -4.4512  -19.3795    0.0000 N   0  0
   -5.1658  -18.9671    0.0000 O   0  0
   -3.7382  -20.6184    0.0000 O   0  0
   -2.3129  -18.1414    0.0000 C   0  0
   -1.6008  -17.7302    0.0000 C   0  0
   -1.6029  -16.9060    0.0000 C   0  0
   -2.3192  -16.4948    0.0000 C   0  0
   -3.0348  -16.9139    0.0000 C   0  0
   -3.0292  -17.7367    0.0000 C   0  0
   -2.3228  -15.6698    0.0000 O   0  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
  1 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  2  0
  2 17  1  0
  6 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  5  6  2  0
 21 24  1  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.52287874528034

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.2111  -12.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099  -13.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9247  -14.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229  -12.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383  -12.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6386  -13.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4290  -14.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174  -13.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4286  -12.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391  -13.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1512  -14.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9755  -14.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3885  -13.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9714  -12.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485  -12.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965  -12.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2135  -13.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249  -14.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106  -15.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
5.59226927197366

$$$$

  CDK    5/12/10,14:52

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8486   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -9.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -9.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -9.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -8.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -8.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -8.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -8.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -7.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113   -7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5542   -7.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326  -10.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -7.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.44369749923271

><pIC50 value against TTDS00242>
7.95078197732982

$$$$

          11290712382D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.2445  -19.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2433  -20.4204    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9577  -20.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9560  -19.1805    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6708  -19.5898    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6695  -20.4225    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3859  -20.8377    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1083  -20.4249    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1097  -19.5922    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3887  -19.1723    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3834  -21.6627    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9574  -21.6582    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5298  -19.1809    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9537  -18.3555    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8253  -19.1816    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5377  -19.5979    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2527  -19.1880    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2554  -18.3622    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5370  -17.9480    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8249  -18.3602    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9704  -17.9507    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6669  -17.9410    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3802  -18.3543    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0930  -17.9406    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0912  -17.1147    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3706  -16.7044    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6607  -17.1206    0.0000 C   0  0  0  0  0  0           0  0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
  7 11  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
  3 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.61261017366127

><pIC50 value against TTDS00242>
6.29843201494407

$$$$

  CDK    9/16/09,9:52

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2789  -17.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2778  -18.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -18.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9909  -17.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7063  -17.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7070  -18.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224  -18.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1375  -18.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1327  -17.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4168  -17.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4124  -16.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8447  -17.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5590  -17.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706  -17.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2660  -16.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5439  -15.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8354  -16.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6957  -15.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6968  -14.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9810  -14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2677  -14.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2747  -15.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9912  -16.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5505  -14.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8386  -15.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1214  -14.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4096  -15.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1159  -13.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8536  -18.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5630  -18.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8569  -19.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5729  -19.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5761  -20.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
8.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    4.7625   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -6.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -6.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -7.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -3.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917   -7.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -9.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.7750   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 32  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 23  2  0     0  0
 19 25  1  0     0  0
 20 39  1  0     0  0
 21 38  1  0     0  0
 22 18  1  0     0  0
 23 29  1  0     0  0
 24 27  2  0     0  0
 25 30  2  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31 12  1  0     0  0
 32 15  1  0     0  0
 33 19  1  0     0  0
 34  9  1  0     0  0
 35 34  1  0     0  0
 36  9  1  0     0  0
 37 41  2  0     0  0
 38 31  1  0     0  0
 39 35  1  0     0  0
 40 15  2  0     0  0
 41 40  1  0     0  0
  8 17  1  0     0  0
  3  5  2  0     0  0
 19 26  2  0     0  0
 13 37  1  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
6.32330639037513

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.5625    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1208   -0.1500    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    1.1000    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1208    0.6833    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2833    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -1.3750    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9875    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    1.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0167    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  3  8  1  6     0  0
  6  9  1  6     0  0
 10 28  1  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 11  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
  5 25  1  1     0  0
 26 11  1  0     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 13 12  1  0     0  0
  3  2  1  0     0  0
 19 22  1  0     0  0
 20 24  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

          11280714562D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    1.1000   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3167   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5667   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 13  2  0     0  0
 24 22  2  0     0  0
 25 32  1  0     0  0
 26 19  1  0     0  0
 27 29  1  0     0  0
 28 17  1  0     0  0
 29 26  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
  3  4  1  0     0  0
 19 21  2  0     0  0
  8 17  1  0     0  0
 23 24  1  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

          11280715332D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    4.4500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500   -8.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4417   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7375   -2.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -8.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1750   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -9.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.4625   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1625   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13  8  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18 39  1  0     0  0
 19 25  1  0     0  0
 20 27  2  0     0  0
 21 42  1  0     0  0
 22 41  1  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 30  2  0     0  0
 26 29  2  0     0  0
 27 31  1  0     0  0
 28 21  2  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 22  2  0     0  0
 32 10  1  0     0  0
 33 17  1  0     0  0
 34 10  1  0     0  0
 35 20  1  0     0  0
 36 11  1  0     0  0
 37 36  1  0     0  0
 38 11  1  0     0  0
 39 34  1  0     0  0
 40 32  1  0     0  0
 41 33  1  0     0  0
 42 37  1  0     0  0
 16  9  1  0     0  0
  3  5  2  0     0  0
 18 40  1  0     0  0
 26 20  1  0     0  0
 19 24  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.39794000867204

><pIC50 value against TTDS00242>
5.62708799702989

$$$$

          11280714462D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.5917   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2167   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2167   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1667   -4.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5375   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 23  1  0     0  0
  4 24  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 20  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20 10  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27  2  1  0     0  0
 28  2  1  0     0  0
 29 13  1  0     0  0
 30 11  1  0     0  0
 31 14  1  0     0  0
 32 12  1  0     0  0
 33 13  1  0     0  0
 34 14  1  0     0  0
 35 11  1  0     0  0
 36 12  1  0     0  0
 37 28  1  0     0  0
 38 27  1  0     0  0
 39 37  1  0     0  0
 19 15  2  0     0  0
 16 17  1  0     0  0
 39 38  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.67778070526608

><pIC50 value against TTDS00242>
5.67778070526608

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    1.7486   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    0.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4047   -0.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2168    0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1244   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.3238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9393    0.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5906    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.2970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5795   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 15  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  1  0  0  0
 11 20  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
5

><pIC50 value against TTDS00242>
5

$$$$

          11280714562D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    9.0417   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292  -10.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500  -11.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2625  -11.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542  -10.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8292  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542  -10.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417  -11.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4292   -9.4792    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0042  -10.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -8.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2292   -9.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5917  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -8.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292  -11.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2417  -11.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292  -10.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5125   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8750   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125  -11.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0667   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1750  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2292   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292  -10.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5375  -10.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12 29  1  0     0  0
 13 18  1  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 24  2  0     0  0
 23  7  1  0     0  0
 24 10  1  0     0  0
 25 27  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  3  4  1  0     0  0
 25 26  1  0     0  0
 22  9  1  0     0  0
 19 13  2  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

  SciTegic01161211252D

 35 40  0  0  0  0            999 V2000
   -4.4359  -10.9862    0.0000 C   0  0
   -4.4371  -11.8122    0.0000 C   0  0
   -3.7233  -12.2245    0.0000 C   0  0
   -3.7251  -10.5742    0.0000 C   0  0
   -3.0110  -10.9826    0.0000 C   0  0
   -3.0075  -11.8143    0.0000 C   0  0
   -2.2896  -12.2250    0.0000 O   0  0
   -1.5703  -11.8085    0.0000 C   0  0  2  0  0  0
   -1.0519   -9.1727    0.0000 O   0  0
   -1.5729  -10.9815    0.0000 C   0  0
   -2.2964  -10.5615    0.0000 C   0  0
   -2.4242   -9.6980    0.0000 C   0  0
   -1.8745   -9.1116    0.0000 C   0  0
   -0.5602   -9.8288    0.0000 C   0  0
   -0.7931  -10.6632    0.0000 C   0  0
   -0.1876  -11.2800    0.0000 C   0  0
    0.6510  -11.0637    0.0000 C   0  0
    0.8809  -10.2249    0.0000 C   0  0
    0.2737   -9.6117    0.0000 C   0  0
   -0.8561  -12.2187    0.0000 C   0  0
   -0.8579  -13.0423    0.0000 C   0  0
   -0.1445  -13.4525    0.0000 C   0  0
    0.5689  -13.0390    0.0000 C   0  0
    0.5644  -12.2111    0.0000 C   0  0
   -0.1496  -11.8047    0.0000 C   0  0
    1.2836  -13.4483    0.0000 O   0  0
    1.9954  -13.0340    0.0000 C   0  0
    2.7103  -13.4432    0.0000 C   0  0
    3.4221  -13.0289    0.0000 N   0  0
   -5.1506  -12.2235    0.0000 O   0  0
    4.1352  -13.4428    0.0000 C   0  0
    4.8449  -13.0320    0.0000 C   0  0
    4.8462  -12.2080    0.0000 C   0  0
    4.1316  -11.7965    0.0000 C   0  0
    3.4156  -12.2090    0.0000 C   0  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  6
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
 29 31  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 29 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
7.20065945054642

><pIC50 value against TTDS00242>
8.20065945054642

$$$$

          11280714532D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    4.5917   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 14  2  0     0  0
 13  3  1  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16  2  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 18  2  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 15 12  1  0     0  0
 27 23  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.2518119729938

><pIC50 value against TTDS00242>
7.4089353929735

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   -5.1032  -11.3253    0.0000 C   0  0
   -5.1044  -12.1503    0.0000 C   0  0
   -4.3916  -12.5619    0.0000 C   0  0
   -4.3934  -10.9137    0.0000 C   0  0
   -3.6802  -11.3218    0.0000 C   0  0
   -3.6767  -12.1523    0.0000 C   0  0
   -2.9597  -12.5624    0.0000 O   0  0
   -2.2414  -12.1465    0.0000 C   0  0
   -1.7236   -9.5141    0.0000 O   0  0
   -2.2440  -11.3207    0.0000 C   0  0
   -2.9665  -10.9012    0.0000 C   0  0
   -3.0942  -10.0387    0.0000 C   0  0
   -2.5452   -9.4531    0.0000 C   0  0
   -1.2325  -10.1693    0.0000 C   0  0
   -1.4651  -11.0027    0.0000 C   0  0
   -0.8604  -11.6188    0.0000 C   0  0
   -0.0228  -11.4027    0.0000 C   0  0
    0.2067  -10.5651    0.0000 C   0  0
   -0.3997   -9.9526    0.0000 C   0  0
    1.0469  -10.3447    0.0000 O   0  0
   -1.5281  -12.5562    0.0000 C   0  0
   -1.5298  -13.3789    0.0000 C   0  0
   -0.8173  -13.7885    0.0000 C   0  0
   -0.1049  -13.3755    0.0000 C   0  0
   -0.1094  -12.5487    0.0000 C   0  0
   -0.8224  -12.1428    0.0000 C   0  0
    0.6089  -13.7843    0.0000 O   0  0
    1.3199  -13.3705    0.0000 C   0  0
    2.0338  -13.7792    0.0000 C   0  0
   -5.8171  -12.5610    0.0000 O   0  0
    2.7447  -13.3654    0.0000 C   0  0
    3.4585  -13.7741    0.0000 O   0  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  0
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
 29 31  1  0
  1  2  2  0
 31 32  1  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
6.48678239993206

$$$$

          11280715432D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.6000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.5542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4958   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    2.6458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    1.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6708    4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8458    4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0833    4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9 15  1  0     0  0
 10  6  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15 24  2  0     0  0
 16  6  2  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22 10  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 11  2  0     0  0
 28 11  1  0     0  0
 29 30  1  0     0  0
 30 13  2  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 10  1  0     0  0
 37 22  1  0     0  0
 38 22  1  0     0  0
 39 36  2  0     0  0
 40 39  1  0     0  0
  4  3  1  0     0  0
 15 23  1  0     0  0
 29 12  2  0     0  0
 31 33  2  0     0  0
  8 17  1  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.75276345049324

><pIC50 value against TTDS00242>
8.40450377817443

$$$$

  SciTegic01161211242D

 35 38  0  0  0  0            999 V2000
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
   -1.2907    2.9981    0.0000 C   0  0
    5.2330    9.7252    0.0000 N   0  0
   -3.9086    1.5029    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -5.2125    0.7617    0.0000 C   0  0
   -3.8985    3.0029    0.0000 C   0  0
    0.0114    3.7445    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -6.4965    3.0203    0.0000 C   0  0
    2.6174    5.2309    0.0000 C   0  0
   -5.1925    3.7616    0.0000 C   0  0
   -6.5065    1.5203    0.0000 C   0  0
    6.3926    5.6380    0.0000 Cl  0  0
    0.0193    5.2445    0.0000 C   0  0
    1.3066    2.9877    0.0000 C   0  0
    2.6095    3.7310    0.0000 C   0  0
    1.3222    5.9877    0.0000 C   0  0
    3.9195    5.9773    0.0000 O   0  0
    5.2273    8.2244    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
   -7.5317    3.6272    0.0000 O   0  0
    3.9252    7.4781    0.0000 C   0  0
    6.5333   10.4730    0.0000 C   0  0
    3.9352   10.4776    0.0000 C   0  0
    3.9378   11.9776    0.0000 C   0  0
    6.5359   11.9730    0.0000 C   0  0
    5.2382   12.7253    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  2  5  1  0
  3  6  2  0
  1  7  1  0
  2  9  1  0
  4 10  1  0
  5 10  2  0
  4 11  2  0
  9 12  2  0
  9 13  1  0
  7 14  1  0
 11 15  1  0
  6 16  1  0
 15 16  2  0
 13 19  2  0
 17 19  1  0
 12 20  1  0
 17 20  2  0
 14 22  1  0
 14 23  2  0
 18 24  2  0
 23 24  1  0
 18 25  1  0
 22 25  2  0
 18 26  1  0
  8 27  1  0
 15 28  1  0
 17 29  1  0
 26 30  1  0
 27 30  1  0
  8 31  1  0
  8 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
9.69897000433602

><pIC50 value against TTDS00242>
9.69897000433602

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.6167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -0.4875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    3.2333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0708    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    3.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    3.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 26  1  0     0  0
 15 10  2  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  7  8  2  0     0  0
  3  6  1  0     0  0
 12 19  2  0     0  0
 15 18  1  0     0  0
 23 20  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
8.54668165995296

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    2.6310  -25.1607    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3438  -24.7475    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0601  -25.1571    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0603  -25.9845    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8474  -26.2401    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3456  -26.4026    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6324  -25.9882    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0180  -26.5384    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3515  -27.2929    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1719  -27.2088    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8470  -24.9012    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3318  -25.5685    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1501  -25.4815    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4847  -24.7279    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9948  -24.0603    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1782  -24.1507    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3269  -23.3040    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7405  -26.2788    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6898  -23.4845    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5665  -26.2800    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1041  -27.0253    0.0000 O   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
  5 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
7.30980391997149

$$$$

  CDK    9/16/09,9:57

 33 37  0  0  0  0  0  0  0  0999 V2000
    7.0791    1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1526    2.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9645    2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9770    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5361   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3060    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6381   -1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   -2.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772   -2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164   -3.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -1.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    2.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  5  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 27  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 31  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.33629907461035

><pIC50 value against TTDS00242>
8.17392519729917

$$$$

  SciTegic01161211233D

 17 18  0  0  0  0            999 V2000
    6.5861  -10.2208    0.0000 C   0  0
    6.5849  -11.0482    0.0000 C   0  0
    7.2997  -11.4610    0.0000 C   0  0
    8.0162  -11.0477    0.0000 C   0  0
    8.0133  -10.2172    0.0000 C   0  0
    7.2979   -9.8080    0.0000 C   0  0
    5.8720  -11.4604    0.0000 C   0  0
    5.1576  -11.0456    0.0000 C   0  0
    4.4433  -11.4568    0.0000 C   0  0
    4.4422  -12.2827    0.0000 C   0  0
    5.1614  -12.6956    0.0000 C   0  0
    5.8727  -12.2820    0.0000 C   0  0
    8.7313  -11.4591    0.0000 F   0  0
    8.7262   -9.8020    0.0000 C   0  0
    9.4422  -10.2118    0.0000 N   0  0
   10.1552   -9.7966    0.0000 O   0  0
    3.7279  -12.6956    0.0000 O   0  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6  1  1  0
  4 13  1  0
  1  2  2  0
  5 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 10 17  1  0
M  END

><pIC50 value against TTDS00250>
7.4907974776689

><pIC50 value against TTDS00242>
6.09963287134353

$$$$

  CDK    5/12/10,14:52

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.4973  -17.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984  -17.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836  -18.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672  -17.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700  -17.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854  -16.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571  -16.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411  -17.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282  -16.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138  -17.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987  -16.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960  -15.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250  -15.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345  -15.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084  -15.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132  -18.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292  -17.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333  -17.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083  -17.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029  -18.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.07572071393812

><pIC50 value against TTDS00242>
7.69464863055338

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.6681  -13.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693  -14.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544  -14.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562  -12.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409  -13.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406  -14.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501  -14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506  -13.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599  -13.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721  -14.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963  -14.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094  -13.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922  -13.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693  -13.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827  -12.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344  -13.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542  -15.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686  -15.8696    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
5.52651302993543

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.3792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 23  1  0     0  0
 30 27  2  0     0  0
 31 25  1  0     0  0
 31 26  2  0     0  0
 13 11  2  0     0  0
 28 30  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.62160209905186

><pIC50 value against TTDS00242>
5.62160209905186

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.0917   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    1.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3792   -1.3167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9500   -2.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0500    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  5  1  0     0  0
  7  8  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  3  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  6  1  0     0  0
 20 14  1  0     0  0
 21 12  1  0     0  0
 12 10  2  0     0  0
  5  7  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.46852108295774

><pIC50 value against TTDS00242>
7.45593195564972

$$$$

  SciTegic01311317052D

 27 30  0  0  0  0            999 V2000
    5.3716    1.7883    0.0000 C   0  0
    5.3704    0.9602    0.0000 C   0  0
    6.0864    0.5450    0.0000 C   0  0
    6.8040    0.9607    0.0000 C   0  0
    6.8012    1.7919    0.0000 C   0  0
    6.0846    2.1993    0.0000 C   0  0
    6.0862   -0.2807    0.0000 C   0  0
    6.8018   -0.6958    0.0000 N   0  0
    6.7980   -1.5237    0.0000 C   0  0
    7.5095   -1.9346    0.0000 N   0  0
    7.5138   -0.2814    0.0000 C   0  0
    7.5151    0.5443    0.0000 O   0  0
    8.2297   -0.7009    0.0000 C   0  0
    8.2250   -1.5250    0.0000 C   0  0
    8.9359   -1.9373    0.0000 C   0  0
    9.6477   -1.5306    0.0000 C   0  0
    9.6484   -0.7034    0.0000 C   0  0
    8.9411   -0.2908    0.0000 C   0  0
    6.0809   -1.9320    0.0000 C   0  0
    5.3709   -1.5149    0.0000 C   0  0
    4.6544   -1.9225    0.0000 C   0  0
    4.6510   -2.7490    0.0000 C   0  0
    5.3701   -3.1663    0.0000 C   0  0
    6.0837   -2.7522    0.0000 C   0  0
    3.9386   -3.1623    0.0000 O   0  0
    5.3700   -3.9920    0.0000 O   0  0
    4.6545   -4.4026    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
 13 14  2  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 13  1  0
  9 19  1  0
  4  5  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  8 11  1  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 14  1  0
 23 24  2  0
 24 19  1  0
 13 11  1  0
 22 25  1  0
  5  6  2  0
 23 26  1  0
 11 12  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00250>
5.20760831050175

><pIC50 value against TTDS00242>
5.95860731484178

$$$$

          11280714562D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.4917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -5.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 25  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  4  2  0     0  0
 17 19  2  0     0  0
 18 22  1  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 14  1  0     0  0
 22 15  2  0     0  0
 23 10  1  0     0  0
 24 18  1  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 24  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 16  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  3  5  1  0     0  0
 18 21  2  0     0  0
 10 31  1  0     0  0
 17 20  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.52287874528034

><pIC50 value against TTDS00242>
6.52287874528034

$$$$

  SciTegic10041218112D

 26 29  0  0  1  0            999 V2000
    9.7824   -5.0592    0.0000 C   0  0  2  0  0  0
    7.6513   -6.3131    0.0000 C   0  0
    9.7873   -5.8822    0.0000 C   0  0  2  0  0  0
    8.3574   -5.8855    0.0000 C   0  0  2  0  0  0
    9.0728   -6.3016    0.0000 C   0  0  1  0  0  0
    7.6562   -7.1361    0.0000 C   0  0
    6.9319   -5.9095    0.0000 C   0  0
    9.0671   -4.6514    0.0000 C   0  0
    8.3483   -5.0626    0.0000 C   0  0
    6.2257   -6.3289    0.0000 C   0  0
    6.9501   -7.5597    0.0000 C   0  0
    6.2348   -7.1560    0.0000 C   0  0
    9.0819   -7.1246    0.0000 C   0  0
   10.5675   -6.1355    0.0000 C   0  0
   10.5652   -4.8012    0.0000 C   0  0  2  0  0  0
    8.3757   -7.5439    0.0000 C   0  0
   11.0465   -5.4693    0.0000 C   0  0
    5.5203   -7.5754    0.0000 O   0  0
    9.9856   -4.2589    0.0000 C   0  0
   10.7684   -4.0008    0.0000 O   0  0
    6.2075   -4.6830    0.0000 O   0  0
    5.5104   -5.9294    0.0000 C   0  0
    5.5013   -5.1065    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3  1  1  0
  4  9  1  0
  5  3  1  0
  6  2  2  0
  7  2  1  0
  8  1  1  0
  9  8  1  0
 10  7  2  0
 11  6  1  0
 12 10  1  0
 13  5  1  0
 14  3  1  0
 15  1  1  0
 16 13  1  0
 17 15  1  0
 18 12  1  0
  1 19  1  1
 15 20  1  1
 21 23  1  0
 22 10  1  0
 23 22  1  0
 17 14  1  0
  4  5  1  0
 16  6  1  0
 12 11  2  0
  4 24  1  6
  5 25  1  1
  3 26  1  6
M  END

><pIC50 value against TTDS00250>
6.5654310959658

><pIC50 value against TTDS00242>
6.5654310959658

$$$$

  SciTegic10041218052D

 26 29  0  0  1  0            999 V2000
    9.7952   -5.0763    0.0000 C   0  0  2  0  0  0
    7.6626   -6.3036    0.0000 C   0  0
    9.7947   -5.8993    0.0000 C   0  0  2  0  0  0
    7.6620   -7.1324    0.0000 C   0  0
    8.3716   -5.8983    0.0000 C   0  0  2  0  0  0
    9.0743   -6.3045    0.0000 C   0  0  1  0  0  0
    6.9588   -7.5434    0.0000 C   0  0
    9.0754   -4.6586    0.0000 C   0  0
    8.3705   -7.5443    0.0000 C   0  0
    8.3721   -5.0754    0.0000 C   0  0
    9.0737   -7.1333    0.0000 C   0  0
    6.9599   -5.8974    0.0000 C   0  0
   10.5832   -6.1398    0.0000 C   0  0
   10.5841   -4.8139    0.0000 C   0  0  2  0  0  0
    6.2447   -7.1314    0.0000 C   0  0
    6.2453   -6.3027    0.0000 C   0  0
   11.0637   -5.4886    0.0000 C   0  0
    9.7958   -4.2362    0.0000 C   0  0
    5.5014   -7.5538    0.0000 O   0  0
   10.8017   -4.0139    0.0000 O   0  0
    7.6776   -9.6013    0.0000 N   0  0
    6.9583   -8.3664    0.0000 C   0  0
    7.6667   -8.7783    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  5  1  0
  3  1  1  0
  4  2  2  0
  5 10  1  0
  6  3  1  0
  7  4  1  0
  8  1  1  0
  9 11  1  0
 10  8  1  0
 11  6  1  0
 12  2  1  0
 13  3  1  0
 14  1  1  0
 15 16  1  0
 16 12  2  0
 17 14  1  0
  1 18  1  1
 19 15  1  0
 14 20  1  1
 21 23  1  0
 22  7  1  0
 23 22  1  0
 17 13  1  0
  5  6  1  0
  9  4  1  0
 15  7  2  0
  5 24  1  6
  6 25  1  1
  3 26  1  6
M  END

><pIC50 value against TTDS00250>
5.60205999132796

><pIC50 value against TTDS00242>
5.60205999132796

$$$$

  SciTegic10041218112D

 42 45  0  0  1  0            999 V2000
    9.8064   -5.8919    0.0000 C   0  0  2  0  0  0
    8.3699   -5.8846    0.0000 C   0  0  1  0  0  0
    9.8076   -5.0704    0.0000 C   0  0  2  0  0  0
    9.0814   -6.3031    0.0000 C   0  0  1  0  0  0
    7.6574   -6.3082    0.0000 C   0  0
    7.6562   -7.1337    0.0000 C   0  0
    9.0926   -7.1327    0.0000 C   0  0  1  0  0  0
    8.3759   -7.5439    0.0000 C   0  0
    9.0879   -4.6520    0.0000 C   0  0
    8.3712   -5.0632    0.0000 C   0  0
   10.5792   -6.1491    0.0000 C   0  0
   15.9916  -11.0829    0.0000 C   0  0
    6.9377   -5.8979    0.0000 C   0  0
   10.5868   -4.8118    0.0000 C   0  0  2  0  0  0
    6.9436   -7.5490    0.0000 C   0  0
   16.8130  -11.0800    0.0000 N   0  0
   15.5773  -11.7984    0.0000 O   0  0
   11.0721   -5.4869    0.0000 C   0  0
    6.2322   -7.1429    0.0000 C   0  0
    6.2292   -6.3133    0.0000 C   0  0
    9.8005   -4.2450    0.0000 C   0  0
   10.4065   -4.0447    0.0000 O   0  0
    9.8040   -7.5388    0.0000 C   0  0
    5.5155   -7.5541    0.0000 O   0  0
   15.5722  -10.3744    0.0000 C   0  0
   17.2242  -11.7926    0.0000 C   0  0
   17.2190  -10.3603    0.0000 C   0  0
   10.6295   -7.5358    0.0000 C   0  0
   14.7549  -10.3774    0.0000 C   0  0
   18.0538  -11.7814    0.0000 C   0  0
   18.4732  -12.4981    0.0000 C   0  0
   13.1029   -8.9510    0.0000 C   0  0
   13.5141   -9.6677    0.0000 C   0  0
   14.3396   -9.6648    0.0000 C   0  0
   11.0449   -8.2525    0.0000 C   0  0
   11.8621   -8.2496    0.0000 C   0  0
   12.2815   -8.9539    0.0000 C   0  0
   19.2946  -12.4951    0.0000 C   0  0
   11.3035   -4.3964    0.0000 H   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  8  1  0
  7  4  1  0
  8  7  1  0
  9  3  1  0
 10  2  1  0
 11  1  1  0
 12 25  1  0
 13  5  2  0
 14  3  1  0
 15  6  2  0
 16 12  1  0
 17 12  2  0
 18 11  1  0
 19 15  1  0
 20 13  1  0
  3 21  1  1
 14 22  1  1
  7 23  1  6
 24 19  1  0
 25 29  1  0
 26 16  1  0
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 28 23  1  0
 29 34  1  0
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 31 30  1  0
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 33 32  1  0
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 35 28  1  0
 36 35  1  0
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 38 31  1  0
 14 39  1  6
 14 18  1  0
 10  9  1  0
  6  5  1  0
 19 20  2  0
  2 40  1  6
  4 41  1  1
  1 42  1  6
M  END

><pIC50 value against TTDS00250>
8.8153085691824

><pIC50 value against TTDS00242>
8.8153085691824

$$$$

          01230816052D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -1.1795  -13.7088    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1807  -14.5363    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4678  -14.9492    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4698  -13.2959    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.9654  -14.9431    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6807  -14.5278    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.3851  -13.2801    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.0516  -11.2608    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7660  -10.8571    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.4696  -12.0964    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7568  -12.5061    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0425  -12.0904    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5202  -12.0294    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9393  -12.7400    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1018  -11.3183    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2315  -11.6114    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9491  -12.0183    0.0000 C   0  0  0  0  0  0           0  0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
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 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  1  0     0  0
  9 11  1  0     0  0
 34 35  2  0     0  0
  7  8  2  0     0  0
 34 36  2  0     0  0
  2 17  1  0     0  0
 34 37  1  0     0  0
  5  4  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.3777859770337

><pIC50 value against TTDS00242>
8.91364016932525

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.0417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1125   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.7292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -4.4875    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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  4  5  1  0     0  0
  5  1  1  0     0  0
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  9  4  2  0     0  0
 10  8  3  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 28  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
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 23 15  2  0     0  0
 24 16  1  0     0  0
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 31 13  1  0     0  0
 32 13  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
 20  9  1  0     0  0
 23 17  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.09691001300806

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    1.2682   -0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2682    0.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9826    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6971   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5537   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5897    1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0187    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4476    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  6  0  0  0
  2  3  1  0  0  0  0
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  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
 11  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 31 30  1  0  0  0  0
 35 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.85387196432176

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    9.6760   -4.7783    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3874   -4.3656    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1022   -4.7749    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1023   -5.6009    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8879   -5.8562    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8878   -4.5197    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3722   -5.1930    0.0000 C   0  0  3  0  0  0           0  0  0
   13.1931   -5.1106    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5358   -4.3560    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0514   -3.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2242   -3.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3912   -2.9309    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3891   -6.0183    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6775   -5.6046    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0640   -6.1535    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3967   -6.9066    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2155   -6.8229    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7785   -5.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3635   -6.6158    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5383   -6.6086    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1233   -7.3207    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5332   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3624   -8.0380    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7737   -7.3253    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7415   -3.0949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5987   -7.3250    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  3  4  2  0     0  0
  7 18  1  0     0  0
  1 14  1  0     0  0
 18 19  1  0     0  0
 13  4  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
  7  8  1  0     0  0
 22 23  1  0     0  0
  8  9  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  9 10  1  0     0  0
 11 25  1  0     0  0
 10 11  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.2518119729938

><pIC50 value against TTDS00242>
6.85387196432176

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -0.5227   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -0.9031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -1.8856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.7106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -1.8856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    3.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 22 20  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 23 17  2  0  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
 15  6  2  0  0  0  0
 12  7  2  0  0  0  0
 16  5  2  0  0  0  0
 23 24  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
M  END

><pIC50 value against TTDS00250>
6.97469413473523

><pIC50 value against TTDS00242>
7.03151705144607

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.2250   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -9.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -10.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4750   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -8.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167   -7.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083  -10.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292  -11.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -9.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  3  2  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13 29  1  0     0  0
 14  6  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26  7  1  0     0  0
 27  8  1  0     0  0
 28 21  1  0     0  0
 29 31  1  0     0  0
 30 20  1  0     0  0
 31 28  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  4  1  0     0  0
 21 25  2  0     0  0
  7  9  1  0     0  0
 20 22  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7

><pIC50 value against TTDS00242>
7

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.7833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.6375    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.0458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3625   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  3  1  0     0  0
 12  7  2  0     0  0
 13 23  1  0     0  0
 14  4  1  0     0  0
 15 22  1  0     0  0
 16 21  2  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 26  2  0     0  0
 25 14  2  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
  5  6  1  0     0  0
  9  8  1  0     0  0
 10 24  1  0     0  0
 20 16  1  0     0  0
 27 17  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04575749056067

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

  SciTegic01311317052D

 38 43  0  0  1  0            999 V2000
   -0.8345  -10.2763    0.0000 C   0  0  2  0  0  0
   -1.5110   -9.8543    0.0000 C   0  0  1  0  0  0
   -1.6063   -9.0571    0.0000 C   0  0
   -0.0782  -10.0067    0.0000 C   0  0  1  0  0  0
   -1.0467   -8.4856    0.0000 C   0  0  1  0  0  0
    0.1816   -9.2475    0.0000 C   0  0
   -0.2515   -8.5725    0.0000 C   0  0  2  0  0  0
   -0.8439   -9.3250    0.0000 C   0  0
    0.2993   -7.7989    0.0000 H   0  0
   -1.3162   -7.7325    0.0000 O   0  0
    0.4932  -10.5708    0.0000 O   0  0
    0.9783   -9.1511    0.0000 C   0  0
   -2.9737  -10.6142    0.0000 N   0  0
   -3.6979  -10.2785    0.0000 C   0  0
   -3.6979  -11.1082    0.0000 C   0  0
   -2.9791  -11.5207    0.0000 C   0  0  1  0  0  0
   -2.9791   -9.8564    0.0000 C   0  0  1  0  0  0
   -3.7075  -11.9332    0.0000 C   0  0
   -2.2686   -9.4440    0.0000 C   0  0
   -2.2639  -11.9379    0.0000 H   0  0
   -2.9881   -9.0219    0.0000 O   0  0
   -2.2602  -10.2785    0.0000 C   0  0  1  0  0  0
   -2.2589  -11.1035    0.0000 C   0  0  2  0  0  0
   -1.5477  -11.5127    0.0000 C   0  0
   -0.8332  -11.1013    0.0000 C   0  0
   -2.9881  -12.3457    0.0000 C   0  0
   -1.9952   -9.0267    0.0000 H   0  0
   -3.9233  -10.6142    0.0000 C   0  0
   -4.3982   -9.7918    0.0000 C   0  0
   -3.7153   -8.6124    0.0000 C   0  0
   -3.7244   -7.7779    0.0000 O   0  0
   -4.4336   -9.0375    0.0000 C   0  0
   -0.7986   -7.1227    0.0000 C   0  0
   -1.0680   -6.3696    0.0000 O   0  0
   -0.0117   -7.2659    0.0000 C   0  0
    0.2904  -11.3477    0.0000 C   0  0
    0.8618  -11.9117    0.0000 O   0  0
   -0.4838  -11.5604    0.0000 C   0  0
 22 19  1  6
 13 18  1  0
 19 13  1  0
  7  9  1  1
 23 20  1  1
  3  5  1  0
 17 21  1  1
 22 23  1  0
  5 10  1  6
  2  3  1  0
  4 11  1  1
  4  6  1  0
 22  2  1  0
 23 24  1  0
 25 24  1  0
 25  1  1  0
 19 25  1  0
  6 12  2  0
 16 26  1  1
  1  2  1  0
  2 27  1  1
 14 15  1  0
 13 28  1  0
  5  7  1  0
 28 29  1  0
  6  7  1  0
 21 30  1  0
  1  4  1  0
 30 31  2  0
  1  8  1  6
 30 32  1  0
 14 17  1  0
 10 33  1  0
 15 16  1  0
 33 34  2  0
 16 23  1  0
 33 35  1  0
 22 17  1  0
 11 36  1  0
  8  7  1  0
 36 37  2  0
 16 18  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715442D 1   1.00000     0.00000     0

 38 44  0     1  0            999 V2000
   -2.5375    0.7333    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5333   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458    0.3375    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8458   -0.4542    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2208    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2125   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    0.5958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3792    0.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1792    0.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2708    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 27  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
  3 11  1  6     0  0
  4 12  1  6     0  0
 13 10  1  0     0  0
 14 17  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 11  2  0     0  0
 25 11  1  0     0  0
 26  9  1  0     0  0
 27 38  1  0     0  0
 28 31  1  0     0  0
 29 33  1  0     0  0
 30 26  2  0     0  0
 31 25  2  0     0  0
 32 24  1  0     0  0
 33 23  2  0     0  0
 34 22  1  0     0  0
 35 29  1  0     0  0
 36 26  1  0     0  0
 37 28  1  0     0  0
 38 35  1  0     0  0
  4  2  1  0     0  0
 18 30  1  0     0  0
 32 28  2  0     0  0
 34 29  2  0     0  0
 15 20  1  0     0  0
 14 19  1  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.39794000867204

><pIC50 value against TTDS00242>
9.22184874961636

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -3.7859  -16.8354    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0723  -16.4213    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3595  -16.8322    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3551  -17.6571    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708  -17.9078    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5777  -16.5733    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0881  -17.2392    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2696  -17.1522    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0654  -16.3963    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4205  -15.7265    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2450  -15.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0880  -14.9767    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0707  -18.0755    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7904  -17.6620    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4007  -18.2178    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0638  -18.9725    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2418  -18.8816    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6834  -17.8979    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0515  -18.5779    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7314  -15.1531    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1496  -14.4384    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4190  -15.6046    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0404  -14.7067    0.0000 F   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  6     0  0
 18 19  1  0     0  0
  1 14  2  0     0  0
 11 20  1  0     0  0
 13  4  2  0     0  0
 20 21  1  0     0  0
  3  2  2  0     0  0
 20 22  1  0     0  0
  2  1  1  0     0  0
 20 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30980391997149

><pIC50 value against TTDS00242>
6.61798295742513

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.7667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    1.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9125    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8083   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7  8  3  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  2  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
 13 11  1  0     0  0
  3  6  2  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
7.0087739243075

$$$$

          11280715132D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    6.1917   -3.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -2.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74472749489669

><pIC50 value against TTDS00242>
7.36957212497498

$$$$

          02060813472D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   12.4760  -16.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8575  -16.9217    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6845  -16.9563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1309  -16.2556    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9575  -16.2887    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4114  -16.9781    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4692  -15.6434    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2415  -14.8471    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1246  -17.7537    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2411  -15.9288    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2053  -16.7546    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9019  -17.1946    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6348  -16.8141    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6668  -15.9852    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9695  -15.5447    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3991  -15.6014    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9146  -15.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7379  -15.5186    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1767  -14.8258    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7893  -14.0974    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9628  -14.0701    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5318  -14.7676    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7050  -14.7358    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  6 11  1  0     0  0
 14 16  1  0     0  0
 10  7  1  0     0  0
  7  5  1  0     0  0
 17 18  1  0     0  0
  3  4  2  0     0  0
 18 19  2  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  4 18  1  0     0  0
 20 21  2  0     0  0
  6  9  2  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 17  1  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.55129368009492

><pIC50 value against TTDS00242>
6.09582563171584

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   -4.3028    0.7072    0.0000 C   0  0
   -4.3039   -0.1188    0.0000 C   0  0
   -3.5902   -0.5310    0.0000 C   0  0
   -3.5920    1.1193    0.0000 C   0  0
   -2.8778    0.7108    0.0000 C   0  0
   -2.8744   -0.1209    0.0000 C   0  0
   -2.1564   -0.5315    0.0000 O   0  0
   -1.4372   -0.1150    0.0000 C   0  0  2  0  0  0
   -0.9188    2.5207    0.0000 O   0  0
   -1.4398    0.7119    0.0000 C   0  0
   -2.1633    1.1320    0.0000 C   0  0
   -2.2912    1.9954    0.0000 C   0  0
   -1.7415    2.5818    0.0000 C   0  0
   -0.4271    1.8647    0.0000 C   0  0
   -0.6600    1.0302    0.0000 C   0  0
   -0.0545    0.4134    0.0000 C   0  0
    0.7841    0.6298    0.0000 C   0  0
    1.0139    1.4685    0.0000 C   0  0
    0.4068    2.0817    0.0000 C   0  0
    1.8552    1.6891    0.0000 O   0  0
   -0.7230   -0.5252    0.0000 C   0  0
   -0.7247   -1.3489    0.0000 C   0  0
   -0.0114   -1.7590    0.0000 C   0  0
    0.7020   -1.3456    0.0000 C   0  0
    0.6975   -0.5177    0.0000 C   0  0
   -0.0165   -0.1112    0.0000 C   0  0
    1.4168   -1.7548    0.0000 O   0  0
    2.1286   -1.3405    0.0000 C   0  0
    2.8434   -1.7497    0.0000 C   0  0
    3.5552   -1.3354    0.0000 N   0  0
   -5.0175   -0.5300    0.0000 F   0  0
    4.2620   -1.8103    0.0000 C   0  0
    5.0248   -1.5523    0.0000 C   0  0
    3.4959   -0.5122    0.0000 C   0  0
    4.1095    0.0345    0.0000 C   0  0
    4.9547   -0.1104    0.0000 C   0  0
    5.3337   -0.8031    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 30 32  1  0
 32 33  1  0
 30 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
7.50863830616573

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

  CDK    5/12/10,14:52

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4361    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083    2.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1417    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.92081875395237

><pIC50 value against TTDS00242>
8.18708664335714

$$$$

  SciTegic01311317052D

 30 33  0  0  0  0            999 V2000
    4.0376   -2.3524    0.0000 C   0  0
    4.0364   -3.1801    0.0000 C   0  0
    4.7501   -3.5954    0.0000 C   0  0
    4.7482   -1.9418    0.0000 C   0  0
    5.4670   -2.3484    0.0000 C   0  0
    5.4676   -3.1801    0.0000 C   0  0
    6.2591   -3.4398    0.0000 N   0  0
    6.7494   -2.7657    0.0000 C   0  0
    6.2582   -2.0923    0.0000 C   0  0
    7.5705   -2.7649    0.0000 C   0  0
    7.9807   -3.4815    0.0000 C   0  0
    8.8051   -3.4812    0.0000 C   0  0
    9.2203   -2.7652    0.0000 C   0  0
    8.8005   -2.0479    0.0000 C   0  0
    7.9775   -2.0516    0.0000 C   0  0
    6.4259   -1.2841    0.0000 C   0  0
    7.2099   -1.0273    0.0000 C   0  0
    7.8265   -1.5738    0.0000 O   0  0
    7.3772   -0.2194    0.0000 N   0  0
    8.1611    0.0420    0.0000 C   0  0
    8.3285    0.8499    0.0000 C   0  0
    8.7778   -0.5091    0.0000 C   0  0
    9.1125    1.1067    0.0000 C   0  0
    9.2844    1.9058    0.0000 C   0  0
   10.0593    2.1526    0.0000 C   0  0
   10.2268    2.9508    0.0000 C   0  0
    9.6175    3.4984    0.0000 C   0  0
    8.8381    3.2423    0.0000 C   0  0
    8.6743    2.4447    0.0000 C   0  0
    9.7856    4.3062    0.0000 O   0  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  5  4  2  0
  9 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  1  0
 10 11  2  0
 21 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  2  3  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  3  6  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  1  2  2  0
 27 30  1  0
M  END

><pIC50 value against TTDS00250>
7.10790539730952

><pIC50 value against TTDS00242>
9

$$$$

  SciTegic01311317052D

 26 30  0  0  1  0            999 V2000
    8.0055   -9.6425    0.0000 C   0  0
    8.0055  -10.4674    0.0000 C   0  0  2  0  0  0
    8.7146  -10.8778    0.0000 C   0  0  1  0  0  0
    8.7146   -9.2279    0.0000 C   0  0
    9.4278   -9.6425    0.0000 C   0  0  1  0  0  0
    9.4242  -10.4674    0.0000 C   0  0
   10.1342  -10.8828    0.0000 C   0  0
   10.8523  -10.4736    0.0000 C   0  0
   10.1413   -9.2329    0.0000 C   0  0  1  0  0  0
   10.8560   -9.6537    0.0000 C   0  0  2  0  0  0
   10.8735   -7.9985    0.0000 C   0  0
   11.5838   -8.4234    0.0000 C   0  0  1  0  0  0
   11.5743   -9.2499    0.0000 C   0  0  1  0  0  0
   12.3550   -9.5165    0.0000 C   0  0
   12.8518   -8.8557    0.0000 C   0  0
   12.3774   -8.1789    0.0000 C   0  0  2  0  0  0
   10.1341  -10.0571    0.0000 H   0  0
   11.5659  -10.0742    0.0000 H   0  0
    9.4202   -8.8176    0.0000 C   0  0
   10.8478   -8.8262    0.0000 H   0  0
   11.5787   -7.5909    0.0000 C   0  0
    7.2903  -10.8831    0.0000 O   0  0
   12.6434   -7.3998    0.0000 O   0  0
   10.1322   -8.4008    0.0000 C   0  0
    8.7065  -10.0315    0.0000 C   0  0
    8.7145  -11.7028    0.0000 H   0  0
 12 11  1  0
 11 24  1  0
 12 13  1  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  5  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  6  7  2  0
  9 17  1  6
  7  8  1  0
 13 18  1  6
  8 10  1  0
  5 19  1  1
  9 10  1  0
 10 20  1  1
  3  6  1  0
 12 21  1  1
  5  4  1  0
  2 22  1  6
  5  6  1  0
 16 23  1  1
  9 24  1  0
 10 13  1  0
  3 25  1  0
 19 25  1  0
  3 26  1  1
M  END

><pIC50 value against TTDS00250>
6.70333480973847

><pIC50 value against TTDS00242>
6.36151074304536

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 28  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12 18  1  0     0  0
 13 30  1  0     0  0
 14 11  1  0     0  0
 15 32  1  0     0  0
 16 24  2  0     0  0
 17 23  1  0     0  0
 18 25  2  0     0  0
 19 22  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 13  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 12  1  0     0  0
 28 21  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 10  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
  6  4  2  0     0  0
  8 29  1  0     0  0
 12 19  2  0     0  0
 11 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.25963731050576

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 12  2  0     0  0
 15 17  2  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
  3  5  1  0     0  0
  7 14  1  0     0  0
 15 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
8.22184874961636

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.6611  -11.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599  -12.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747  -12.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3729  -11.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888  -11.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931  -12.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814  -12.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3642  -12.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8744  -11.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1854  -12.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8348  -12.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4141  -11.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5912  -11.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4253  -12.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6020  -12.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451  -12.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1730  -10.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6598  -12.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 11 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
7.08618614761628

$$$$

          11280714502D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -0.4583   -2.5125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4958   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    2.2583    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5583   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16 28  1  0     0  0
 17  9  2  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 23  2  0     0  0
 21 13  2  0     0  0
 22 11  2  0     0  0
 23 12  1  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
 26 18  2  0     0  0
 27 21  1  0     0  0
 28 31  1  0     0  0
 29 20  1  0     0  0
 30 24  1  0     0  0
 31 27  1  0     0  0
 32 16  1  0     0  0
 33 16  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  9  6  1  0     0  0
  5  7  2  0     0  0
 20 17  1  0     0  0
 22 21  1  0     0  0
 24 26  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.65169513695184

><pIC50 value against TTDS00242>
6.76447155309245

$$$$

          11280715552D 1   1.00000     0.00000     0

 89 97  0     1  0            999 V2000
   -2.5208    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    1.0958    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3208   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000    0.5708    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -0.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9250    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4208   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5333   -0.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0750    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708    3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6500   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5375    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2625   -1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.4875    2.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9458    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3750   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.8167   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1875   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4750    3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8458    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
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 13  5  1  0     0  0
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 18 16  1  0     0  0
 19 11  1  0     0  0
 20 30  1  0     0  0
 21 16  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 11 25  1  1     0  0
 13 26  1  6     0  0
 27 12  2  0     0  0
 28 14  1  0     0  0
 29 44  2  0     0  0
 30 36  1  0     0  0
 31  4  2  0     0  0
 32  3  2  0     0  0
 33 12  1  0     0  0
 34  7  2  0     0  0
 35 17  1  0     0  0
 36 40  1  0     0  0
 37 50  2  0     0  0
 38 20  2  0     0  0
 39 25  2  0     0  0
 40 23  1  0     0  0
 41  8  1  0     0  0
 42  9  1  0     0  0
 43 27  1  0     0  0
 44 61  1  0     0  0
 45 60  2  0     0  0
 46 28  2  0     0  0
 47 28  1  0     0  0
 11 48  1  6     0  0
 49 33  2  0     0  0
 50 49  1  0     0  0
 51 22  1  0     0  0
 52 10  2  0     0  0
 53 80  1  0     0  0
 54 37  1  0     0  0
 55 58  1  0     0  0
 56 66  1  0     0  0
 57 49  1  0     0  0
 58 47  2  0     0  0
 59 46  1  0     0  0
 60 56  1  0     0  0
 61 56  2  0     0  0
 62 27  1  0     0  0
 17 63  1  0     0  0
 64 34  1  0     0  0
 65 54  1  0     0  0
 66 69  1  0     0  0
 67 25  1  0     0  0
 68 55  1  0     0  0
 69 76  1  0     0  0
 70 67  1  0     0  0
 71 24  1  0     0  0
 72 52  1  0     0  0
 73 77  1  0     0  0
 74 83  1  0     0  0
 75 72  2  0     0  0
 76 53  1  0     0  0
 77 65  1  0     0  0
 78 35  2  0     0  0
 79 35  1  0     0  0
 80 82  1  0     0  0
 81 53  1  0     0  0
 82 74  1  0     0  0
 83 84  1  0     0  0
 84 73  1  0     0  0
 85 64  1  0     0  0
 86 63  1  0     0  0
 87 78  1  0     0  0
 88 79  2  0     0  0
 89 88  1  0     0  0
  9  5  2  0     0  0
  3  7  1  0     0  0
 19 13  1  0     0  0
 75 34  1  0     0  0
 24 22  1  0     0  0
 43 57  2  0     0  0
 45 29  1  0     0  0
 59 55  2  0     0  0
 87 89  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   16.5757  -24.1357    0.0000 C   0  0
   16.5746  -24.9616    0.0000 C   0  0
   17.2882  -25.3738    0.0000 C   0  0
   17.2864  -23.7235    0.0000 C   0  0
   18.0007  -24.1320    0.0000 C   0  0
   18.0041  -24.9637    0.0000 C   0  0
   18.7221  -25.3743    0.0000 O   0  0
   19.4413  -24.9578    0.0000 C   0  0  1  0  0  0
   19.9597  -22.3221    0.0000 O   0  0
   19.4387  -24.1309    0.0000 C   0  0
   18.7152  -23.7109    0.0000 C   0  0
   18.5873  -22.8474    0.0000 C   0  0
   19.1370  -22.2610    0.0000 C   0  0
   20.4514  -22.9781    0.0000 C   0  0
   20.2184  -23.8126    0.0000 C   0  0
   20.8240  -24.4295    0.0000 C   0  0
   21.6626  -24.2131    0.0000 C   0  0
   21.8924  -23.3744    0.0000 C   0  0
   21.2853  -22.7611    0.0000 C   0  0
   22.7336  -23.1538    0.0000 O   0  0
   20.1554  -25.3681    0.0000 C   0  0
   20.1537  -26.1917    0.0000 C   0  0
   20.8671  -26.6018    0.0000 C   0  0
   21.5804  -26.1884    0.0000 C   0  0
   21.5759  -25.3605    0.0000 C   0  0
   20.8620  -24.9540    0.0000 C   0  0
   22.2953  -26.5977    0.0000 O   0  0
   23.0071  -26.1833    0.0000 C   0  0
   23.7218  -26.5927    0.0000 C   0  0
   24.4337  -26.1782    0.0000 N   0  0
   15.8609  -25.3729    0.0000 F   0  0
   25.1404  -26.6533    0.0000 C   0  0
   25.9033  -26.3951    0.0000 C   0  0
   24.3744  -25.3550    0.0000 C   0  0
   24.9880  -24.8083    0.0000 C   0  0
   25.8332  -24.9532    0.0000 C   0  0
   26.2122  -25.6459    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 30 32  1  0
 32 33  1  0
 30 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
7.18045606445813

><pIC50 value against TTDS00242>
8.48148606012211

$$$$

          11280715132D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    1.4292   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14  7  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 17 15  1  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88272870434424

><pIC50 value against TTDS00242>
7.69680394257951

$$$$

  SciTegic01161211212D

 37 42  0  0  0  0            999 V2000
   16.0616    0.9325    0.0000 C   0  0
   16.0605    0.1059    0.0000 C   0  0
   16.7746   -0.3066    0.0000 C   0  0
   16.7728    1.3448    0.0000 C   0  0
   17.4875    0.9361    0.0000 C   0  0
   17.4909    0.1038    0.0000 C   0  0
   18.2094   -0.3071    0.0000 O   0  0
   18.9290    0.1097    0.0000 C   0  0  2  0  0  0
   19.4477    2.7470    0.0000 O   0  0
   18.9264    0.9372    0.0000 C   0  0
   18.2025    1.3574    0.0000 C   0  0
   18.0745    2.2215    0.0000 C   0  0
   18.6245    2.8082    0.0000 C   0  0
   19.9397    2.0906    0.0000 C   0  0
   19.7067    1.2556    0.0000 C   0  0
   20.3126    0.6385    0.0000 C   0  0
   21.1517    0.8549    0.0000 C   0  0
   21.3817    1.6942    0.0000 C   0  0
   20.7742    2.3078    0.0000 C   0  0
   22.2234    1.9150    0.0000 O   0  0
   19.6436   -0.3008    0.0000 C   0  0
   19.6419   -1.1250    0.0000 C   0  0
   20.3557   -1.5354    0.0000 C   0  0
   21.0695   -1.1217    0.0000 C   0  0
   21.0650   -0.2932    0.0000 C   0  0
   20.3506    0.1135    0.0000 C   0  0
   21.7848   -1.5312    0.0000 O   0  0
   22.4971   -1.1166    0.0000 C   0  0
   23.2123   -1.5261    0.0000 C   0  0
   23.9245   -1.1115    0.0000 N   0  0
   15.3464   -0.3056    0.0000 O   0  0
   24.6741   -1.4470    0.0000 C   0  0
   25.2234   -0.8325    0.0000 C   0  0
   24.8088   -0.1202    0.0000 C   0  0
   24.0033   -0.2945    0.0000 C   0  0
   24.8461   -2.2529    0.0000 O   0  0
   23.3874    0.2532    0.0000 O   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
 30 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
  6  7  1  0
 32 36  2  0
 16 17  2  0
 35 37  2  0
M  END

><pIC50 value against TTDS00250>
7.73048705578208

><pIC50 value against TTDS00242>
8.20760831050175

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.5500    0.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5500    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8375   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2625    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10 24  1  0     0  0
 11  2  2  0     0  0
 12  7  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 22 15  2  0     0  0
 23 20  1  0     0  0
 24 28  1  0     0  0
 25 17  1  0     0  0
 26 19  1  0     0  0
 27  6  1  0     0  0
 28 23  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
  5 12  1  0     0  0
 13 17  1  0     0  0
 22 20  1  0     0  0
 19 32  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.22914798835786

><pIC50 value against TTDS00242>
7.43179827593301

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   -4.9226   -4.8961    0.0000 C   0  0
   -4.9238   -5.7222    0.0000 C   0  0
   -4.2100   -6.1344    0.0000 C   0  0
   -4.2118   -4.4841    0.0000 C   0  0
   -3.4977   -4.8925    0.0000 C   0  0
   -3.4942   -5.7243    0.0000 C   0  0
   -2.7763   -6.1349    0.0000 O   0  0
   -2.0570   -5.7184    0.0000 C   0  0  1  0  0  0
   -1.5386   -3.0827    0.0000 O   0  0
   -2.0596   -4.8914    0.0000 C   0  0
   -2.7831   -4.4714    0.0000 C   0  0
   -2.9110   -3.6079    0.0000 C   0  0
   -2.3613   -3.0216    0.0000 C   0  0
   -1.0469   -3.7387    0.0000 C   0  0
   -1.2798   -4.5731    0.0000 C   0  0
   -0.6743   -5.1899    0.0000 C   0  0
    0.1643   -4.9736    0.0000 C   0  0
    0.3942   -4.1349    0.0000 C   0  0
   -0.2131   -3.5217    0.0000 C   0  0
   -1.3428   -6.1286    0.0000 C   0  0
   -1.3446   -6.9523    0.0000 C   0  0
   -0.6312   -7.3624    0.0000 C   0  0
    0.0822   -6.9490    0.0000 C   0  0
    0.0777   -6.1210    0.0000 C   0  0
   -0.6363   -5.7146    0.0000 C   0  0
    0.7969   -7.3582    0.0000 O   0  0
    1.5087   -6.9439    0.0000 C   0  0
    2.2236   -7.3531    0.0000 C   0  0
    2.9354   -6.9388    0.0000 N   0  0
   -5.6373   -6.1334    0.0000 O   0  0
    3.6400   -7.4097    0.0000 C   0  0
    4.4028   -7.1515    0.0000 C   0  0
    2.8739   -6.1115    0.0000 C   0  0
    3.4874   -5.5648    0.0000 C   0  0
    4.3326   -5.7098    0.0000 C   0  0
    4.7117   -6.4024    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
  8 20  1  1
  4  1  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 14  9  1  0
 24 25  2  0
 25 20  1  0
 15 10  1  0
 23 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
  2 30  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00250>
6.85387196432176

><pIC50 value against TTDS00242>
7.07058107428571

$$$$

  SciTegic01161211242D

 37 41  0  0  0  0            999 V2000
    2.8402    5.5093    0.0000 C   0  0
    3.3880    4.1129    0.0000 C   0  0
    2.4525    2.9403    0.0000 C   0  0
    0.9713    3.1640    0.0000 C   0  0
    0.4215    4.5604    0.0000 C   0  0
    1.3569    5.7331    0.0000 C   0  0
    3.7737    6.6845    0.0000 O   0  0
    3.2236    8.0808    0.0000 C   0  0
    4.1571    9.2560    0.0000 C   0  0
    3.6070   10.6524    0.0000 N   0  0
    4.5383   11.8283    0.0000 C   0  0
    3.9857   13.2228    0.0000 C   0  0
    2.5017   13.4414    0.0000 C   0  0
    1.5703   12.2656    0.0000 C   0  0
    2.1230   10.8711    0.0000 C   0  0
    0.0000    2.0200    0.0000 C   0  0  1  0  0  0
   -1.6100    2.2500    0.0000 O   0  0
   -2.5700    1.0300    0.0000 C   0  0
   -1.9900   -0.3700    0.0000 C   0  0
   -2.9600   -1.5900    0.0000 C   0  0
   -4.4900   -1.3800    0.0000 C   0  0
   -5.0700    0.0300    0.0000 C   0  0
   -4.1100    1.2500    0.0000 C   0  0
   -0.4500   -0.5900    0.0000 C   0  0
    0.4500    0.5900    0.0000 C   0  0
    1.6100   -2.2500    0.0000 C   0  0
    0.0800   -2.0200    0.0000 C   0  0
    2.5700   -1.0300    0.0000 C   0  0
    1.9900    0.3700    0.0000 C   0  0
    2.9600    1.5900    0.0000 C   0  0
    4.4900    1.3800    0.0000 C   0  0
    5.0700    0.0000    0.0000 C   0  0
    4.1100   -1.2500    0.0000 C   0  0
   -4.5563    2.3639    0.0000 F   0  0
   -5.2243   -2.3291    0.0000 F   0  0
    6.2601   -0.1538    0.0000 O   0  0
    9.0584    5.4372    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  5  6  2  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 14 15  1  0
 16  4  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 23  1  0
 22 23  2  0
 19 24  1  0
 16 25  1  0
 24 25  2  0
 24 27  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 28 33  2  0
 32 33  1  0
 23 34  1  0
 21 35  1  0
 32 36  1  0
M  END

><pIC50 value against TTDS00250>
9.30102999566398

><pIC50 value against TTDS00242>
9.52287874528034

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1167    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1375   -0.3542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8500    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2958   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  2  3  1  1     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 10  2  0     0  0
  1 17  1  6     0  0
  7 18  1  6     0  0
 19 14  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 13  9  1  0     0  0
 12  4  1  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17392519729917

><pIC50 value against TTDS00242>
7.36653154442041

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    2.1417   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4292   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7167   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    2.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    3.3208    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 18  1  0     0  0
  5 16  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9 29  1  0     0  0
 10 19  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18  8  1  0     0  0
 19 24  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23  7  1  0     0  0
 24 17  2  0     0  0
 25 27  1  0     0  0
 26 20  1  0     0  0
 27 21  2  0     0  0
 28 25  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  3  4  1  0     0  0
 26 25  2  0     0  0
 23 22  2  0     0  0
  5 10  1  0     0  0
 13 14  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.65757731917779

><pIC50 value against TTDS00242>
8.03621217265444

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    2.9250   -0.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6417   -0.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9167   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -1.6500    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375   -2.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1125   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9250   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  2  6  1  6     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
 10  6  1  0     0  0
 11 24  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  7  2  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18  8  1  0     0  0
 19 21  2  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  3  4  1  0     0  0
 20 15  1  0     0  0
 13 14  2  0     0  0
 22 19  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.67778070526608

><pIC50 value against TTDS00242>
7.45593195564972

$$$$

          11280715132D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    5.4167   -3.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7042   -2.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 19  1  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 12 11  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17783192063198

><pIC50 value against TTDS00242>
8.17392519729917

$$$$

  SciTegic12111209592D

 34 38  0  0  0  0            999 V2000
    0.4000   -3.0375    0.0000 C   0  0
    0.8167   -2.4667    0.0000 C   0  0
    0.4042   -1.8875    0.0000 S   0  0
   -0.2708   -2.1042    0.0000 C   0  0
   -0.2750   -2.8125    0.0000 C   0  0
    0.3917   -3.7500    0.0000 C   0  0
    1.5292   -2.4667    0.0000 C   0  0
   -0.8875   -1.7417    0.0000 C   0  0
   -0.8875   -3.1667    0.0000 C   0  0
    1.0000   -4.1042    0.0000 C   0  0
    4.6667   -4.8625    0.0000 N   0  0
   -0.2333   -4.0917    0.0000 O   0  0
    1.8792   -1.8542    0.0000 C   0  0
    1.8667   -3.0792    0.0000 C   0  0
    0.9875   -4.8125    0.0000 C   0  0
    1.6167   -3.7542    0.0000 C   0  0
   -1.5000   -2.1000    0.0000 C   0  0
   -1.5000   -2.8125    0.0000 C   0  0
    2.9417   -2.4792    0.0000 C   0  0
    2.2167   -4.8292    0.0000 C   0  0
    2.5917   -1.8625    0.0000 C   0  0
    2.5792   -3.0917    0.0000 C   0  0
    2.2250   -4.1167    0.0000 C   0  0
    1.5917   -5.1750    0.0000 C   0  0
    2.8250   -5.1917    0.0000 O   0  0
    4.0500   -5.2042    0.0000 C   0  0
   -2.1125   -1.7417    0.0000 O   0  0
    3.6500   -2.4792    0.0000 O   0  0
    3.4417   -4.8417    0.0000 C   0  0
    5.2750   -5.2292    0.0000 C   0  0
    4.6750   -4.1542    0.0000 C   0  0
    5.2917   -3.8042    0.0000 C   0  0
    5.8917   -4.8792    0.0000 C   0  0
    5.9000   -4.1667    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  5  1  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  4  2  0
  9  5  2  0
 10  6  1  0
 11 26  1  0
 12  6  2  0
 13  7  2  0
 14  7  1  0
 15 10  1  0
 16 10  2  0
 17 18  2  0
 18  9  1  0
 19 22  1  0
 20 23  2  0
 21 13  1  0
 22 14  2  0
 23 16  1  0
 24 15  2  0
 25 20  1  0
 26 29  1  0
 27 17  1  0
 28 19  1  0
 29 25  1  0
 30 11  1  0
 31 11  1  0
 32 31  1  0
 33 30  1  0
 34 33  1  0
  3  4  1  0
 20 24  1  0
 17  8  1  0
 19 21  2  0
 34 32  1  0
M  END

><pIC50 value against TTDS00250>
9.69897000433602

><pIC50 value against TTDS00242>
10.5228787452803

$$$$

          11280715502D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   -0.6314  -25.8599    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6314  -26.6795    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0591  -26.6795    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3263  -27.0740    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7729  -27.0740    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1578  -25.6046    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3263  -25.4434    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0591  -25.8599    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1578  -26.9276    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6236  -26.2734    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3263  -27.9040    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7729  -27.9040    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0591  -28.3176    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6314  -25.0153    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7729  -26.2587    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4793  -26.6795    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4793  -28.3176    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1963  -27.9040    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.9101  -28.3164    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2033  -24.9139    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4889  -25.8447    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2215  -26.2223    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2607  -27.0456    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9149  -25.7767    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 23 16  1  0     0  0
 18 17  1  0     0  0
 18 23  1  0     0  0
 18 19  1  1     0  0
  2  1  1  0     0  0
  6 20  1  1     0  0
  1  6  1  0     0  0
 15 21  2  0     0  0
  1  7  1  0     0  0
 21 22  1  0     0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
 22 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.72584215073632

><pIC50 value against TTDS00242>
5.48985730059743

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 23  0     1  0            999 V2000
   10.2549  -18.1343    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9678  -17.7209    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6843  -18.1307    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6845  -18.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4717  -19.2139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9697  -19.3763    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2563  -18.9620    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6418  -19.5123    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9753  -20.2669    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7959  -20.1828    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4713  -17.8748    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9562  -18.5422    0.0000 C   0  0  1  0  0  0           0  0  0
   13.7747  -18.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1094  -17.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6194  -17.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8026  -17.1241    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9515  -16.2773    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3650  -19.2526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3141  -16.4578    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.1912  -19.2538    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
6.81815641205523

$$$$

          11280715262D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.5792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2750   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 10  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 16  2  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 19  2  0     0  0
 22 17  1  0     0  0
  5  7  2  0     0  0
 18 21  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.55284196865778

><pIC50 value against TTDS00242>
8.65757731917779

$$$$

          11280715072D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12 10  2  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  7  1  0     0  0
  3  5  1  0     0  0
 16 15  2  0     0  0
 11  8  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.32790214206428

><pIC50 value against TTDS00242>
6.85387196432176

$$$$

          11280716012D 1   1.00000     0.00000     0

 73 81  0     1  0            999 V2000
    0.4750   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    3.3583    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6792   -2.6375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.6875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6458    2.6708    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2500    2.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5667    2.6583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4750   -2.6375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0375    2.3083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6792   -3.3375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1333   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.6208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0208    3.7083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0750   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6458    3.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    1.6083    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2625    3.5625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7375   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4625    1.6208    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -1.5500    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6875    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9583   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    4.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4625    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792    4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6000    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0292   -3.9375    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.2583    0.9125    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6458    1.9708    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.0375    3.0333    0.0000 H   0  0  0  0  0  0           0  0  0
    0.5667    1.9458    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9375    3.7500    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2625    5.0250    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 28  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 27  1  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 24  1  0     0  0
 19  2  1  0     0  0
 20 12  2  0     0  0
 21 26  1  0     0  0
 22 21  1  0     0  0
 16 23  1  6     0  0
 24 13  1  0     0  0
 25  8  1  0     0  0
 26 60  1  0     0  0
 27 22  1  0     0  0
 28 40  1  0     0  0
 29  5  1  0     0  0
 30  4  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 23  3  0     0  0
  9 34  1  1     0  0
 35 29  1  0     0  0
 36 51  1  0     0  0
 37 54  1  0     0  0
 38 46  1  0     0  0
 39 32  1  0     0  0
 40 22  1  0     0  0
 41 38  1  0     0  0
 42 26  2  0     0  0
 43 37  2  0     0  0
 44 34  2  0     0  0
 45 34  1  0     0  0
 46 45  2  0     0  0
 47 44  1  0     0  0
 48 19  1  0     0  0
 49 36  2  0     0  0
 50 48  1  0     0  0
 51 30  1  0     0  0
 14 52  1  6     0  0
 18 53  1  6     0  0
 54 50  1  0     0  0
 16 55  1  1     0  0
  2 56  1  1     0  0
  3 57  1  1     0  0
  7 58  1  1     0  0
 59 37  1  0     0  0
 60 62  1  0     0  0
 61 21  1  0     0  0
 62 63  1  0     0  0
 63 41  1  0     0  0
 64 41  1  0     0  0
 48 65  1  6     0  0
  5 66  1  1     0  0
 11 67  1  6     0  0
 13 68  1  1     0  0
  6 69  1  6     0  0
 10 70  1  1     0  0
  8 71  1  6     0  0
 19 72  1  6     0  0
 48 73  1  1     0  0
 11  3  1  0     0  0
 12 35  1  0     0  0
 47 38  2  0     0  0
 16 39  1  0     0  0
 20 36  1  0     0  0
 13  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 31  1  1     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
8.20760831050175

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   14.1615   -5.7291    0.0000 C   0  0
   14.1604   -6.5541    0.0000 C   0  0
   14.8731   -6.9657    0.0000 C   0  0
   14.8713   -5.3175    0.0000 C   0  0
   15.5846   -5.7255    0.0000 C   0  0
   15.5880   -6.5561    0.0000 C   0  0
   16.3052   -6.9662    0.0000 O   0  0
   17.0235   -6.5502    0.0000 C   0  0  2  0  0  0
   17.5412   -3.9179    0.0000 O   0  0
   17.0209   -5.7244    0.0000 C   0  0
   16.2983   -5.3050    0.0000 C   0  0
   16.1705   -4.4425    0.0000 C   0  0
   16.7195   -3.8569    0.0000 C   0  0
   18.0322   -4.5731    0.0000 C   0  0
   17.7996   -5.4065    0.0000 C   0  0
   18.4043   -6.0226    0.0000 C   0  0
   19.2419   -5.8065    0.0000 C   0  0
   19.4714   -4.9688    0.0000 C   0  0
   18.8651   -4.3564    0.0000 C   0  0
   20.3116   -4.7485    0.0000 O   0  0
   17.7367   -6.9599    0.0000 C   0  0
   17.7350   -7.7827    0.0000 C   0  0
   18.4474   -8.1923    0.0000 C   0  0
   19.1598   -7.7793    0.0000 C   0  0
   19.1554   -6.9525    0.0000 C   0  0
   18.4423   -6.5465    0.0000 C   0  0
   19.8738   -8.1881    0.0000 O   0  0
   20.5847   -7.7742    0.0000 C   0  0
   21.2985   -8.1830    0.0000 C   0  0
   22.0095   -7.7692    0.0000 N   0  0
   22.7233   -8.1779    0.0000 C   0  0
   22.0066   -6.9466    0.0000 C   0  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 30 32  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
7.88605664769316

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
  8  6  2  0     0  0
  5  4  1  0     0  0
  9 11  2  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.02227639471115

><pIC50 value against TTDS00242>
8.02227639471115

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.9625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.9750    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.1042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  7  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  3  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  3  1  0     0  0
 13 11  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
  9  3  2  0     0  0
 12 13  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
6.88272870434424

$$$$

          11280715532D 1   1.00000     0.00000     0

 19 22  0     0  0            999 V2000
    4.1297   -5.8336    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8425   -5.4202    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5590   -5.8299    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5593   -6.6576    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3465   -6.9131    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8443   -7.0756    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1311   -6.6612    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5165   -7.2116    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8501   -7.9661    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6706   -7.8820    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3460   -5.5740    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8309   -6.2414    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6495   -6.1543    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9841   -5.4005    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4941   -4.7330    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6773   -4.8233    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8263   -3.9764    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2398   -6.9519    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1888   -4.1570    0.0000 C   0  0  0  0  0  0           0  0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.16115090926274

><pIC50 value against TTDS00242>
5.35556141053216

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   12.7114  -14.5114    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7101  -15.3377    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4220  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4200  -14.0992    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1370  -14.5073    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1375  -15.3330    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9230  -15.5877    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9222  -14.2518    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4068  -14.9250    0.0000 C   0  0  3  0  0  0           0  0  0
   16.2277  -14.8424    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5703  -14.0876    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0856  -13.4143    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2584  -13.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4248  -12.6636    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9962  -15.7485    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8110  -15.6325    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7762  -12.8280    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3975  -16.3359    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8010  -17.0430    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6167  -17.0472    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0273  -16.3384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6214  -15.6342    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  2  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
6.31785492362617

$$$$

          11280715332D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.0125   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0167   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8125   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2917   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 15  2  0     0  0
  9  3  1  0     0  0
 10 17  2  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 32  1  0     0  0
 15 18  1  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 36  1  0     0  0
 19 23  2  0     0  0
 20 18  2  0     0  0
 21 35  1  0     0  0
 22 26  2  0     0  0
 23 27  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 16  1  0     0  0
 29 19  1  0     0  0
 30  9  1  0     0  0
 31 30  1  0     0  0
 32 25  1  0     0  0
 33 24  1  0     0  0
 34  9  1  0     0  0
 35 28  1  0     0  0
 36 31  1  0     0  0
  6  4  2  0     0  0
 14 33  1  0     0  0
 10  8  1  0     0  0
 19 22  1  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
6.2518119729938

$$$$

          11280715432D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.5750   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5125   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458    1.3625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6875    4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250    3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542    4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1083    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 24  2  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21  6  2  0     0  0
 22 10  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 11  2  0     0  0
 28 11  1  0     0  0
 29 30  1  0     0  0
 30 13  2  0     0  0
 31 22  1  0     0  0
 32 34  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 29  1  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 38 10  1  0     0  0
 39 38  2  0     0  0
 40 39  1  0     0  0
  4  3  1  0     0  0
 15 23  1  0     0  0
 29 12  2  0     0  0
 32 33  2  0     0  0
  8 16  1  0     0  0
 40 31  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.70399333068633

><pIC50 value against TTDS00242>
8.85698519974591

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.9417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5083    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 21  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
 12  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.82390874094432

><pIC50 value against TTDS00242>
6.23657200643706

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  4  8  1  1     0  0
  5  9  1  1     0  0
 10 27  1  0     0  0
 11 13  2  0     0  0
 12  6  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18 21  2  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 16  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 19  1  0     0  0
 27 29  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  5  2  1  0     0  0
 11  7  1  0     0  0
 18 20  1  0     0  0
 22 19  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.26760624017703

><pIC50 value against TTDS00242>
8.92081875395237

$$$$

          11280715422D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    0.5917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.5542    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0833    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    2.6458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0208    1.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6583   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10 15  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 24  2  0     0  0
 16  7  2  0     0  0
 17  4  2  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22  8  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 11  2  0     0  0
 28 11  1  0     0  0
 29 30  1  0     0  0
 30 13  2  0     0  0
 31 34  1  0     0  0
 32  7  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 16  1  0     0  0
 36 29  1  0     0  0
 37 31  1  0     0  0
 38 16  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
  5  3  1  0     0  0
 15 23  1  0     0  0
 29 12  2  0     0  0
 31 33  2  0     0  0
  9 18  1  0     0  0
 40 38  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.10127481841051

><pIC50 value against TTDS00242>
8.51570016065321

$$$$

          11280714532D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.1042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20  9  2  0     0  0
 21  2  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 16 12  2  0     0  0
 18 14  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.15490195998574

><pIC50 value against TTDS00242>
7.15490195998574

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.0990  -15.2179    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0978  -16.0441    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8095  -16.4563    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8075  -14.8058    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5245  -15.2140    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5251  -16.0395    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3104  -16.2942    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3095  -14.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7941  -15.6315    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6148  -15.5489    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9574  -14.7942    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4728  -14.1210    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6457  -14.2026    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8118  -13.3705    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6160  -16.4548    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1982  -16.3390    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1636  -13.5348    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7832  -17.0503    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1918  -17.7654    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9597  -17.0466    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.69897000433602

><pIC50 value against TTDS00242>
6.70996538863748

$$$$

          11280715522D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    4.6361  -12.4674    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1214  -11.8262    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3029  -11.0195    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0467  -10.6621    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7905  -11.0195    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9720  -11.8262    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4574  -12.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7184   -9.7859    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7195  -10.6097    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0078  -11.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0096   -9.3751    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2974   -9.7824    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2940  -10.6118    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5779  -11.0213    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8607  -10.6059    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5848   -9.3624    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8622   -9.7759    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8703   -8.1139    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5919   -8.5323    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1477   -8.5274    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1477   -9.3568    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5694   -9.7699    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2871   -9.3545    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2831   -8.5218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5654   -8.1126    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9924   -8.1075    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1487  -11.0154    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1508  -11.8364    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5603  -12.2459    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2720  -11.8340    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2680  -11.0084    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5563  -10.6026    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9845  -12.2426    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6946  -11.8299    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4072  -12.2385    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4312  -11.0198    0.0000 O   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  2  3  1  0     0  0
 16 19  1  0     0  0
 17 21  1  0     0  0
 20 18  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 10 13  2  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 12 11  2  0     0  0
 22 23  2  0     0  0
 11  8  1  0     0  0
 23 24  1  0     0  0
 12 13  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  4  5  1  0     0  0
 24 26  1  0     0  0
  5  6  1  0     0  0
 15 27  1  0     0  0
  6  7  1  0     0  0
 27 28  2  0     0  0
  1  7  1  0     0  0
 28 29  1  0     0  0
 12 16  1  0     0  0
 29 30  2  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 17  1  0     0  0
 30 33  1  0     0  0
 16 17  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35  2  1  0     0  0
  1  2  1  0     0  0
  9 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
7.88605664769316

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -4.7106  -10.7786    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7118  -11.6046    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9980  -12.0168    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9998  -10.3664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2856  -10.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2867  -11.6020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750  -12.0144    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8574  -11.6041    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5726  -10.3600    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8572  -10.7784    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1395  -10.3680    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1359   -9.5395    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8560   -9.1232    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -9.5359    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1450  -12.0175    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4253  -12.0159    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4215   -9.1295    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9964  -12.8405    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7089  -13.2538    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4280  -10.7828    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 11 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.10790539730952

><pIC50 value against TTDS00242>
6.64016451766011

$$$$

  CDK    9/16/09,9:51

 21 21  0  0  0  0  0  0  0  0999 V2000
    9.5214  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340  -21.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674  -21.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3799  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674  -22.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921  -20.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047  -19.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214  -20.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047  -21.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755  -21.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461  -21.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047  -18.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921  -18.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755  -18.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629  -18.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755  -19.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337  -20.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461  -22.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  1 11  2  0  0  0  0 
  4  6  1  0  0  0  0 
 10 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
 16 17  1  0  0  0  0 
  9  1  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 19  1  0  0  0  0 
  8 15  1  0  0  0  0 
  7 10  2  0  0  0  0 
 14 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.55284196865778

><pIC50 value against TTDS00242>
5.55284196865778

$$$$

  SciTegic07091215302D

 19 20  0  0  0  0            999 V2000
   -1.3858    0.5539    0.0000 C   0  0
   -2.1003    0.1414    0.0000 C   0  0
   -2.1003   -0.6836    0.0000 C   0  0
   -1.3858   -1.0961    0.0000 C   0  0
   -0.6713   -0.6836    0.0000 N   0  0
   -0.6713    0.1414    0.0000 C   0  0
   -2.8147   -1.0961    0.0000 O   0  0
    0.0432    0.5539    0.0000 C   0  0  1  0  0  0
    0.0432    1.3789    0.0000 C   0  0
    0.7577    0.1414    0.0000 C   0  0  2  0  0  0
    1.4721    0.5539    0.0000 C   0  0
    0.7577   -0.6836    0.0000 C   0  0
    2.1866    0.1413    0.0000 C   0  0
    2.9011    0.5538    0.0000 C   0  0
    2.9011    1.3789    0.0000 C   0  0
    2.1866    1.7914    0.0000 C   0  0
    1.4721    1.3789    0.0000 C   0  0
    3.6155    1.7914    0.0000 O   0  0
    0.7577    1.7914    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 10 12  1  6
 11 13  1  0
 11 17  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
  9 19  1  0
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
9.95860731484177

$$$$

  SciTegic01161211242D

 35 38  0  0  0  0            999 V2000
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2907    2.9981    0.0000 O   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    5.2330    9.7252    0.0000 N   0  0
   -3.9086    1.5029    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -5.2125    0.7617    0.0000 C   0  0
   -3.8985    3.0029    0.0000 C   0  0
    0.0114    3.7445    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -6.4965    3.0203    0.0000 C   0  0
    2.6174    5.2309    0.0000 C   0  0
   -5.1925    3.7616    0.0000 C   0  0
   -6.5065    1.5203    0.0000 C   0  0
   -7.5317    3.6272    0.0000 F   0  0
    6.3926    5.6380    0.0000 Cl  0  0
    0.0193    5.2445    0.0000 C   0  0
    1.3066    2.9877    0.0000 C   0  0
    2.6095    3.7310    0.0000 C   0  0
    1.3222    5.9877    0.0000 C   0  0
    3.9195    5.9773    0.0000 O   0  0
    5.2273    8.2244    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
    3.9252    7.4781    0.0000 C   0  0
    6.5333   10.4730    0.0000 C   0  0
    3.9352   10.4776    0.0000 C   0  0
    3.9378   11.9776    0.0000 C   0  0
    6.5359   11.9730    0.0000 C   0  0
    5.2382   12.7253    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  2  6  1  0
  3  7  2  0
  2  9  1  0
  4 10  1  0
  6 10  2  0
  4 11  2  0
  9 12  2  0
  9 13  1  0
  5 14  1  0
 11 15  1  0
  7 16  1  0
 15 16  2  0
 13 19  2  0
 17 19  1  0
 12 20  1  0
 17 20  2  0
 17 21  1  0
 14 23  2  0
 14 24  1  0
 18 25  1  0
 24 25  2  0
 18 26  2  0
 23 26  1  0
 18 27  1  0
  8 28  1  0
 15 29  1  0
 27 30  1  0
 28 30  1  0
  8 31  1  0
  8 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
9.46852108295774

><pIC50 value against TTDS00242>
9.46852108295774

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.7625   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7583   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -1.3750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0458   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  5  2  0     0  0
  9 26  1  0     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 13  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 19  1  0     0  0
 26 30  1  0     0  0
 27 15  1  0     0  0
 28 18  1  0     0  0
 29  7  2  0     0  0
 30 25  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
  4  2  1  0     0  0
 20 12  1  0     0  0
 33 18  1  0     0  0
 22 19  1  0     0  0
 24 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.96257350205938

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280715332D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    0.8792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7125    1.3708    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5792    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11 20  1  0     0  0
 12  6  2  0     0  0
 13 18  1  0     0  0
 14  7  1  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  7  2  0     0  0
 18  8  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 26  2  0     0  0
 26 12  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  3  1  0     0  0
 19 11  2  0     0  0
 25 10  1  0     0  0
 29 27  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
7.52287874528034

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    1.7917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8250    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14  7  1  0     0  0
 15  3  2  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 10  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
  9  7  2  0     0  0
  6  8  1  0     0  0
 19 17  1  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.35654732351381

><pIC50 value against TTDS00242>
7.16749108729376

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   11.5124  -19.5256    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5112  -20.3524    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2257  -20.7651    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2239  -19.1131    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9387  -19.5219    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9376  -20.3499    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6501  -20.7627    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3684  -20.3519    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6525  -19.1067    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3686  -19.5253    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0870  -19.1146    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0906  -18.2854    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3698  -17.8686    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6543  -18.2817    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7969  -20.7642    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8057  -17.8749    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2273  -21.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3621  -21.1746    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6449  -21.5814    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6387  -22.4059    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9340  -21.1637    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9406  -17.8687    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
 14 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.30980391997149

><pIC50 value against TTDS00242>
6.20273245916928

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    4.0542    0.4625    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1958    0.8000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1833   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    0.4000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4958   -0.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8708    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.3625    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5583    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9125    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  5  1  0     0  0
  5 15  1  6     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  6  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
  4 14  1  6     0  0
 15 20  1  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19 14  2  0     0  0
 20 30  2  0     0  0
 21 29  1  0     0  0
 22 14  1  0     0  0
 23 11  1  0     0  0
 24 28  1  0     0  0
 25 31  1  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28 22  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 35  1  0     0  0
 32 10  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 32  1  0     0  0
 17 10  1  0     0  0
 15 21  2  0     0  0
  7  6  1  0     0  0
 27 24  2  0     0  0
 26 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.60730304674033

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          02060813472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    6.2815   -5.8680    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2804   -6.6954    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9952   -7.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7117   -6.6950    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7089   -5.8643    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9934   -5.4552    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9909   -4.6301    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9969   -7.9312    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9950   -9.5808    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7121   -9.1640    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7091   -8.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2801   -9.1673    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2765   -8.3450    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4932   -8.0944    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0130   -8.7616    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4992   -9.4246    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9959  -10.4057    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7109  -10.8176    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7117  -11.6425    0.0000 O   0  0  0  0  0  0           0  0  0
 12  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  3  8  1  0     0  0
 12 13  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
  8 13  2  0     0  0
  9 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
6.80966830182971

$$$$

          11280715072D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    2.5042   -1.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
  9  7  2  0     0  0
  5  4  1  0     0  0
  8 11  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74472749489669

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.8917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4083    0.1958    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4083   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8  6  2  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11 17  1  0     0  0
 12 10  2  0     0  0
 13  4  2  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  3  1  0     0  0
 17 15  2  0     0  0
 18 16  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 12  1  0     0  0
 14  5  2  0     0  0
 12  9  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
7.13667713987954

$$$$

          11280715172D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21  9  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 15 14  2  0     0  0
  4 10  1  0     0  0
 11 12  1  0     0  0
 28 22  1  0     0  0
 26 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.82973828460504

><pIC50 value against TTDS00242>
5.82973828460504

$$$$

          11280714452D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    7.0167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6042   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -6.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8542   -6.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -3.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6417   -3.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8917   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0667   -6.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 24  1  0     0  0
  4 25  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  6  2  0     0  0
 11  3  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15 19  2  0     0  0
 16 20  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21  2  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 27  1  0     0  0
 25 26  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 11  1  0     0  0
 29 12  1  0     0  0
 30 13  1  0     0  0
 31 14  1  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 13  1  0     0  0
 35 14  1  0     0  0
 36 21  1  0     0  0
 37 21  1  0     0  0
 15 18  1  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.50863830616573

><pIC50 value against TTDS00242>
5.50863830616573

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    7.3750   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -8.8750    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  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 28  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.45593195564972

><pIC50 value against TTDS00242>
5.45593195564972

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.1875   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -6.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0625   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.82390874094432

><pIC50 value against TTDS00242>
5.82390874094432

$$$$

          11280714462D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    7.3667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -9.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -9.7000    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  3  1  0     0  0
  9 19  1  0     0  0
 10 13  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 24  1  0     0  0
 12 10  2  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.32790214206428

><pIC50 value against TTDS00242>
5.32790214206428

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.6348    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6335    0.7245    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3448    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3429    1.9619    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0592    1.5541    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0598    0.7291    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8446    0.4746    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8437    1.8094    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3280    1.1368    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1482    1.2193    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4904    1.9735    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0062    2.6462    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1796    2.5648    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3450    3.3962    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9202    0.3140    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7318    0.4298    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6979    3.2320    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3171   -0.2810    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7253   -0.9957    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3107   -1.7066    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.27572413039921

><pIC50 value against TTDS00242>
6.94309514866353

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    1.5250   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -0.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750    1.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2250   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208    1.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7583    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0458    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1875    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8958    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8958    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11 26  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  2  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23  5  1  0     0  0
 24 13  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 23  2  0     0  0
 32 13  2  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
 12 15  2  0     0  0
  4  5  2  0     0  0
 14 18  1  0     0  0
 22 20  2  0     0  0
 32 31  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
8.11350927482752

$$$$

  CDK    5/12/10,14:52

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6402  -13.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391  -14.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539  -14.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703  -14.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675  -13.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521  -12.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804  -12.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964  -13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093  -12.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237  -13.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362  -12.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335  -12.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125  -11.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030  -12.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3459  -11.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243  -14.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083  -13.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042  -14.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
7.79048498545737

$$$$

          11280715532D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -5.5703  -10.2414    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5716  -11.0670    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8604  -11.4788    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8623   -9.8296    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1460  -10.2374    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1455  -11.0624    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3607  -11.3168    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3616   -9.9820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8773  -10.6546    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0572  -10.5721    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7150   -9.8179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1992   -9.1453    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0257   -9.2268    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8604   -8.3953    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2849  -11.4774    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4735  -11.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5074   -8.5596    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.20065945054642

><pIC50 value against TTDS00242>
5.92445303860747

$$$$

          11280715282D 1   1.00000     0.00000     0

 21 24  0     1  0            999 V2000
   11.7792    0.8375    0.0000 C   0  0  2  0  0  0           0  0  0
   11.0542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792    0.0083    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5792    1.0875    0.0000 C   0  0  1  0  0  0           0  0  0
   10.3292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8417    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7667   -0.8167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
  1 18  1  1     0  0
 12 19  1  6     0  0
 20 16  1  0     0  0
  3 21  1  6     0  0
 15 10  1  0     0  0
  4  2  2  0     0  0
 13  7  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
8.09691001300806

$$$$

  SciTegic02011310442D

 31 35  0  0  0  0            999 V2000
   17.5228  -28.1931    0.0000 C   0  0
   17.5217  -29.0126    0.0000 C   0  0
   18.9365  -28.1895    0.0000 C   0  0
   18.2279  -27.7842    0.0000 C   0  0
   18.9394  -29.0121    0.0000 C   0  0
   18.2289  -29.4194    0.0000 C   0  0
   18.9355  -30.6472    0.0000 C   0  0
   18.2313  -30.2341    0.0000 C   0  0
   17.5235  -30.6374    0.0000 C   0  0
   17.5187  -31.4536    0.0000 C   0  0
   18.2276  -31.8649    0.0000 C   0  0
   18.9326  -31.4593    0.0000 C   0  0
   19.6448  -29.4192    0.0000 C   0  0
   19.6500  -30.2362    0.0000 C   0  0
   20.3562  -30.6379    0.0000 C   0  0
   20.3457  -29.0040    0.0000 C   0  0
   18.2255  -26.9670    0.0000 O   0  0
   18.9320  -26.5563    0.0000 C   0  0
   16.8150  -27.7846    0.0000 O   0  0
   16.8148  -26.9674    0.0000 C   0  0
   16.8094  -31.8594    0.0000 O   0  0
   16.1033  -31.4480    0.0000 C   0  0
   21.0489  -28.5893    0.0000 H   0  0
   21.0526  -29.4062    0.0000 C   0  0  2  0  0  0
   21.0609  -30.2312    0.0000 N   0  0
   21.7755  -30.6343    0.0000 C   0  0
   22.4865  -30.2169    0.0000 C   0  0
   22.4782  -29.3919    0.0000 C   0  0  1  0  0  0
   21.7590  -28.9842    0.0000 C   0  0
   23.1822  -28.9769    0.0000 O   0  0
   23.8936  -29.3791    0.0000 C   0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  1  0
  6  8  2  0
  7 14  2  0
 13  5  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 15 25  1  0
 24 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 24 23  1  6
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 30 31  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715502D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   -0.7903   -9.7470    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7903  -10.5673    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2193  -10.5673    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4860  -10.9622    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9338  -10.9622    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0004   -9.4914    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4860   -9.3300    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2193   -9.7470    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0004  -10.8156    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4658  -10.1608    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4860  -11.7930    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9338  -11.7930    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2193  -12.2069    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7903   -8.9015    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9338  -10.1461    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6410  -10.5673    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6410  -12.2069    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3586  -10.9622    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3586  -11.7930    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.0730  -12.2057    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0452   -8.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6505   -9.7317    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3838  -10.1097    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0778   -9.6637    0.0000 C   0  0  0  0  0  0           0  0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
 22 23  1  0     0  0
  1 14  1  1     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.59859945921846

><pIC50 value against TTDS00242>
6.14327110961712

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   16.3718  -18.8866    0.0000 C   0  0
   16.3706  -19.7116    0.0000 C   0  0
   17.0834  -20.1233    0.0000 C   0  0
   17.0816  -18.4751    0.0000 C   0  0
   17.7948  -18.8830    0.0000 C   0  0
   17.7983  -19.7137    0.0000 C   0  0
   18.5153  -20.1238    0.0000 O   0  0
   19.2336  -19.7078    0.0000 C   0  0  2  0  0  0
   19.7514  -17.0755    0.0000 O   0  0
   19.2310  -18.8820    0.0000 C   0  0
   18.5085  -18.4625    0.0000 C   0  0
   18.3808  -17.6001    0.0000 C   0  0
   18.9298  -17.0145    0.0000 C   0  0
   20.2425  -17.7307    0.0000 C   0  0
   20.0099  -18.5641    0.0000 C   0  0
   20.6146  -19.1801    0.0000 C   0  0
   21.4522  -18.9640    0.0000 C   0  0
   21.6817  -18.1263    0.0000 C   0  0
   21.0753  -17.5139    0.0000 C   0  0
   22.5219  -17.9060    0.0000 O   0  0
   19.9470  -20.1176    0.0000 C   0  0
   19.9452  -20.9402    0.0000 C   0  0
   20.6577  -21.3498    0.0000 C   0  0
   21.3701  -20.9369    0.0000 C   0  0
   21.3656  -20.1100    0.0000 C   0  0
   20.6526  -19.7041    0.0000 C   0  0
   22.0839  -21.3456    0.0000 O   0  0
   22.7949  -20.9318    0.0000 C   0  0
   23.5088  -21.3405    0.0000 C   0  0
   24.2197  -20.9267    0.0000 N   0  0
   15.6579  -20.1223    0.0000 O   0  0
   24.9318  -21.3401    0.0000 C   0  0
   25.6407  -20.9298    0.0000 C   0  0
   25.6420  -20.1069    0.0000 O   0  0
   24.9283  -19.6959    0.0000 C   0  0
   24.2132  -20.1079    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
 30 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 30 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
8

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.9171   -2.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -3.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -4.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -3.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -3.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -5.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -5.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
  3 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.02227639471115

><pIC50 value against TTDS00242>
5.01682492796219

$$$$

  Mrv0541 04051115152D          

 37 41  0  0  0  0            999 V2000
   -2.0909   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -3.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -0.2315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -0.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    3.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 14  1  1  0  0  0  0
 18  1  2  0  0  0  0
 14  2  1  0  0  0  0
 19  2  2  0  0  0  0
  6  3  2  0  0  0  0
 15  3  1  0  0  0  0
 19  3  1  0  0  0  0
 15  4  2  0  0  0  0
 20  4  1  0  0  0  0
  5  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 16  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 29 25  2  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.87942606879415

><pIC50 value against TTDS00242>
9.32790214206428

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.6833    1.8833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6833    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    1.4708    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9708    0.6458    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3958    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1792    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042    3.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8 13  1  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19 23  2  0     0  0
 20 12  1  0     0  0
 21 25  2  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 25 17  1  0     0  0
 26 16  2  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 20 31  1  6     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  2  4  1  0     0  0
 22 11  1  0     0  0
 21 26  1  0     0  0
 19 24  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.88605664769316

><pIC50 value against TTDS00242>
9.09691001300806

$$$$

          11280715052D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    5.1000   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3917   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 16  1  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
  3  4  1  0     0  0
 15 14  2  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.52287874528034

><pIC50 value against TTDS00242>
9.50863830616573

$$$$

  SciTegic10041218052D

 25 28  0  0  1  0            999 V2000
    9.7824   -5.0593    0.0000 C   0  0  2  0  0  0
    7.6513   -6.3131    0.0000 C   0  0
    9.7873   -5.8822    0.0000 C   0  0  2  0  0  0
    8.3574   -5.8855    0.0000 C   0  0  2  0  0  0
    9.0728   -6.3016    0.0000 C   0  0  1  0  0  0
    6.9319   -5.9096    0.0000 C   0  0
    7.6562   -7.1361    0.0000 C   0  0
    6.2257   -6.3289    0.0000 C   0  0
    9.0671   -4.6514    0.0000 C   0  0
    8.3484   -5.0626    0.0000 C   0  0
    6.2349   -7.1560    0.0000 C   0  0
    6.9501   -7.5596    0.0000 C   0  0
    9.0819   -7.1246    0.0000 C   0  0
   10.5674   -6.1355    0.0000 C   0  0
   10.5652   -4.8012    0.0000 C   0  0  2  0  0  0
    8.3757   -7.5439    0.0000 C   0  0
   11.0464   -5.4693    0.0000 C   0  0
    5.5204   -7.5754    0.0000 O   0  0
    9.9856   -4.2589    0.0000 C   0  0
   10.7683   -4.0009    0.0000 O   0  0
    5.5105   -5.9294    0.0000 C   0  0
    5.5014   -5.1065    0.0000 O   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  4  1  0
  3  1  1  0
  4 10  1  0
  5  3  1  0
  6  2  2  0
  7  2  1  0
  8  6  1  0
  9  1  1  0
 10  9  1  0
 11 12  1  0
 12  7  2  0
 13  5  1  0
 14  3  1  0
 15  1  1  0
 16 13  1  0
 17 15  1  0
 18 11  1  0
  1 19  1  1
 15 20  1  1
 21  8  1  0
 22 21  1  0
 17 14  1  0
  4  5  1  0
 16  7  1  0
 11  8  2  0
  4 23  1  6
  5 24  1  1
  3 25  1  6
M  END

><pIC50 value against TTDS00250>
8.5543957967264

><pIC50 value against TTDS00242>
8.5543957967264

$$$$

  SciTegic01161211242D

 35 38  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -5.7486   -7.6082    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    8.2762   -0.2625    0.0000 F   0  0
   16.4867   -1.5700    0.0000 Cl  0  0
   -1.8093   -7.1045    0.0000 O   0  0
   -4.2796   -7.9153    0.0000 C   0  0
   -3.3560    1.3452    0.0000 O   0  0
   -3.2783   -6.7973    0.0000 C   0  0
   -6.7510   -8.7241    0.0000 C   0  0
   -6.2141   -6.1821    0.0000 C   0  0
   -7.6817   -5.8722    0.0000 C   0  0
   -8.2186   -8.4141    0.0000 C   0  0
   -8.6840   -6.9882    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  2  0
 10 16  1  0
  8 17  1  0
  9 18  1  0
 17 18  2  0
 14 21  1  0
 19 21  2  0
 13 22  2  0
 19 22  1  0
 15 23  1  0
 20 23  2  0
 16 24  2  0
 20 24  1  0
 19 25  1  0
 20 27  1  0
 11 28  1  0
 17 29  1  0
 27 30  1  0
 28 30  1  0
 11 31  1  0
 11 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
8.63827216398241

$$$$

          11280715332D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.1292   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4042   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 25  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23 15  2  0     0  0
 24 22  2  0     0  0
 25 30  1  0     0  0
 26 17  1  0     0  0
 27 19  1  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 31  1  0     0  0
 31 24  1  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
  4  3  1  0     0  0
 17  8  1  0     0  0
 21 19  2  0     0  0
 23 24  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.6375   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0833   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8000   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    3.4333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2750    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9458   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8 25  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12 21  1  0     0  0
 13 20  1  0     0  0
 14 13  1  0     0  0
 15 13  1  0     0  0
 16  7  1  0     0  0
 17  6  2  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20  8  1  0     0  0
 21 24  2  0     0  0
 22 23  1  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27  9  2  0     0  0
 28 17  1  0     0  0
 29 10  1  0     0  0
 30  5  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
  6  3  1  0     0  0
 34 27  1  0     0  0
 12 22  2  0     0  0
 28 29  2  0     0  0
  8 26  1  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.33724216831843

><pIC50 value against TTDS00242>
7.33724216831843

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.2125   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
  4  5  1  0     0  0
 11  7  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.94309514866353

><pIC50 value against TTDS00242>
6.05354773498693

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   12.1444    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1432    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8581    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8563    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5716    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3624    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8507    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    1.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6724    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0846    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9088    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3219    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9047    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0818    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4298    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4284    0.2107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1469    1.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.79588001734407

><pIC50 value against TTDS00242>
6.33348201944512

$$$$

          11280715072D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
  5  8  1  0     0  0
 12  6  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.79588001734407

><pIC50 value against TTDS00242>
5.16115090926275

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.2111  -21.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099  -21.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247  -22.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229  -20.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6383  -21.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6386  -21.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290  -22.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9174  -21.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4286  -20.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7391  -21.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1512  -22.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9755  -22.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3885  -21.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9714  -20.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485  -20.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965  -20.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2135  -21.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249  -23.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.3879  -22.9778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 12 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
6.58502665202918

$$$$

          11280715432D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    0.8042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.4250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8833    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    2.7708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6958    3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4833    4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    1.5333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125    4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7208    4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9375    4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 20  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 26  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 10  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23  7  2  0     0  0
 24 18  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 16  2  0     0  0
 29 12  2  0     0  0
 30 12  1  0     0  0
 31 32  1  0     0  0
 32 14  2  0     0  0
 33 34  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 38 17  1  0     0  0
 39 18  1  0     0  0
  5  3  1  0     0  0
 15 25  1  0     0  0
 31 13  2  0     0  0
 33 35  2  0     0  0
  8 19  1  0     0  0
 24 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17704775945252

><pIC50 value against TTDS00242>
8.67366413907125

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.2789  -13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777  -14.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921  -15.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903  -13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051  -13.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100  -14.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970  -15.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -14.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885  -13.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960  -13.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216  -13.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127  -11.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839  -11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799  -12.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634  -15.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374  -13.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196  -10.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649  -10.8805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 14 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
7.48148606012211

$$$$

          11280715422D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.3917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.7750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7000   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    2.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4625   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    3.4208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9708   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2958    4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10 25  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 18  2  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23 26  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 11  2  0     0  0
 27 28  1  0     0  0
 28 22  2  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 10  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
  4  3  1  0     0  0
 13 17  1  0     0  0
 23  9  2  0     0  0
 27 29  2  0     0  0
 10 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.5320960534772

><pIC50 value against TTDS00242>
8.84466396253494

$$$$

  SciTegic01161211242D

 38 41  0  0  0  0            999 V2000
   -7.7912    3.7794    0.0000 S   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -6.4965    3.0203    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
   -1.2907    2.9981    0.0000 C   0  0
    5.2330    9.7252    0.0000 N   0  0
   -3.9086    1.5029    0.0000 C   0  0
   -8.8348    3.1870    0.0000 O   0  0
   -7.7828    4.9793    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -6.5065    1.5203    0.0000 C   0  0
   -5.1925    3.7616    0.0000 C   0  0
   -5.2125    0.7617    0.0000 C   0  0
   -3.8985    3.0029    0.0000 C   0  0
    0.0114    3.7445    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -8.8261    4.3868    0.0000 C   0  0
    2.6174    5.2309    0.0000 C   0  0
    6.3926    5.6380    0.0000 Cl  0  0
    0.0193    5.2445    0.0000 C   0  0
    1.3066    2.9877    0.0000 C   0  0
    2.6095    3.7310    0.0000 C   0  0
    1.3222    5.9877    0.0000 C   0  0
    3.9195    5.9773    0.0000 O   0  0
    5.2273    8.2244    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
    3.9252    7.4781    0.0000 C   0  0
    6.5333   10.4730    0.0000 C   0  0
    3.9352   10.4776    0.0000 C   0  0
    3.9378   11.9776    0.0000 C   0  0
    6.5359   11.9730    0.0000 C   0  0
    5.2382   12.7253    0.0000 C   0  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  2  0
  2  9  1  0
  3 11  1  0
  1 12  2  0
  1 13  2  0
  5 14  1  0
  7 14  2  0
  5 15  2  0
  6 16  1  0
  6 17  2  0
 11 18  1  0
 16 18  2  0
 11 19  2  0
 17 19  1  0
  9 20  1  0
 15 21  1  0
  8 22  1  0
 21 22  2  0
  1 23  1  0
 20 26  1  0
 20 27  2  0
 24 28  2  0
 27 28  1  0
 24 29  1  0
 26 29  2  0
 24 30  1  0
 10 31  1  0
 21 32  1  0
 30 33  1  0
 31 33  1  0
 10 34  1  0
 10 35  1  0
 35 36  1  0
 34 37  1  0
 36 38  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00250>
8.46852108295774

><pIC50 value against TTDS00242>
8.46852108295774

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.8223  -13.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234  -14.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086  -14.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104  -13.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950  -13.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027  -14.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208  -13.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112  -13.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034  -12.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862  -11.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154  -11.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197  -11.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307  -11.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771  -12.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383  -13.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615  -13.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674  -12.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497  -11.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382  -14.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552  -11.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
8.22184874961636

$$$$

          05080814032D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   11.9292   -2.3934    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9279   -3.2212    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -3.6364    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6397   -1.9828    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3585   -2.3894    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3591   -3.2212    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1506   -3.4808    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6409   -2.8067    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1497   -2.1334    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4620   -2.8059    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8722   -3.5225    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6967   -3.5223    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1118   -2.8063    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6921   -2.0889    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8691   -2.0927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3175   -1.3251    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1014   -1.0683    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7181   -1.6149    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2687   -0.2604    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0527    0.0010    0.0000 C   0  0  2  0  0  0           0  0  0
   16.2201    0.8089    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6693   -0.5501    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0040    1.0657    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1759    1.8648    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9508    2.1116    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1183    2.9098    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5091    3.4574    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7296    3.2013    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5658    2.4036    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6771    4.2652    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  8 10  1  0     0  0
  5  4  2  0     0  0
  9 16  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  6     0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.80079352083834

><pIC50 value against TTDS00242>
7.43179827593301

$$$$

  SciTegic01161211212D

 20 23  0  0  0  0            999 V2000
    2.6636    1.6699    0.0000 C   0  0
    2.6625    0.8430    0.0000 C   0  0
    3.3769    0.4303    0.0000 C   0  0
    3.3751    2.0824    0.0000 C   0  0
    4.0901    1.6735    0.0000 C   0  0
    4.0889    0.8409    0.0000 C   0  0
    5.5287    1.6714    0.0000 C   0  0
    4.8078    2.0911    0.0000 O   0  0
    6.2438    2.0820    0.0000 O   0  0
    1.9496    2.0820    0.0000 O   0  0
    5.5276    0.8389    0.0000 C   0  0
    4.8086    0.4292    0.0000 C   0  0
    4.9759   -0.3812    0.0000 O   0  0
    6.1393    0.2815    0.0000 C   0  0
    5.7997   -0.4689    0.0000 C   0  0
    6.2796   -1.1361    0.0000 C   0  0
    7.0990   -1.0541    0.0000 C   0  0
    7.4362   -0.2991    0.0000 C   0  0
    6.9543    0.3650    0.0000 C   0  0
    7.5816   -1.7226    0.0000 O   0  0
  7  9  2  0
  4  1  1  0
  1 10  1  0
 11 12  2  0
  5  6  1  0
  2  3  1  0
 12 13  1  0
 13 15  1  0
 14 11  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  8  1  0
 15 16  1  0
  6 12  1  0
 16 17  2  0
 11  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 17 20  1  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          02180811102D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
   -4.2067    2.2650    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2080    1.4388    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4962    1.0266    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4981    2.6771    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7811    2.2691    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7820    1.4411    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0608    1.0260    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3430    1.4430    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3467    2.2755    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0683    2.6911    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9228    2.6767    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6302    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6275    0.2093    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0842   -0.2003    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7955    0.2137    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7901    1.0421    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0778    1.4475    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5133   -0.1949    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6268    1.8623    0.0000 H   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
  1 11  1  0     0  0
  8 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
  8 19  1  6     0  0
M  END

><pIC50 value against TTDS00250>
7.68193666503724

><pIC50 value against TTDS00242>
6.89962945488244

$$$$

  Mrv0541 04051115152D          

 17 19  0  0  0  0            999 V2000
    1.7408    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -0.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.6057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    0.7292    0.0000 C   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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 16  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17  8  2  0  0  0  0
  9 10  2  0  0  0  0
 15  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
7.30102999566398

$$$$

          11280714442D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -0.4583   -2.5125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4958   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    2.2583    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5583   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 26  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 11  1  0     0  0
 21 23  2  0     0  0
 22 15  2  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 19  1  0     0  0
 26 29  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  8  9  2  0     0  0
  5  3  1  0     0  0
 22 19  1  0     0  0
 18 13  1  0     0  0
 21 24  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.74472749489669

><pIC50 value against TTDS00242>
9

$$$$

          11290712382D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    3.3258   -5.3661    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3247   -6.1933    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0389   -6.6061    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0372   -4.9534    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7521   -5.3628    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7507   -6.1953    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4672   -6.6107    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1896   -6.1978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1910   -5.3651    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4699   -4.9453    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4646   -7.4356    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0386   -7.4311    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6111   -4.9539    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0350   -4.1284    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9064   -4.9545    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6189   -5.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3339   -4.9609    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3365   -4.1351    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6183   -3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9061   -4.1332    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0515   -3.7235    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7482   -3.7139    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7459   -2.8890    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4592   -2.4745    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4569   -1.6496    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1702   -1.2351    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1679   -0.4101    0.0000 C   0  0  0  0  0  0           0  0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  7 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.16115090926274

><pIC50 value against TTDS00242>
6.40671393297954

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -4.4096    0.1533    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4107   -0.6694    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -1.0798    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7018    0.5638    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9904    0.1569    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9871   -0.6714    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2719   -1.0803    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5556   -0.6655    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1215   -1.0789    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7015   -1.9002    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2788    0.5763    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5602    0.1620    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8443    0.5770    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8456    1.4062    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5689    1.8186    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2819    1.4013    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9943    1.8079    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9983    2.6282    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1366    1.8188    0.0000 O   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
  2  9  1  0     0  0
  4  1  1  0     0  0
  3 10  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5 11  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8 12  1  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
6.61978875828839

$$$$

          02060813472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -3.7141  -16.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7153  -17.5586    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0012  -17.9710    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0030  -16.3198    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2885  -16.7285    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2836  -17.5587    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4925  -17.8106    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0084  -17.1360    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5007  -16.4677    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1151  -15.7450    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2903  -15.7193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0982  -14.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3370  -14.2926    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1650  -14.3223    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5496  -15.0487    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333  -18.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7812  -19.2085    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5220  -19.9908    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0504  -13.5652    0.0000 O   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  9 10  1  0     0  0
  5  4  2  0     0  0
  7 16  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 13 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.69464863055338

><pIC50 value against TTDS00242>
5.72010501998836

$$$$

          03140815502D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -3.8796  -12.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8807  -13.1390    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1669  -13.5513    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1687  -11.9005    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4542  -12.3091    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4508  -13.1411    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7326  -13.5518    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0131  -13.1352    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3010  -13.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3001  -14.3694    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4136  -14.7794    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1271  -14.3654    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1221  -13.5372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4078  -13.1311    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7395  -11.8878    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0161  -12.3051    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3957  -11.7461    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7356  -10.9833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5661  -11.0710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7477  -12.7080    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.0194  -13.9564    0.0000 H   0  0  0  0  0  0           0  0  0
   -4.5932  -11.9009    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8422  -14.7745    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0236  -11.4805    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.1684  -14.3752    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8825  -14.7859    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8840  -15.6098    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9529  -10.1822    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0863  -10.9259    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  8  9  1  0     0  0
 15 16  1  0     0  0
  1  2  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  5  4  2  0     0  0
 15 20  1  6     0  0
  4  1  1  0     0  0
  8 21  1  6     0  0
  9 10  2  0     0  0
  1 22  1  0     0  0
  5  6  1  0     0  0
 12 23  1  0     0  0
 10 11  1  0     0  0
 16 24  1  6     0  0
  3 25  1  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 18 28  1  0     0  0
  3  6  2  0     0  0
 18 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.92811799269387

><pIC50 value against TTDS00242>
6.70333480973847

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.0125   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -5.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -6.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0042   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 30  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12 18  1  0     0  0
 13 34  1  0     0  0
 14 33  1  0     0  0
 15 11  1  0     0  0
 16 24  2  0     0  0
 17 23  1  0     0  0
 18 25  2  0     0  0
 19 22  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 14  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 10  1  0     0  0
 27 12  1  0     0  0
 28  8  1  0     0  0
 29 28  1  0     0  0
 30 21  1  0     0  0
 31 20  1  0     0  0
 32  8  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
  6  4  2  0     0  0
  9 31  1  0     0  0
 11 17  2  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
6.69897000433602

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   16.3009    2.1740    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2997    1.3476    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0116    0.9353    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0096    2.5862    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7267    2.1780    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7273    1.3522    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5129    1.0974    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5120    2.4337    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9967    1.7603    0.0000 C   0  0  3  0  0  0           0  0  0
   19.8176    1.8429    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1603    2.5979    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6756    3.2712    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8482    3.1896    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0147    4.0220    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5856    0.9367    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4010    1.0526    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3660    3.8576    0.0000 Br  0  0  0  0  0  0           0  0  0
   18.9874    0.3492    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3910   -0.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2068   -0.3620    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6174    0.3468    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2114    1.0511    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  2  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.60205999132796

><pIC50 value against TTDS00242>
6.94692155651658

$$$$

  SciTegic10191216062D

 21 23  0  0  0  0            999 V2000
   20.3575   -6.0711    0.0000 C   0  0
   20.3563   -6.8972    0.0000 C   0  0
   21.0679   -7.3094    0.0000 C   0  0
   21.0659   -5.6591    0.0000 C   0  0
   21.7782   -6.0671    0.0000 C   0  0
   21.7815   -6.8945    0.0000 C   0  0
   22.4912   -7.3067    0.0000 N   0  0
   23.2071   -6.8967    0.0000 C   0  0
   23.2084   -6.0693    0.0000 C   0  0
   22.4938   -5.6521    0.0000 C   0  0
   23.9233   -5.6627    0.0000 C   0  0
   24.6338   -6.0783    0.0000 C   0  0
   25.3503   -5.6692    0.0000 C   0  0
   25.3484   -4.8447    0.0000 C   0  0
   24.6326   -4.4312    0.0000 C   0  0
   23.9241   -4.8429    0.0000 C   0  0
   26.0648   -4.4338    0.0000 O   0  0
   19.6400   -7.3083    0.0000 O   0  0
   22.4865   -8.1300    0.0000 C   0  0
   23.2000   -8.5457    0.0000 C   0  0
   23.1953   -9.3692    0.0000 C   0  0
  9 10  1  0
  5  6  1  0
 11 12  2  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
  9 11  1  0
  4  1  1  0
 14 17  1  0
  5 10  1  0
  2 18  1  0
  6  7  1  0
  7 19  1  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00250>
6.85387196432176

><pIC50 value against TTDS00242>
5.60730304674033

$$$$

          11280715522D 1   1.00000     0.00000     0

 20 22  0     1  0            999 V2000
    5.8276   -4.4565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8262   -5.2827    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5380   -5.6948    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5361   -4.0443    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2530   -4.4525    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2536   -5.2781    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0389   -5.5327    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0379   -4.1969    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5225   -4.8700    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3433   -4.7874    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6858   -4.0327    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2013   -3.3596    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3741   -3.4411    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5403   -2.6090    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -5.6934    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9267   -5.5775    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8920   -2.7734    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5117   -6.2889    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9202   -7.0040    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5052   -7.7153    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  6     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.72124639904717

><pIC50 value against TTDS00242>
6.24641694110709

$$$$

          11280715052D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    3.0375    0.7333    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0375   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7542   -0.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6125    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167    1.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  3  8  1  1     0  0
  4  9  1  1     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16 19  2  0     0  0
 17 21  2  0     0  0
 18 23  1  0     0  0
 19 11  1  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  2  4  1  0     0  0
  7 16  1  0     0  0
 20 17  1  0     0  0
 18 22  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.35261702988538

><pIC50 value against TTDS00242>
8.79588001734407

$$$$

          11280714572D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    3.9125   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.4917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -0.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8750   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13 28  1  0     0  0
 14  7  2  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 25  2  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
 26  6  1  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31  9  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 26  2  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
  4  5  1  0     0  0
 21 24  1  0     0  0
 10  8  1  0     0  0
 20 23  2  0     0  0
 31 37  2  0     0  0
 38 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30102999566398

><pIC50 value against TTDS00242>
6.30102999566398

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
    5.9305  -12.5212    0.0000 C   0  0
    5.9294  -13.3472    0.0000 C   0  0
    6.6431  -13.7595    0.0000 C   0  0
    6.6413  -12.1092    0.0000 C   0  0
    7.3555  -12.5176    0.0000 C   0  0
    7.3589  -13.3493    0.0000 C   0  0
    8.0769  -13.7600    0.0000 O   0  0
    8.7962  -13.3435    0.0000 C   0  0  2  0  0  0
    9.3145  -10.7077    0.0000 O   0  0
    8.7936  -12.5165    0.0000 C   0  0
    8.0700  -12.0965    0.0000 C   0  0
    7.9422  -11.2330    0.0000 C   0  0
    8.4919  -10.6466    0.0000 C   0  0
    9.8062  -11.3638    0.0000 C   0  0
    9.5733  -12.1982    0.0000 C   0  0
   10.1788  -12.8150    0.0000 C   0  0
   11.0174  -12.5987    0.0000 C   0  0
   11.2473  -11.7599    0.0000 C   0  0
   10.6402  -11.1467    0.0000 C   0  0
   12.0885  -11.5393    0.0000 O   0  0
    9.5103  -13.7537    0.0000 C   0  0
    9.5086  -14.5773    0.0000 C   0  0
   10.2219  -14.9875    0.0000 C   0  0
   10.9353  -14.5740    0.0000 C   0  0
   10.9308  -13.7461    0.0000 C   0  0
   10.2168  -13.3397    0.0000 C   0  0
   11.6501  -14.9833    0.0000 O   0  0
   12.3620  -14.5690    0.0000 C   0  0
   13.0767  -14.9782    0.0000 C   0  0
   13.7885  -14.5639    0.0000 N   0  0
    5.2158  -13.7585    0.0000 O   0  0
   14.4931  -15.0348    0.0000 C   0  0
   15.2559  -14.7766    0.0000 C   0  0
   13.7270  -13.7366    0.0000 C   0  0
   14.3406  -13.1899    0.0000 C   0  0
   15.1858  -13.3349    0.0000 C   0  0
   15.5648  -14.0274    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  2 31  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 30 32  1  0
 32 33  1  0
 30 34  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
7.87289520163519

><pIC50 value against TTDS00242>
8.61978875828839

$$$$

          11280715242D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    0.7667   -0.4875    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7750   -2.1542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4917   -0.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4917   -1.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  6     0  0
  3  9  1  6     0  0
 10 25  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18 23  2  0     0  0
 19 16  2  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
  2  4  1  0     0  0
 11 19  1  0     0  0
 21 17  2  0     0  0
 18 22  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.57511836336893

><pIC50 value against TTDS00242>
7.74472749489669

$$$$

          11280715482D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -4.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  1  2  0     0  0
  6  9  2  0     0  0
  7 11  2  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
  6  2  1  0     0  0
 15 16  2  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.52287874528034

><pIC50 value against TTDS00242>
6.19928292171762

$$$$

          11280715042D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    2.1292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1292   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -3.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1417   -0.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8500   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4458   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1375   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8 13  1  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
  3 12  1  1     0  0
 13 25  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 34  1  0     0  0
 18 26  2  0     0  0
 19  8  2  0     0  0
 20  7  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 12  2  0     0  0
 24 12  1  0     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27  1  1  0     0  0
 28 31  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 24  2  0     0  0
 32 23  1  0     0  0
 33 28  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
 36 17  1  0     0  0
 37 17  1  0     0  0
 38 15  1  0     0  0
 39 15  1  0     0  0
 40 15  1  0     0  0
 41 16  1  0     0  0
 42 16  1  0     0  0
 43 16  1  0     0  0
 44 37  1  0     0  0
 45 36  1  0     0  0
 46 44  1  0     0  0
  3  4  1  0     0  0
 18  9  1  0     0  0
 29 25  2  0     0  0
 32 28  2  0     0  0
 45 46  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.37468754903833

><pIC50 value against TTDS00242>
8.37468754903833

$$$$

          02060813472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   12.9009  -21.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2817  -22.1182    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1071  -22.1527    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5527  -21.4533    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1629  -20.7176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3387  -20.6866    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3778  -21.4863    0.0000 N   0  0  3  0  0  0           0  0  0
   15.8309  -22.1744    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8885  -20.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6613  -20.0474    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5446  -22.9486    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6590  -21.1271    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6232  -21.9514    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3186  -22.3947    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0501  -22.0108    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0821  -21.1834    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3860  -20.7478    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8130  -20.8003    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1570  -19.8911    0.0000 N   0  3  0  0  0  0           0  0  0
   13.4419  -19.4852    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8702  -19.4749    0.0000 O   0  5  0  0  0  0           0  0  0
   12.0760  -21.3492    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 16 18  1  0     0  0
  8 13  1  0     0  0
  5 19  1  0     0  0
 12  9  1  0     0  0
  9  7  1  0     0  0
 19 20  2  0     0  0
 19 21  1  0     0  0
  4  5  1  0     0  0
  1 22  1  0     0  0
M  CHG  2  19   1  21  -1
M  END

><pIC50 value against TTDS00250>
7.03621217265444

><pIC50 value against TTDS00242>
7.67778070526608

$$$$

  CDK    9/16/09,9:20

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.6437   -2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -3.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -2.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -3.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -4.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
  7 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 10  1  0  0  0  0 
  2 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.16115090926274

><pIC50 value against TTDS00242>
6.50863830616573

$$$$

          01220811372D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    7.2958  -13.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2958  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0079  -15.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0079  -13.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7199  -13.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7198  -14.8010    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5054  -15.0564    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9910  -14.3881    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5055  -13.7198    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8150  -14.3879    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2269  -15.1041    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0512  -15.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4645  -14.3894    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0476  -13.6726    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2247  -13.6757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5820  -15.2135    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7601  -12.9356    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3242  -12.2351    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7172  -11.5053    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2820  -10.8053    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4566  -10.8322    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0682  -11.5649    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5057  -12.2619    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0197  -10.1323    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4074   -9.4041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9705   -8.7043    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3582   -7.9760    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1853   -7.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5731   -7.2230    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1394   -6.5218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3139   -6.5482    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9220   -7.2759    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2895  -14.3883    0.0000 Br  0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
  9 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  5  4  1  0     0  0
 20 21  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  4  2  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 13 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.17587416608345

><pIC50 value against TTDS00242>
7.56863623584101

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   11.2087  -18.4861    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9216  -18.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6378  -18.4824    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6381  -19.3100    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4252  -19.5654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9234  -19.7280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2101  -19.3136    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5958  -19.8640    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9292  -20.6184    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7497  -20.5342    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4248  -18.2266    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9096  -18.8939    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7280  -18.8069    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0625  -18.0532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5727  -17.3857    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7561  -17.4761    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9047  -16.6295    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3183  -19.6044    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2675  -16.8100    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1444  -19.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6820  -20.3507    0.0000 O   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
  5 21  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.49757288001557

><pIC50 value against TTDS00242>
6.20481541031758

$$$$

  SciTegic01161211243D

 34 37  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -1.8562  -11.0797    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   14.9165   -4.1622    0.0000 Cl  0  0
   -1.8047   -7.1086    0.0000 O   0  0
   -2.3287   -9.6552    0.0000 C   0  0
   -3.3560    1.3452    0.0000 O   0  0
   -1.3321   -8.5331    0.0000 C   0  0
   -2.8507  -12.2027    0.0000 C   0  0
   -0.3864  -11.3796    0.0000 C   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    0.0888  -12.8023    0.0000 C   0  0
   -2.3754  -13.6254    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
   -0.9057  -13.9253    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  4  7  2  0
  5  8  2  0
  2  9  1  0
  6 10  1  0
  6 12  2  0
 10 13  2  0
 10 14  1  0
  7 15  1  0
  8 16  1  0
 15 16  2  0
 14 18  2  0
 17 18  1  0
 13 19  1  0
 17 19  2  0
 17 21  1  0
 11 22  1  0
 15 23  1  0
 21 24  1  0
 22 24  1  0
 11 25  1  0
 11 26  1  0
  9 27  1  0
  9 28  2  0
 26 29  1  0
 25 30  1  0
 28 31  1  0
 27 32  2  0
 29 33  1  0
 30 33  1  0
 31 34  2  0
 32 34  1  0
M  END

><pIC50 value against TTDS00250>
8.60205999132796

><pIC50 value against TTDS00242>
8.60205999132796

$$$$

          01230816052D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   11.9432  -19.2692    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9418  -20.0969    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6549  -20.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6529  -18.8564    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3711  -19.2652    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3721  -20.0927    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0882  -20.5037    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8035  -20.0884    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7985  -19.2577    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0819  -18.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5080  -18.8405    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2254  -19.2501    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9367  -18.8338    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9319  -18.0079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2097  -17.6002    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5013  -18.0189    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2268  -20.5084    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0773  -18.0255    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3605  -17.6170    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3580  -16.7931    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6420  -16.3847    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9289  -16.8013    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9362  -17.6305    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6528  -18.0353    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2115  -16.3938    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4999  -16.8112    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7825  -16.4038    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0709  -16.8212    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3565  -16.4175    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6543  -16.8315    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6528  -17.6568    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3657  -18.0666    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0801  -17.6509    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6536  -19.2420    0.0000 O   0  0  0  0  0  0           0  0  0
  9 11  1  0     0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 13 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.44369749923271

><pIC50 value against TTDS00242>
9.67778070526608

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8292   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  7  2  0     0  0
 18 11  2  0     0  0
 19 15  2  0     0  0
 20 22  2  0     0  0
 21  5  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 15  1  0     0  0
 28 19  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
  7  3  1  0     0  0
 14 16  2  0     0  0
 28 31  2  0     0  0
 17 20  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.72468864545819

><pIC50 value against TTDS00242>
5.72468864545819

$$$$

          11280715422D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    0.1042   -0.3042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6083   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8250   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.5208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8167    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    0.5208    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.9333    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  6  2  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
  7 17  1  6     0  0
 18 14  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
  3 21  1  6     0  0
  7 11  1  0     0  0
 13  8  1  0     0  0
 14 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.50863830616573

><pIC50 value against TTDS00242>
7.72124639904717

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.1486    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1474   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8622   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604    0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5758    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5806   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3681   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8501    0.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3596    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7674    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5935    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0016    2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5847    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7554    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3511    2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4326   -0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8266    2.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2431    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0681    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9918    3.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
6.67778070526608

$$$$

          11280714522D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.4375    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417    0.5958    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
  3  9  1  1     0  0
 10 21  1  0     0  0
 11  1  2  0     0  0
  4 12  1  1     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  2  3  1  0     0  0
 15  7  1  0     0  0
 17 19  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.92081875395237

><pIC50 value against TTDS00242>
7.05060999335509

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    0.5458  -24.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3708  -24.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6276  -24.0409    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9583  -23.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2933  -24.0409    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4126  -23.7871    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0600  -25.4918    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0249  -24.3399    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8099  -24.0861    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4222  -24.6390    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9825  -23.2794    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2496  -25.4457    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2072  -24.3851    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3798  -23.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1637  -23.3285    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3365  -22.5226    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7238  -21.9688    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9356  -22.2265    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7665  -23.0318    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7604  -25.4045    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1734  -24.6879    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9806  -24.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0679  -25.6788    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3146  -26.0152    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8370  -23.9345    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7828  -26.0904    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5930  -24.3055    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4204  -23.4988    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3779  -24.5594    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9903  -24.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7752  -24.2605    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  4  5  1  0     0  0
  7 20  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
  9 11  2  0     0  0
  1  2  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
 10 12  2  0     0  0
 21 25  1  0     0  0
  3  6  1  0     0  0
 23 26  1  0     0  0
 10 13  1  0     0  0
 22 27  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  1  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.80617997398389

><pIC50 value against TTDS00242>
5.2419113230389

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
    0.3911   -5.6376    0.0000 C   0  0
    0.3899   -6.4626    0.0000 C   0  0
    1.1021   -6.8762    0.0000 C   0  0
    1.1003   -5.2282    0.0000 C   0  0
    1.8129   -5.6340    0.0000 C   0  0
    1.8164   -6.4646    0.0000 C   0  0
    2.5369   -6.8767    0.0000 O   0  0
    3.2545   -6.4587    0.0000 C   0  0
    3.9672   -6.8704    0.0000 C   0  0
    3.9654   -7.6930    0.0000 C   0  0
    4.6773   -8.1003    0.0000 C   0  0
    5.3891   -7.6896    0.0000 C   0  0
    5.3846   -6.8628    0.0000 C   0  0
    4.6722   -6.4550    0.0000 C   0  0
    6.1022   -8.0961    0.0000 O   0  0
    6.8125   -7.6845    0.0000 C   0  0
    7.5300   -8.0910    0.0000 C   0  0
    8.2402   -7.6794    0.0000 N   0  0
    8.9515   -8.0906    0.0000 C   0  0
    9.6598   -7.6825    0.0000 C   0  0
    9.6611   -6.8596    0.0000 C   0  0
    8.9480   -6.4467    0.0000 C   0  0
    8.2336   -6.8607    0.0000 C   0  0
   -0.3221   -6.8753    0.0000 O   0  0
    3.5441   -3.4730    0.0000 C   0  0
    4.2679   -3.8944    0.0000 O   0  0
    2.7384   -3.6860    0.0000 C   0  0
    2.3171   -4.4098    0.0000 C   0  0
    2.5301   -5.2156    0.0000 C   0  0
    3.2540   -5.6367    0.0000 C   0  0
    4.4808   -4.6999    0.0000 C   0  0
    4.0592   -5.4214    0.0000 C   0  0
    4.4731   -6.1452    0.0000 C   0  0
    5.3086   -6.1488    0.0000 C   0  0
    5.7283   -5.4224    0.0000 C   0  0
    5.3120   -4.7016    0.0000 C   0  0
    6.5563   -5.4225    0.0000 O   0  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3  6  2  0
  1  2  2  0
  5 29  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  7  1  0
  2 24  1  0
  7  8  1  0
  8 30  1  0
  5  4  2  0
  4  1  1  0
  8  9  1  0
 25 26  1  0
 26 31  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 32  1  0
  5  6  1  0
  9 10  2  0
 31 32  2  0
 10 11  1  0
 32 33  1  0
  2  3  1  0
 33 34  2  0
 11 12  2  0
 34 35  1  0
 12 13  1  0
 35 36  2  0
 36 31  1  0
 13 14  2  0
 35 37  1  0
M  END

><pIC50 value against TTDS00250>
7.11350927482752

><pIC50 value against TTDS00242>
7.63827216398241

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   10.8270    0.9842    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5783    1.3169    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2427    0.8393    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1584    0.0184    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9116   -0.3182    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4075   -0.3251    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7403    0.1631    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3255   -1.1043    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1490   -1.1074    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0512    1.0116    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4650    0.2964    0.0000 C   0  0  3  0  0  0           0  0  0
   14.2858    0.2979    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6943    1.0093    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2783    1.7230    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4559    1.7174    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6890    2.4398    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7996   -0.4534    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0452    2.4343    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6287   -1.7740    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.3174   -1.1182    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0712   -0.3195    0.0000 N   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
 10  3  1  0     0  0
  6  7  2  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 14 16  2  0     0  0
 11 17  1  0     0  0
 15 18  1  0     0  0
  9 19  1  0     0  0
  1  7  1  0     0  0
 17 20  1  0     0  0
  6  4  1  0     0  0
  7 21  1  0     0  0
 21  8  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  21
M  SBL   1  2  23  24
M  SMT   1 N
M  END

><pIC50 value against TTDS00250>
6.98716277529483

><pIC50 value against TTDS00242>
5.23062267392386

$$$$

          11280715482D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    1.0375   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -1.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5875   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -1.5417    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.0750   -0.8917    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2208   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9625   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10 14  2  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 11  1  0     0  0
 22  9  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
  4  3  1  0     0  0
 23 25  1  0     0  0
 15 10  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.04095860767891

><pIC50 value against TTDS00242>
8.67778070526608

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    1.7917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 10  2  0     0  0
 17 15  1  0     0  0
 18 13  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
  8  6  2  0     0  0
  5  9  1  0     0  0
 16 18  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.35654732351381

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   12.4077  -13.2086    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4066  -14.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1209  -14.4481    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1191  -12.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8341  -13.2050    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8329  -14.0330    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5454  -14.4456    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2636  -14.0350    0.0000 C   0  0  3  0  0  0           0  0  0
   14.5477  -12.7897    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2638  -13.2084    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9823  -12.7976    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9859  -11.9684    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2651  -11.5516    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5495  -11.9647    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6922  -14.4471    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7009  -11.5580    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1226  -15.2726    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2574  -14.8577    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5403  -15.2644    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5340  -16.0889    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8360  -11.5517    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  2  0     0  0
  2 15  1  0     0  0
  5  9  1  0     0  0
 12 16  1  0     0  0
  6  7  1  0     0  0
  3 17  1  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.65757731917779

><pIC50 value against TTDS00242>
6.20342566678957

$$$$

          11280714572D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.3167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 23  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 17  2  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 21  2  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24 16  1  0     0  0
 25  7  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  3  4  1  0     0  0
 19 20  1  0     0  0
  8 16  1  0     0  0
 31 18  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.49485002168009

><pIC50 value against TTDS00242>
8.49485002168009

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.7458   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -0.4542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7500    0.7958    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0208    0.3708    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.4792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.9917    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1833   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8958    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.7833    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.6000    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  2  8  1  6     0  0
  4  9  1  6     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14  6  2  0     0  0
 15 20  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 22  1  0     0  0
 21 24  2  0     0  0
 22 25  1  0     0  0
 23 27  2  0     0  0
 24 14  1  0     0  0
 25 17  2  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28 18  2  0     0  0
  3 29  1  1     0  0
 30 12  1  0     0  0
 31 11  1  0     0  0
 32 21  1  0     0  0
 33 23  1  0     0  0
 13 34  1  1     0  0
 31 35  1  1     0  0
  3  4  1  0     0  0
 21 10  1  0     0  0
 22 26  2  0     0  0
 23 28  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    5.3292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -6.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -2.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -6.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -7.8167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 20  2  0     0  0
 16 22  1  0     0  0
 17 35  1  0     0  0
 18 34  1  0     0  0
 19 15  1  0     0  0
 20 26  1  0     0  0
 21 24  2  0     0  0
 22 27  2  0     0  0
 23 25  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 31  1  0     0  0
 33  9  1  0     0  0
 34 28  1  0     0  0
 35 32  1  0     0  0
  8 13  1  0     0  0
  3  5  2  0     0  0
 16 23  2  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.82390874094432

><pIC50 value against TTDS00242>
6.83863199776503

$$$$

          11280715112D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    3.7042   -0.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7000   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -0.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4250   -1.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -2.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  6     0  0
  9 20  1  0     0  0
  3 10  1  6     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
  2  4  1  0     0  0
 11 16  1  0     0  0
 33 32  1  0     0  0
 18 15  1  0     0  0
 31 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.67778070526608

><pIC50 value against TTDS00242>
8.1249387366083

$$$$

          11280714462D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.5917   -2.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6000   -3.4167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9500   -2.9250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -2.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3500   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  1  6  1  6     0  0
  7  4  2  0     0  0
  3  8  1  1     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 26  1  0     0  0
 12  6  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 24  2  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  2  4  1  0     0  0
 23 20  1  0     0  0
  7 17  1  0     0  0
 19 22  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.2839966563652

><pIC50 value against TTDS00242>
9.2839966563652

$$$$

          05080814032D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
   -2.4308  -27.2020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4320  -28.0296    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7191  -28.4426    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7211  -26.7893    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0029  -27.1980    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9977  -28.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2097  -28.2757    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2724  -27.6036    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2179  -26.9377    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0935  -27.5983    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5099  -28.3118    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3341  -28.3071    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7430  -27.5895    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3215  -26.8753    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4987  -26.8836    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0321  -26.1515    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8380  -25.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3938  -26.5846    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0881  -25.1888    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8940  -25.0122    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1440  -24.2261    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4498  -25.6219    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500  -24.0495    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000  -23.2633    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0051  -23.0905    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2552  -22.3052    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6992  -21.6946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8897  -21.8746    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6433  -22.6598    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9482  -20.9081    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7192  -29.2676    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4336  -29.6800    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1481  -29.2674    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8626  -29.6798    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5770  -29.2673    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2915  -29.6796    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.0048  -29.2682    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7171  -29.6771    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7215  -30.5024    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0073  -30.9173    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2887  -30.5066    0.0000 C   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  1     0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  3 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.43320908761841

><pIC50 value against TTDS00242>
7.63827216398241

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  6  2  0     0  0
 10 14  1  0     0  0
 11  4  2  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15 17  2  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20  5  1  0     0  0
 21 20  1  0     0  0
  5  7  2  0     0  0
 15 11  1  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.10237290870956

><pIC50 value against TTDS00242>
5.75696195131371

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   14.3642   -8.4273    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3667   -9.2522    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0799   -9.6676    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0771   -8.0121    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7911   -8.4218    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7895   -9.2526    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5039   -9.6639    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2230   -9.2515    0.0000 C   0  0  1  0  0  0           0  0  0
   17.9337   -9.6634    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9355  -10.4907    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6468  -10.9015    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3611  -10.4910    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3616   -9.6590    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6453   -9.2497    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7895   -7.5953    0.0000 H   0  0  0  0  0  0           0  0  0
   17.9365   -8.8388    0.0000 H   0  0  0  0  0  0           0  0  0
   17.2230  -10.0783    0.0000 H   0  0  0  0  0  0           0  0  0
   20.0731  -10.9033    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6504   -8.0184    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5075   -8.0066    0.0000 C   0  0  1  0  0  0           0  0  0
   17.2184   -8.4274    0.0000 C   0  0  2  0  0  0           0  0  0
   17.8384   -7.8814    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5106   -7.1230    0.0000 C   0  0  1  0  0  0           0  0  0
   16.6881   -7.2005    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9295   -6.4150    0.0000 C   0  0  3  0  0  0           0  0  0
   18.6391   -6.8225    0.0000 F   0  0  0  0  0  0           0  0  0
   17.2139   -5.9998    0.0000 F   0  0  0  0  0  0           0  0  0
   18.3565   -5.7118    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  8  9  1  0     0  0
 20 15  1  1     0  0
 21 16  1  1     0  0
  8 17  1  1     0  0
 12 18  1  0     0  0
  1  2  2  0     0  0
  1 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
  5 20  1  0     0  0
 23 25  1  1     0  0
  6  7  1  0     0  0
 25 26  1  0     0  0
  7  8  1  0     0  0
 25 27  1  0     0  0
  8 21  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.38721614328026

><pIC50 value against TTDS00242>
8.14266750356873

$$$$

          11280715452D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.8625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0000    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8625   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  5  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
  3  5  1  0     0  0
  7  9  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.60205999132796

><pIC50 value against TTDS00242>
6.94309514866353

$$$$

  SciTegic01161211262D

 23 25  0  0  0  0            999 V2000
   -4.1931   -9.1208    0.0000 C   0  0
   -4.1943   -9.9482    0.0000 C   0  0
   -3.4794  -10.3610    0.0000 C   0  0
   -3.4812   -8.7080    0.0000 C   0  0
   -4.9077   -8.7085    0.0000 O   0  0
   -2.7659   -9.1172    0.0000 C   0  0
   -2.7625   -9.9456    0.0000 C   0  0
   -2.0472  -10.3547    0.0000 C   0  0
   -1.3308   -9.9398    0.0000 C   0  0
   -2.0531   -8.7017    0.0000 O   0  0
   -1.3369   -9.1113    0.0000 C   0  0
   -2.0450  -11.1797    0.0000 O   0  0
   -0.6248   -8.6947    0.0000 C   0  0
    0.0920   -9.1031    0.0000 F   0  0
   -0.6296   -7.8697    0.0000 F   0  0
    0.0875   -8.2750    0.0000 F   0  0
   -0.6146  -10.3492    0.0000 C   0  0
   -0.6159  -11.1719    0.0000 C   0  0
    0.0996  -11.5812    0.0000 C   0  0
    0.8132  -11.1656    0.0000 C   0  0
    0.8069  -10.3363    0.0000 C   0  0
    0.0910   -9.9308    0.0000 C   0  0
    1.5300  -11.5740    0.0000 F   0  0
 10 11  1  0
  1  5  1  0
  8 12  2  0
  6  7  1  0
 11 13  1  0
  2  3  1  0
 13 14  1  0
  3  7  2  0
 13 15  1  0
  1  2  2  0
 13 16  1  0
  6  4  2  0
  9 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 11  2  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  6 10  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00250>
7.17263072694618

><pIC50 value against TTDS00242>
6.48017200622428

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    9.7137   -0.2528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4285    0.1613    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1426   -0.2497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1469   -1.0747    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9319   -1.3270    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9249    0.0107    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4140   -0.6569    0.0000 C   0  0  1  0  0  0           0  0  0
   13.2328   -0.5706    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5685    0.1861    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0833    0.8576    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2585    0.7645    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4166    1.6045    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4301   -1.4932    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7093   -1.0797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1006   -1.6381    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4384   -2.3898    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2606   -2.2996    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8189   -1.3173    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7668    1.4325    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4503   -1.9949    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8552   -2.6554    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4866   -3.3368    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3934    1.9668    0.0000 F   0  0  0  0  0  0           0  0  0
   11.1433    0.8991    0.0000 F   0  0  0  0  0  0           0  0  0
   11.2810    2.0976    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  6     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  2  0     0  0
 20 21  1  0     0  0
 13  4  2  0     0  0
 21 22  1  0     0  0
  3  2  2  0     0  0
 19 23  1  0     0  0
  2  1  1  0     0  0
 19 24  1  0     0  0
  3  4  1  0     0  0
 19 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
6.77211329538633

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -4.3690  -18.5759    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6564  -18.1628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9402  -18.5723    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9399  -19.3997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1528  -19.6553    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6546  -19.8177    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3676  -19.4034    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9821  -19.9536    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6486  -20.7080    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8283  -20.6239    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1533  -18.3164    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6686  -18.9837    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8502  -18.8967    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5158  -18.1431    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0056  -17.4756    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8222  -17.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6735  -16.7194    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2598  -19.6940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3105  -16.8999    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4338  -19.6952    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1316  -16.9899    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
  7  8  1  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.76955107862173

><pIC50 value against TTDS00242>
7.22914798835786

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.6458   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -0.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6458    0.7708    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9208    0.3500    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792    0.7708    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.5000    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 28  1  0     0  0
  2  8  1  6     0  0
  4  9  1  6     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17 21  2  0     0  0
 18  7  1  0     0  0
 19 23  2  0     0  0
 20 25  1  0     0  0
 21 11  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 12  1  0     0  0
 25 13  2  0     0  0
  3 26  1  1     0  0
 27 18  1  0     0  0
 28 33  1  0     0  0
 29 20  1  0     0  0
 30 16  1  0     0  0
 31 17  1  0     0  0
 32 19  1  0     0  0
 33 29  1  0     0  0
 30 34  1  6     0  0
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 17 10  1  0     0  0
 20 24  2  0     0  0
 19 22  1  0     0  0
 30 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
8.88605664769316

$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.7319  -12.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7307  -13.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456  -13.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438  -12.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1591  -12.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594  -13.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9499  -13.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4382  -13.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9494  -12.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2599  -13.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6721  -13.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4963  -13.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9094  -13.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922  -12.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693  -12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173  -12.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7344  -13.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4458  -14.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314  -15.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316  -15.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173  -16.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.10237290870956

><pIC50 value against TTDS00242>
6.30277065724028

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
    0.2732   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -1.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -1.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9877   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    0.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    0.2012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -3.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5847    0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0136    0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1311    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7281   -1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    3.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -1.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    3.9137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  4  2  0  0  0  0
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 10  6  1  0  0  0  0
  7 11  2  0  0  0  0
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  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
7.09691001300806

$$$$

  CDK    9/16/09,9:42

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.9181   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -3.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -2.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -3.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -3.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -4.1101    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.6330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -4.7111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.80966830182971

><pIC50 value against TTDS00242>
6.09528445472132

$$$$

          05080814032D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    0.0122  -26.7108    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0109  -27.5384    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7239  -27.9512    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7219  -26.2980    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4400  -26.7068    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4451  -27.5338    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2333  -27.7845    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7152  -27.1124    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2249  -26.4465    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5364  -27.1070    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9527  -27.8205    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7769  -27.8158    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1857  -27.0982    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7644  -26.3840    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9415  -26.3923    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4749  -25.6603    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.1315  -26.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8456  -26.7132    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5604  -26.3013    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2745  -26.7144    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9893  -26.3025    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9908  -25.4807    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7014  -25.0689    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4181  -25.4785    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4193  -26.3044    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7041  -26.7208    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  1     0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  1 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 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  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  9  5  1  0     0  0
 37 42  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.52958950902407

><pIC50 value against TTDS00242>
8.18045606445813

$$$$

          05080814032D 1   1.00000     0.00000     0

 46 51  0     1  0            999 V2000
   -2.4721   -2.3238    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4733   -3.1514    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7604   -3.5643    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7624   -1.9110    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0441   -2.3197    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0390   -3.1467    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2509   -3.3975    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2311   -2.7254    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2592   -2.0594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0523   -2.7200    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4686   -3.4336    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2929   -3.4288    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7018   -2.7112    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2804   -1.9970    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4575   -2.0052    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0091   -1.2732    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7967   -1.0966    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3526   -1.7064    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0469   -0.3104    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8528   -0.1339    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1028    0.6523    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4086   -0.7436    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9088    0.8289    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1588    1.6151    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9639    1.7878    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2141    2.5732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6580    3.1838    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8485    3.0037    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6021    2.2186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9071    3.9703    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0089   -4.1805    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4103   -4.8903    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2338   -4.8785    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6529   -5.5882    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2471   -6.3076    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4178   -6.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0024   -5.6023    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6653   -7.0187    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4902   -7.0121    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9085   -7.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7335   -7.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1400   -7.0007    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9613   -6.9921    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3834   -7.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9778   -8.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1503   -8.4313    0.0000 C   0  0  0  0  0  0           0  0  0
 20 22  1  1     0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  7 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  2  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 16  1  0     0  0
 34 35  2  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  7  8  1  0     0  0
 35 38  1  0     0  0
 17 18  2  0     0  0
 38 39  1  0     0  0
  8  9  2  0     0  0
 39 40  1  0     0  0
 17 19  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 41 46  1  0     0  0
 42 43  1  0     0  0
 43 44  1  0     0  0
 44 45  1  0     0  0
 45 46  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.21752737583371

><pIC50 value against TTDS00242>
7.69897000433602

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.3875   -0.5167    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3833   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6708   -0.9292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6708   -1.7542    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0958   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9625    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 10  2  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
  3 11  1  1     0  0
  4 12  1  1     0  0
 13 26  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 21  2  0     0  0
 19  8  1  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 14  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29 13  1  0     0  0
 30 13  1  0     0  0
 31 10  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
  4  2  1  0     0  0
  8  7  1  0     0  0
 18 22  1  0     0  0
 24 20  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.22548303427145

><pIC50 value against TTDS00242>
7.45717457304082

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  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  2  1  0     0  0
  9  6  3  0     0  0
 10 11  1  0     0  0
 11  7  2  0     0  0
 12 16  1  0     0  0
 13  5  2  0     0  0
 14  7  1  0     0  0
 15  4  2  0     0  0
 16 14  2  0     0  0
 17 19  2  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
  3  8  2  0     0  0
 17 13  1  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.56863623584101

><pIC50 value against TTDS00242>
5.88306035344924

$$$$

          11280714512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.7667    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  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10 13  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13 11  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
  5  4  1  0     0  0
  9 10  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.59006687666871

><pIC50 value against TTDS00242>
6.71896663275227

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13  7  1  0     0  0
 14 17  2  0     0  0
 15  4  1  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20  7  2  0     0  0
 21  5  1  0     0  0
 22 20  1  0     0  0
 23 12  1  0     0  0
 24 13  2  0     0  0
 25 22  2  0     0  0
 26 15  2  0     0  0
 27 15  1  0     0  0
 28 18  2  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
  6  4  2  0     0  0
 12 14  1  0     0  0
 33 31  2  0     0  0
 25 18  1  0     0  0
 32 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.85078088734462

><pIC50 value against TTDS00242>
6.34678748622466

$$$$

  SciTegic01161211252D

 33 37  0  0  0  0            999 V2000
   -4.5466   -5.6170    0.0000 C   0  0
   -4.5477   -6.4420    0.0000 C   0  0
   -3.8349   -6.8536    0.0000 C   0  0
   -3.8367   -5.2054    0.0000 C   0  0
   -3.1234   -5.6134    0.0000 C   0  0
   -3.1200   -6.4439    0.0000 C   0  0
   -2.4029   -6.8541    0.0000 O   0  0
   -1.6846   -6.4381    0.0000 C   0  0  2  0  0  0
   -1.1669   -3.8057    0.0000 O   0  0
   -1.6872   -5.6123    0.0000 C   0  0
   -2.4098   -5.1928    0.0000 C   0  0
   -2.5375   -4.3303    0.0000 C   0  0
   -1.9885   -3.7447    0.0000 C   0  0
   -0.6758   -4.4609    0.0000 C   0  0
   -0.9085   -5.2943    0.0000 C   0  0
   -0.3037   -5.9104    0.0000 C   0  0
    0.5338   -5.6943    0.0000 C   0  0
    0.7634   -4.8567    0.0000 C   0  0
    0.1570   -4.2442    0.0000 C   0  0
    1.6035   -4.6363    0.0000 O   0  0
   -0.9714   -6.8478    0.0000 C   0  0
   -0.9731   -7.6705    0.0000 C   0  0
   -0.2606   -8.0801    0.0000 C   0  0
    0.4518   -7.6671    0.0000 C   0  0
    0.4473   -6.8403    0.0000 C   0  0
   -0.2657   -6.4344    0.0000 C   0  0
    1.1657   -8.0759    0.0000 O   0  0
    1.8766   -7.6621    0.0000 C   0  0
    2.5905   -8.0708    0.0000 C   0  0
    3.3014   -7.6570    0.0000 N   0  0
    4.0135   -8.0704    0.0000 C   0  0
    3.2949   -6.8382    0.0000 C   0  0
   -5.2604   -6.8527    0.0000 O   0  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
 30 31  1  0
  3  6  2  0
  1  2  2  0
 30 32  1  0
 14 15  2  0
  2 33  1  0
M  END

><pIC50 value against TTDS00250>
7.92081875395237

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          11280714562D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.3167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0167   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 17  2  0     0  0
 16  9  1  0     0  0
 17  8  1  0     0  0
 18 24  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 19  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 18  1  0     0  0
 30 26  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 19 21  2  0     0  0
 15  7  1  0     0  0
 18 25  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    3.7292   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4750   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  3  4  1  0     0  0
 16 14  2  0     0  0
 13 12  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.26760624017703

><pIC50 value against TTDS00242>
8.36653154442041

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -3.2894  -21.6131    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5758  -21.1991    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8629  -21.6100    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8586  -22.4348    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0741  -22.6856    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0812  -21.3511    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5915  -22.0170    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2271  -21.9300    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5620  -21.1740    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0763  -20.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7484  -20.5942    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4088  -19.7543    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5742  -22.8534    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2939  -22.4399    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9042  -22.9956    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5674  -23.7504    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7453  -23.6594    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1866  -22.6758    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2369  -19.9279    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.5548  -23.3557    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500  -24.0145    0.0000 C   0  0  0  0  0  0           0  0  0
 13  4  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.74472749489669

><pIC50 value against TTDS00242>
6.25103713874384

$$$$

  CDK    9/16/09,9:42

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.1514  -11.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526  -12.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378  -13.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396  -11.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237  -11.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194  -12.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311  -12.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483  -12.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381  -11.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271  -12.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016  -11.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213  -11.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128  -12.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105  -12.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674  -13.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078  -10.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327  -10.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389  -10.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -9.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473  -12.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 15  2  0  0  0  0 
 11 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
5.43651891460559

><pIC50 value against TTDS00242>
5.48945498979339

$$$$

          11280715072D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    1.2875    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.1458    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 12  1  0     0  0
 18  7  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21  8  1  0     0  0
 22 21  1  0     0  0
  4  5  1  0     0  0
 13  9  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.74472749489669

><pIC50 value against TTDS00242>
5.69897000433602

$$$$

          11280715502D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    3.6629   -4.8415    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6617   -5.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3754   -6.0795    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3736   -4.4294    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0876   -4.8378    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0865   -5.6648    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7982   -6.0771    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5156   -5.6668    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8006   -4.4230    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5158   -4.8412    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2335   -4.4309    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2370   -3.6027    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5170   -3.1864    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8024   -3.5990    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2280   -6.0802    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9483   -6.0786    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9513   -3.1927    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3770   -6.9030    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9448   -4.8458    0.0000 O   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.08618614761628

><pIC50 value against TTDS00242>
5.89279003035213

$$$$

          11280715512D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    3.8000  -10.8385    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7988  -11.6644    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5124  -12.0765    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5106  -10.4265    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2246  -10.8349    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2235  -11.6618    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9351  -12.0741    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6525  -11.6639    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375  -10.4201    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6527  -10.8383    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3703  -10.4281    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3739   -9.5998    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6539   -9.1836    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9393   -9.5962    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3648  -12.0772    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0854  -12.0756    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0881   -9.1898    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5140  -12.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0816  -10.8428    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.26760624017703

><pIC50 value against TTDS00242>
5.80134291304558

$$$$

          11280714522D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    2.4375    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1417    0.5958    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    2.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
  3  9  1  1     0  0
  4 10  1  6     0  0
 11 26  1  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  8  1  0     0  0
 19 21  1  0     0  0
 20 24  2  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 13  2  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  2  3  1  0     0  0
 17  7  1  0     0  0
 22 19  2  0     0  0
 20 23  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.71063404847997

><pIC50 value against TTDS00242>
7.30980391997149

$$$$

          11280714572D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -0.4083   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -6.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1833   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7083   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10 21  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16  2  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  3  4  1  0     0  0
 17 19  1  0     0  0
 14  7  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.45593195564972

><pIC50 value against TTDS00242>
7.45593195564972

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.9736   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -8.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872   -9.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854   -7.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4011   -8.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915   -9.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6799   -8.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1911   -7.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016   -8.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9137   -9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7380   -9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1510   -8.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7339   -7.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110   -7.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590   -7.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9760   -8.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874  -10.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731  -10.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733  -11.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
6.4089353929735

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.4000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2750   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10 21  1  0     0  0
 11 14  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 17  2  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
 13 11  2  0     0  0
 15 12  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.76955107862173

><pIC50 value against TTDS00242>
5.76955107862173

$$$$

  CDK    9/16/09,9:42

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.7306   -8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -9.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -7.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -8.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -9.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -8.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -7.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -8.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -9.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -9.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -8.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -7.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -7.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -8.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167  -10.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311  -10.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -9.3268    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -6.8497    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -9.9278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.19382002601611

><pIC50 value against TTDS00242>
6.25258819211358

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  4  8  1  1     0  0
  5  9  1  1     0  0
 10 27  1  0     0  0
 11 13  2  0     0  0
 12  6  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18 21  2  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 16  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 19  1  0     0  0
 27 29  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
  5  2  1  0     0  0
 11  7  1  0     0  0
 20 18  1  0     0  0
 22 19  2  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
8.32790214206428

$$$$

  CDK    9/16/09,9:42

 17 19  0  0  0  0  0  0  0  0999 V2000
    5.6817   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -4.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126   -4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8995   -4.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3811   -4.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1239   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317   -2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398   -3.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219   -0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.1438755557577

><pIC50 value against TTDS00242>
5.21467016498923

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    4.6042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3917   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 13  2  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
  3  5  1  0     0  0
  8 11  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.52287874528034

><pIC50 value against TTDS00242>
10.2291479883579

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.3128  -25.1738    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3116  -25.9998    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0254  -26.4120    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0236  -24.7616    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7378  -25.1701    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7367  -25.9973    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4485  -26.4096    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1661  -25.9993    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4509  -24.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1663  -25.1735    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8841  -24.7631    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8877  -23.9347    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1675  -23.5183    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4527  -23.9310    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8786  -26.4127    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5980  -26.4111    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6021  -23.5246    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0270  -27.2358    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5956  -25.1780    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7397  -23.5184    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
  5  4  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.24412514432751

><pIC50 value against TTDS00242>
6.14508697769215

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.2042   -0.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250    0.8458    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  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8 26  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18 23  2  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  4 10  1  0     0  0
 24 18  1  0     0  0
 20 17  2  0     0  0
 11 15  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.30980391997149

><pIC50 value against TTDS00242>
8.95860731484177

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.9292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  4  1  0     0  0
 16 17  2  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
 10 11  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
7.39794000867204

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.1402   -4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -5.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -4.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677   -5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -6.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -5.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578   -4.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -6.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9046   -6.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9005   -4.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   -4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -4.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -6.1643    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3102   -3.9029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -5.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  2 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.3767507096021

><pIC50 value against TTDS00242>
5.91721462968355

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -0.7500    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9125   -1.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0625   -1.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -1.2792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0375    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6750    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 10  2  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12 14  2  0     0  0
 13 19  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 15  2  0     0  0
 20  9  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
  3  4  1  0     0  0
  9 12  1  0     0  0
  5 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.77989191195995

><pIC50 value against TTDS00242>
5.7281583934635

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.6625    1.8583    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6625    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458    1.4458    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9458    0.6208    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3833    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0958    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.5292    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0958    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5333    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    3.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 25  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19 24  1  0     0  0
 20 17  2  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 16  2  0     0  0
 25 30  1  0     0  0
 26  7  1  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 11 33  1  1     0  0
  2  4  1  0     0  0
 20 12  1  0     0  0
 18 22  2  0     0  0
 19 23  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.7000    1.9708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7000    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833    1.5583    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9833    0.7333    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4125    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8917   -3.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1208    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.8458    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.6042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5625    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 25  1  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
  3 10  1  6     0  0
  4 11  1  6     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14 11  2  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18 22  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 13  1  0     0  0
 22 16  2  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 30  1  0     0  0
 26  7  1  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31  8  1  0     0  0
 32 26  1  0     0  0
 33  8  1  0     0  0
 34  8  1  0     0  0
  2  4  1  0     0  0
 20 12  1  0     0  0
 18 21  2  0     0  0
 19 24  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
   -2.6875   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7672    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7500   -1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 22  1  0  0  0  0
 22 21  1  0  0  0  0
 11 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 10 19  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  2  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
 13  7  1  0  0  0  0
  5 25  2  0  0  0  0
 25  6  1  0  0  0  0
 24  5  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  2  0  0  0  0
 23 13  1  0  0  0  0
 13 12  2  0  0  0  0
  4 32  2  0  0  0  0
 31 32  1  0  0  0  0
 23 24  1  0  0  0  0
 28 24  2  0  0  0  0
 23 30  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31  1  2  0  0  0  0
  3 33  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
6.92081875395237

><pIC50 value against TTDS00242>
6.92081875395237

$$$$

  CDK    9/16/09,10:2

 26 29  0  0  0  0  0  0  0  0999 V2000
   12.8897  -23.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885  -24.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6010  -24.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993  -23.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3122  -23.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3110  -24.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256  -24.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7459  -24.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0280  -23.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7470  -23.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4682  -23.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4765  -22.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -22.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0301  -22.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4544  -24.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4710  -21.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2975  -22.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760  -24.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3114  -22.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123  -22.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7073  -23.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5275  -23.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9378  -22.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5217  -21.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7028  -21.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643  -21.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 15  1  6  0  0  0 
  5  9  1  0  0  0  0 
 12 16  1  1  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2 18  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 17  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 26  1  6  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.18045606445813

><pIC50 value against TTDS00242>
5.46852108295775

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   11.7733  -10.7137    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7722  -11.5399    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4860  -11.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4842  -10.3016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1986  -10.7101    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1974  -11.5374    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9093  -11.9498    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6269  -11.5394    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9116  -10.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6271  -10.7135    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3450  -10.3031    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3486   -9.4746    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6284   -9.0581    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9134   -9.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3395  -11.9530    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0584  -11.9513    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0631   -9.0645    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4877  -12.7761    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0567  -10.7181    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0531  -11.5419    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  2  0     0  0
  9 10  2  0     0  0
  5  6  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  1  2  1  0     0  0
  8 15  2  0     0  0
  5  9  1  0     0  0
  2 16  1  0     0  0
  6  7  1  0     0  0
 12 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
  8 10  1  0     0  0
 11 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.67778070526608

><pIC50 value against TTDS00242>
6.64206515299955

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    0.9167   -1.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2042   -0.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2042   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -1.8500    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5083   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  1  6  1  1     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  4  9  1  1     0  0
 10 23  1  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16 18  2  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 11  1  0     0  0
 21  6  2  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 11  2  0     0  0
 29 21  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
  5  7  1  0     0  0
 32 28  1  0     0  0
 19 16  1  0     0  0
 15 17  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.95860731484177

><pIC50 value against TTDS00242>
8.88605664769316

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -1.7000   -0.9625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6958   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833   -1.3750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9833   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2750   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  5  2  0     0  0
  4  9  1  6     0  0
 10 22  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  2  0     0  0
 21 17  1  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  7  2  0     0  0
 26 21  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
  4  2  1  0     0  0
 18 12  1  0     0  0
 30 16  1  0     0  0
 20 17  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.43179827593301

><pIC50 value against TTDS00242>
9.04575749056067

$$$$

          11280715332D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    5.3250   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3167   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -7.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0375   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -8.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0417   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13 37  1  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 23  2  0     0  0
 18 25  1  0     0  0
 19 39  1  0     0  0
 20 38  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 29  1  0     0  0
 24 27  2  0     0  0
 25 30  2  0     0  0
 26 28  1  0     0  0
 27 19  1  0     0  0
 28 20  2  0     0  0
 29 19  2  0     0  0
 30 20  1  0     0  0
 31 12  1  0     0  0
 32 18  1  0     0  0
 33  9  1  0     0  0
 34 33  1  0     0  0
 35  9  1  0     0  0
 36 40  1  0     0  0
 37 41  2  0     0  0
 38 31  1  0     0  0
 39 34  1  0     0  0
 40 22  2  0     0  0
 41 22  1  0     0  0
  8 15  1  0     0  0
  3  5  2  0     0  0
 13 36  2  0     0  0
 18 26  2  0     0  0
 17 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.93930215964639

><pIC50 value against TTDS00242>
6.09151498112135

$$$$

  CDK    9/16/09,9:42

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.3395  -12.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406  -12.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251  -13.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269  -11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102  -12.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059  -12.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168  -13.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334  -12.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238  -11.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114  -12.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188  -11.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050  -11.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942  -13.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399  -12.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280  -13.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417  -13.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671  -13.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771  -13.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610  -12.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030  -13.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548  -11.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 14  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  1 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.28316227670048

><pIC50 value against TTDS00242>
5.42021640338319

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.6458    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8458    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.7875    1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9 12  3  0     0  0
 10  8  2  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 11  2  0     0  0
 14 11  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
  3  5  1  0     0  0
  7 10  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
6.67985371388895

$$$$

  CDK    9/16/09,9:52

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.5600   -9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -9.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462  -10.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -9.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -9.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165  -10.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -9.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -9.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -8.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -7.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -8.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -9.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -8.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -7.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -7.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -7.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -6.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -6.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -6.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -7.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -7.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -6.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -6.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -6.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -5.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147  -10.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180  -11.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340  -11.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372  -12.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 11 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  2  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
  8 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.76955107862173

><pIC50 value against TTDS00242>
6.01010543628123

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 15  2  0     0  0
 13  5  1  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
  5  6  2  0     0  0
  8 12  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
5.92445303860747

><pIC50 value against TTDS00242>
5.17848647159523

$$$$

  CDK    9/16/09,9:42

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.9755   -7.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743   -8.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892   -9.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874   -7.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030   -7.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4033   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1938   -9.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6823   -8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1934   -7.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5042   -8.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9164   -9.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409   -9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1540   -8.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9137   -7.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607   -7.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9791   -8.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924  -10.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6926  -10.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5033   -9.8169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
  3 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 11 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.61978875828839

><pIC50 value against TTDS00242>
6.86012091359876

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.2100  -13.2097    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4952  -12.7977    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4952  -11.9739    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2100  -11.5620    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9249  -11.9739    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6356  -11.5620    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3505  -11.9739    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3505  -12.7977    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6356  -13.2097    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9249  -12.7977    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2100  -10.7381    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0653  -13.2097    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6356  -10.7381    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7845  -11.5620    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0696  -11.9739    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6453  -11.5620    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6453  -10.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0696  -10.3262    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7845  -10.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0696  -12.7977    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3601  -10.3262    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
  8 12  1  0     0  0
  6 13  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 14 19  2  0     0  0
 15 20  1  0     0  0
 17 21  1  0     0  0
  3 14  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95467702121334

><pIC50 value against TTDS00242>
5.35832762677531

$$$$

          11280715332D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    5.2917   -1.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -6.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -4.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0125   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0167   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -8.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.0042   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9 18  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19  7  1  0     0  0
 20 27  2  0     0  0
 21 16  1  0     0  0
 22 28  2  0     0  0
 23 39  1  0     0  0
 24 40  1  0     0  0
 25 20  1  0     0  0
 26 31  2  0     0  0
 27 33  1  0     0  0
 28 32  1  0     0  0
 29 30  2  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 23  2  0     0  0
 33 24  2  0     0  0
 34 19  1  0     0  0
 35 22  1  0     0  0
 36 13  1  0     0  0
 37 36  1  0     0  0
 38 13  1  0     0  0
 39 34  1  0     0  0
 40 37  1  0     0  0
 41 21  2  0     0  0
 42 21  1  0     0  0
 43 42  2  0     0  0
 44 41  1  0     0  0
 45 43  1  0     0  0
 17  9  1  0     0  0
 45 44  2  0     0  0
  4  6  2  0     0  0
 29 22  1  0     0  0
 20 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.64781748188864

><pIC50 value against TTDS00242>
5.88605664769316

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    4.3456  -11.8432    0.0000 C   0  0
    4.3445  -12.6691    0.0000 C   0  0
    5.0582  -13.0814    0.0000 C   0  0
    5.0564  -11.4311    0.0000 C   0  0
    5.7706  -11.8395    0.0000 C   0  0
    5.7740  -12.6712    0.0000 C   0  0
    6.4920  -13.0819    0.0000 O   0  0
    7.2112  -12.6654    0.0000 C   0  0  2  0  0  0
    7.7296  -10.0297    0.0000 O   0  0
    7.2086  -11.8384    0.0000 C   0  0
    6.4851  -11.4184    0.0000 C   0  0
    6.3572  -10.5549    0.0000 C   0  0
    6.9069   -9.9686    0.0000 C   0  0
    8.2213  -10.6857    0.0000 C   0  0
    7.9884  -11.5201    0.0000 C   0  0
    8.5939  -12.1370    0.0000 C   0  0
    9.4325  -11.9207    0.0000 C   0  0
    9.6624  -11.0819    0.0000 C   0  0
    9.0552  -10.4686    0.0000 C   0  0
   10.5036  -10.8613    0.0000 O   0  0
    7.9254  -13.0756    0.0000 C   0  0
    7.9237  -13.8992    0.0000 C   0  0
    8.6370  -14.3094    0.0000 C   0  0
    9.3504  -13.8959    0.0000 C   0  0
    9.3459  -13.0680    0.0000 C   0  0
    8.6319  -12.6616    0.0000 C   0  0
   10.0652  -14.3053    0.0000 O   0  0
   10.7770  -13.8909    0.0000 C   0  0
   11.4918  -14.3002    0.0000 C   0  0
   12.2036  -13.8858    0.0000 N   0  0
   12.9183  -14.2951    0.0000 C   0  0
   12.2007  -13.0621    0.0000 C   0  0
   12.9126  -12.6478    0.0000 C   0  0
   13.6302  -13.8808    0.0000 C   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  5 11  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
8.04575749056067

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.3250   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.9542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6083   -1.7875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4708   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
  5 10  1  1     0  0
  6 11  1  1     0  0
 12 27  1  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 14  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 22 19  1  0     0  0
 13  8  1  0     0  0
 24 20  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.10347378251045

><pIC50 value against TTDS00242>
7.60205999132796

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 23  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12 25  1  0     0  0
 13 17  1  0     0  0
 14 18  2  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 29  2  0     0  0
  6  4  2  0     0  0
  8 24  1  0     0  0
 11 13  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.75696195131371

><pIC50 value against TTDS00242>
5.6252516539899

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   13.8843  -11.6601    0.0000 C   0  0
   13.8831  -12.4861    0.0000 C   0  0
   14.5968  -12.8984    0.0000 C   0  0
   14.5950  -11.2481    0.0000 C   0  0
   15.3091  -11.6565    0.0000 C   0  0
   15.3126  -12.4882    0.0000 C   0  0
   16.0306  -12.8989    0.0000 O   0  0
   16.7498  -12.4824    0.0000 C   0  0  1  0  0  0
   17.2683   -9.8467    0.0000 O   0  0
   16.7472  -11.6554    0.0000 C   0  0
   16.0238  -11.2354    0.0000 C   0  0
   15.8959  -10.3719    0.0000 C   0  0
   16.4456   -9.7855    0.0000 C   0  0
   17.7600  -10.5027    0.0000 C   0  0
   17.5270  -11.3371    0.0000 C   0  0
   18.1325  -11.9539    0.0000 C   0  0
   18.9712  -11.7376    0.0000 C   0  0
   19.2010  -10.8988    0.0000 C   0  0
   18.5938  -10.2856    0.0000 C   0  0
   20.0422  -10.6782    0.0000 O   0  0
   17.4640  -12.8926    0.0000 C   0  0
   17.4622  -13.7162    0.0000 C   0  0
   18.1757  -14.1264    0.0000 C   0  0
   18.8890  -13.7129    0.0000 C   0  0
   18.8845  -12.8850    0.0000 C   0  0
   18.1706  -12.4786    0.0000 C   0  0
   19.6037  -14.1222    0.0000 O   0  0
   20.3156  -13.7079    0.0000 C   0  0
   21.0304  -14.1171    0.0000 C   0  0
   21.7423  -13.7028    0.0000 N   0  0
   22.4490  -14.1777    0.0000 C   0  0
   23.2119  -13.9196    0.0000 C   0  0
   21.6830  -12.8795    0.0000 C   0  0
   22.2966  -12.3328    0.0000 C   0  0
   23.1417  -12.4778    0.0000 C   0  0
   23.5208  -13.1704    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00250>
6.90308998699194

><pIC50 value against TTDS00242>
7.95860731484177

$$$$

          11280715482D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.7917   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.4917    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.3500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13 15  2  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
  5  6  2  0     0  0
  8 13  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.36653154442041

><pIC50 value against TTDS00242>
6.67366413907125

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.3694  -20.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682  -20.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831  -21.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813  -19.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971  -20.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015  -20.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897  -21.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726  -20.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827  -19.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937  -20.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431  -20.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224  -19.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996  -19.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336  -21.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103  -21.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535  -21.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814  -19.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286  -19.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 10 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.74232142513082

><pIC50 value against TTDS00242>
5.62837807282398

$$$$

          11280715012D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 16  2  0     0  0
 15 11  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20  7  2  0     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 18  1  0     0  0
 25 18  2  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
  5  3  2  0     0  0
 17 14  1  0     0  0
 23 27  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.95860731484178

><pIC50 value against TTDS00242>
6.18708664335714

$$$$

  SciTegic02161214002D

 28 30  0  0  0  0            999 V2000
   -2.2356    0.3941    0.0000 O   0  0
   -7.2368   -1.6684    0.0000 O   0  0
   -5.0934   -2.9059    0.0000 O   0  0
   -1.5211    1.6316    0.0000 O   0  0
   -5.8079   -1.6684    0.0000 N   0  0
   -5.8079   -0.8434    0.0000 N   0  0
   -2.9500    0.8066    0.0000 N   0  0
   -6.5224   -2.9059    0.0000 C   0  0
   -6.5224   -2.0809    0.0000 C   0  0
   -5.8079   -3.3184    0.0000 C   0  0
   -5.0934   -0.4309    0.0000 C   0  0
   -3.6645    0.3941    0.0000 C   0  0
   -0.8066    0.3941    0.0000 C   0  0
   -1.5211    0.8066    0.0000 C   0  0
   -7.2368   -3.3184    0.0000 C   0  0
   -5.0934    0.3941    0.0000 C   0  0
   -4.3790   -0.8434    0.0000 C   0  0
   -4.3790    0.8066    0.0000 C   0  0
   -3.6645   -0.4309    0.0000 C   0  0
   -5.8079   -4.1434    0.0000 C   0  0
   -0.0921    0.8066    0.0000 C   0  0
   -0.8066   -0.4309    0.0000 C   0  0
   -7.2368   -4.1434    0.0000 C   0  0
    0.6223   -0.4309    0.0000 C   0  0
   -6.5224   -4.5559    0.0000 C   0  0
    0.6223    0.3941    0.0000 C   0  0
   -0.0921   -0.8434    0.0000 C   0  0
    1.3368   -0.8434    0.0000 C   0  0
  1  7  1  0
  1 14  1  0
  2  9  2  0
  3 10  1  0
  4 14  2  0
  5  6  2  3
  5  9  1  0
  6 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
  8 15  2  0
 10 20  2  0
 11 16  2  0
 11 17  1  0
 12 18  2  0
 12 19  1  0
 13 14  1  0
 13 21  2  0
 13 22  1  0
 15 23  1  0
 16 18  1  0
 17 19  2  0
 20 25  1  0
 21 26  1  0
 22 27  2  0
 23 25  2  0
 24 26  2  0
 24 27  1  0
 24 28  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.07374967062203

$$$$

          11280715012D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.7500   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13 15  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 18  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
  6  4  2  0     0  0
 13 14  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.89962945488244

><pIC50 value against TTDS00242>
6.20760831050175

$$$$

          11280715112D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    2.9000   -1.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8917   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -1.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6167   -2.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -3.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3375   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  4  8  1  6     0  0
  9 21  1  0     0  0
  3 10  1  6     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 15  2  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 10  2  0     0  0
 29 10  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
  2  4  1  0     0  0
 12 17  1  0     0  0
 11 26  2  0     0  0
 16 19  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.08608023504853

><pIC50 value against TTDS00242>
6.30980391997149

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.0625   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -0.1042    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.1458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3458    0.7333    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7833    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.3292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    1.8583    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  2  8  1  6     0  0
  9  6  2  0     0  0
  5 10  1  6     0  0
 11 26  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 21  2  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 12  1  0     0  0
 23 13  2  0     0  0
  4 24  1  1     0  0
 25 19  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 18  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
  4 35  1  6     0  0
  4  5  1  0     0  0
 17  9  1  0     0  0
 19 22  2  0     0  0
 18 20  1  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.88605664769316

><pIC50 value against TTDS00242>
9.18045606445813

$$$$

  CDK    5/12/10,14:52

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.5723   -5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -6.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -5.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -5.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -5.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -5.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   -6.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
8.69897000433602

$$$$

          11280715542D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    3.1072  -11.3722    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8187  -10.9596    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5334  -11.3689    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5335  -12.1948    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3189  -12.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3188  -11.1137    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8032  -11.7869    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6238  -11.7046    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9666  -10.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4823  -10.2767    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6552  -10.3580    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8221   -9.5251    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8203  -12.6121    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1087  -12.1984    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4954  -12.7473    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8280  -13.5003    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6468  -13.4166    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2094  -12.4967    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7944  -13.2095    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9694  -13.2023    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5545  -13.9143    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9643  -14.6310    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7934  -14.6315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2046  -13.9190    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1725   -9.6891    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  4  5  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  3  4  2  0     0  0
  7 18  1  0     0  0
  1 14  1  0     0  0
 18 19  1  0     0  0
 13  4  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  6 11  2  0     0  0
 21 22  2  0     0  0
  7  8  1  0     0  0
 22 23  1  0     0  0
  8  9  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  9 10  1  0     0  0
 11 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.23657200643706

><pIC50 value against TTDS00242>
5.92081875395237

$$$$

          11290712382D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -4.0250   -5.3934    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0260   -6.2206    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3118   -6.6334    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3135   -4.9806    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5986   -5.3899    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -6.2226    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8836   -6.6378    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1611   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1598   -5.3924    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8808   -4.9725    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8861   -7.4629    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3121   -7.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7395   -4.9812    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3158   -4.1557    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4443   -4.9818    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2681   -5.3981    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9832   -4.9882    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9858   -4.1623    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2675   -3.7481    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4446   -4.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7009   -3.7508    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6025   -3.7412    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6048   -2.9163    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8915   -2.5018    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8938   -1.6768    0.0000 C   0  0  0  0  0  0           0  0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  1 13  1  0     0  0
  3  6  2  0     0  0
  4 14  1  0     0  0
  1  2  2  0     0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  7 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.01322826573375

><pIC50 value against TTDS00242>
6.41680122603138

$$$$

          11280715432D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    1.1917    2.2458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4792    0.9958    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2333    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.4125    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2333    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9458    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  2  8  1  6     0  0
  9 20  1  0     0  0
 10  5  2  0     0  0
  4 11  1  6     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 14  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 11  1  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
  3  2  1  0     0  0
 15  7  1  0     0  0
 32 30  1  0     0  0
 16 17  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
7.88605664769316

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   12.3590  -14.6874    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3578  -15.5154    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0732  -15.9286    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7903  -15.5150    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7874  -14.6837    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0714  -14.2742    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7667  -17.1414    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0671  -16.7063    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3404  -17.0965    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3149  -17.9227    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0221  -18.3571    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7460  -17.9642    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5070  -15.9246    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4943  -16.7501    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2960  -15.6817    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7710  -16.3569    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2737  -17.0151    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5953  -17.7729    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4139  -17.8735    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9099  -17.2102    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5856  -16.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5881  -18.3147    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 13 14  2  0     0  0
  6  1  1  0     0  0
  4 13  1  0     0  0
  1  2  2  0     0  0
 14 17  1  0     0  0
 16 15  1  0     0  0
 15 13  1  0     0  0
 14  7  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  4  5  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  9 10  2  0     0  0
 10 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.95078197732982

><pIC50 value against TTDS00242>
7.61978875828839

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    0.4417    2.7458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4542    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    2.3333    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1750    1.4958    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2708    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    3.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    2.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250    3.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  3  8  1  6     0  0
  4  9  1  6     0  0
 10 26  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16  7  1  0     0  0
 17 19  2  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 12  2  0     0  0
 21 13  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 31  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 30  1  0     0  0
 30 23  1  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
  4  2  1  0     0  0
 18 11  1  0     0  0
 17 20  1  0     0  0
 21 23  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.58670023591875

><pIC50 value against TTDS00242>
8.63827216398241

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.1375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1000   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.5875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13 28  1  0     0  0
 14 17  1  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 22  2  0     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
 23 25  2  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 14  1  0     0  0
 27 23  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 23 24  1  0     0  0
  8 20  1  0     0  0
 14 10  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
8.63827216398241

$$$$

          11280714522D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    0.8417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    1.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2542    0.5208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500    2.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    2.5833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9750   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    2.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  6  2  0     0  0
  9  7  1  0     0  0
  5 10  1  1     0  0
  4 11  1  1     0  0
 12 28  1  0     0  0
 13  2  2  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 22  2  0     0  0
 21 25  1  0     0  0
 22 19  1  0     0  0
 23 18  2  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 14  8  1  0     0  0
  5  4  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.89619627904404

><pIC50 value against TTDS00242>
7.23657200643706

$$$$

          11280714572D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.0417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -5.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 28  1  0     0  0
 12  6  2  0     0  0
 13 20  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 21  2  0     0  0
 19 13  2  0     0  0
 20 23  1  0     0  0
 21  9  1  0     0  0
 22 25  2  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 16  2  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3  4  1  0     0  0
 22 26  1  0     0  0
 18  8  1  0     0  0
 20 24  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.15490195998574

><pIC50 value against TTDS00242>
8.15490195998574

$$$$

          01230816052D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   11.7962   -6.4764    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7949   -7.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5079   -7.7169    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5060   -6.0636    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2240   -6.4723    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2251   -7.2998    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9410   -7.7107    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6565   -7.2955    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6514   -6.4650    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9349   -6.0577    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3608   -6.0477    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0783   -6.4574    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7897   -6.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7848   -5.2150    0.0000 S   0  0  3  0  0  0           0  0  0
   16.0627   -4.8073    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3542   -5.2261    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0799   -7.7155    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9303   -5.2327    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2134   -4.8242    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2110   -4.0003    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4951   -3.5919    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7819   -4.0085    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7892   -4.8378    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5057   -5.2424    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0646   -3.6010    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3530   -4.0185    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6357   -3.6109    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9241   -4.0284    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2097   -3.6247    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5074   -4.0386    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5059   -4.8640    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2187   -5.2737    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9331   -4.8580    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7800   -4.3863    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5775   -5.4222    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  1  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  2  0     0  0
 14 34  2  0     0  0
  9 11  1  0     0  0
 14 35  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.67778070526608

><pIC50 value against TTDS00242>
8.98716277529483

$$$$

          11280715282D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    5.7167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0000   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  3  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10  8  1  0     0  0
 11  6  2  0     0  0
 12 16  2  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19  2  1  0     0  0
  7  9  2  0     0  0
 15 12  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.76955107862173

><pIC50 value against TTDS00242>
7.79588001734407

$$$$

  SciTegic07061118172D

 35 37  0  0  0  0            999 V2000
   19.1000    0.4667    0.0000 C   0  0  1  0  0  0
   19.1000   -0.3583    0.0000 C   0  0  1  0  0  0
   19.8120   -0.7667    0.0000 C   0  0
   20.5240   -0.3583    0.0000 C   0  0
   19.8120    0.8833    0.0000 C   0  0
   20.5246    0.4676    0.0000 C   0  0
   20.5305    2.1146    0.0000 C   0  0
   19.8118    1.7060    0.0000 C   0  0
   21.2430    1.6989    0.0000 C   0  0  1  0  0  0
   21.2328    0.8740    0.0000 C   0  0  1  0  0  0
   22.0142    0.6094    0.0000 C   0  0
   22.5073    1.2708    0.0000 C   0  0  2  0  0  0
   22.0306    1.9440    0.0000 C   0  0  2  0  0  0
   18.3843    0.8771    0.0000 C   0  0
   17.6711    0.4625    0.0000 C   0  0
   16.9554    0.8729    0.0000 C   0  0
   16.2421    0.4583    0.0000 O   0  0
   18.3861   -0.7719    0.0000 C   0  0
   17.6711   -0.3604    0.0000 C   0  0
   18.3873   -1.5969    0.0000 C   0  0
   19.0958    1.2917    0.0000 C   0  0
   21.2375    2.5250    0.0000 C   0  0
   21.2250    0.0500    0.0000 C   0  0
   23.3323    1.2607    0.0000 O   0  0
   22.2952    2.7255    0.0000 C   0  0  1  0  0  0
   23.1042    2.8870    0.0000 C   0  0
   23.6487    2.2672    0.0000 C   0  0
   24.4577    2.4288    0.0000 C   0  0
   25.0022    1.8090    0.0000 C   0  0
   24.7223    3.2102    0.0000 C   0  0
   24.7376    1.0275    0.0000 C   0  0
   25.8112    1.9706    0.0000 C   0  0
   21.7508    3.3453    0.0000 C   0  0
   22.0153    4.1316    0.0000 O   0  0
   22.8250    2.1625    0.0000 H   0  0
 16 17  1  0
  9  7  1  0
  2 18  1  1
  7  8  1  0
 18 19  1  0
  9 10  1  0
 18 20  2  0
  3  4  1  0
  4  6  2  0
  1 21  1  1
  5  6  1  0
  9 22  1  1
 10 23  1  6
  2  1  1  0
 12 24  1  6
 10 11  1  0
 13 25  1  0
 11 12  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
 13  9  1  0
 27 28  1  0
  1  5  1  0
 28 29  1  0
  1 14  1  0
 28 30  2  0
  2  3  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
  5  8  2  0
 25 33  1  6
 15 16  1  0
 33 34  1  0
  6 10  1  0
 13 35  1  6
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280715392D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    0.4917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2958   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    0.8708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1917    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7250    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  5  2  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13 24  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19  7  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 11  1  0     0  0
 29 11  2  0     0  0
 30 19  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 34  2  0     0  0
  3  4  1  0     0  0
 21 20  1  0     0  0
  8  9  1  0     0  0
 36 33  1  0     0  0
 35 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6

$$$$

          11280715012D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.3625   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3500   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10 14  1  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  5  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 14  2  0     0  0
 24 19  1  0     0  0
 25 29  2  0     0  0
 26 24  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
  6  4  2  0     0  0
 15 17  2  0     0  0
 30 28  2  0     0  0
 20 25  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.14874165128093

><pIC50 value against TTDS00242>
6.74472749489669

$$$$

          11280715492D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   12.0285   -5.0419    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0274   -5.8694    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7422   -6.2823    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4587   -5.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4559   -5.0383    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7404   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1688   -4.6231    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0561   -3.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2497   -3.8039    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4713   -4.3423    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9203   -4.9554    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1761   -5.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9826   -5.9069    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5328   -5.2886    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2739   -4.5094    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -6.2813    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6355   -3.2518    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7193   -2.4317    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9644   -2.0963    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4123   -2.7106    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8259   -3.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4329   -2.0177    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  9 17  1  0     0  0
 17 18  1  0     0  0
 10  8  1  0     0  0
  8  9  2  0     0  0
  9  7  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
  4  5  1  0     0  0
 18 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.84466396253494

><pIC50 value against TTDS00242>
5.93554201077308

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.8292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9750    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417    1.5208    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 10  1  0     0  0
  7  5  1  0     0  0
  8  9  3  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 13  1  0     0  0
 20  6  1  0     0  0
 21 15  1  0     0  0
 22  4  1  0     0  0
 16 12  1  0     0  0
  4  6  2  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
6.39147396642281

$$$$

  CDK    9/16/09,9:42

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.2051  -21.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039  -21.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183  -22.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165  -20.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315  -21.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318  -21.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4217  -22.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9098  -21.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4213  -20.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7310  -21.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429  -22.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9667  -22.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3795  -21.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9626  -20.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1402  -20.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4909  -20.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2040  -21.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197  -23.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339  -23.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  3 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.22914798835786

><pIC50 value against TTDS00242>
5.57872520878965

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -1.9458    1.9125    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9458    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208    1.5000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2208    0.6750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6583    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3667   -2.2375    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3708    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167    2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8000    1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    3.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
  3 10  1  6     0  0
  4 11  1  6     0  0
 12 14  1  0     0  0
 13  6  2  0     0  0
 14 20  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 10  2  0     0  0
 19  9  1  0     0  0
 20 25  2  0     0  0
  8 21  1  1     0  0
 22 26  2  0     0  0
 23 19  2  0     0  0
 24 16  2  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 15  2  0     0  0
 28 19  1  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31 22  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
  2  4  1  0     0  0
 23 13  1  0     0  0
 22 27  1  0     0  0
 20 24  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.69897000433602

><pIC50 value against TTDS00242>
9.30102999566398

$$$$

          01230816052D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.1108    0.0275    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1120   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3991   -1.2130    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4011    0.4403    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3171    0.0316    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3182   -0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0341   -1.2068    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7494   -0.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7444    0.0389    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0279    0.4462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4539    0.4562    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1713    0.0465    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8825    0.4630    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8777    1.2889    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1556    1.6965    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4473    1.2778    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8271   -1.2115    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0232    1.2712    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3065    1.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3040    2.5035    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4119    2.9119    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1251    2.4953    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1177    1.6661    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4012    1.2615    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8424    2.9028    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5540    2.4853    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2713    2.8929    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9829    2.4754    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.6972    2.8791    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3993    2.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4009    1.6399    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6881    1.2301    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9737    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5890    1.7069    0.0000 F   0  0  0  0  0  0           0  0  0
  9 11  1  0     0  0
  7  8  2  0     0  0
  2 17  1  0     0  0
  5  4  2  0     0  0
 10 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 22 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 11  1  0     0  0
 14 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.55284196865778

><pIC50 value against TTDS00242>
9.61978875828839

$$$$

  SciTegic12111209592D

 28 30  0  0  0  0            999 V2000
   -3.1458  -13.6542    0.0000 C   0  0
   -3.7750  -13.3125    0.0000 C   0  0
   -2.5458  -13.3042    0.0000 C   0  0
   -3.1458  -14.3667    0.0000 C   0  0
   -3.7750  -12.5917    0.0000 C   0  0
   -1.9208  -13.6500    0.0000 C   0  0
   -2.5458  -12.5917    0.0000 C   0  0
    1.1417  -12.5792    0.0000 N   0  0
   -1.3208  -12.5917    0.0000 C   0  0
   -1.3083  -13.3042    0.0000 C   0  0
   -1.9250  -12.2375    0.0000 C   0  0
   -4.3750  -13.6667    0.0000 C   0  0
   -0.7083  -12.2375    0.0000 O   0  0
   -0.0875  -12.5792    0.0000 C   0  0
    0.5167  -12.2167    0.0000 C   0  0
   -3.7625  -14.7292    0.0000 C   0  0
   -4.3958  -12.2417    0.0000 C   0  0
   -3.1583  -12.2375    0.0000 C   0  0
   -2.5333  -14.7250    0.0000 C   0  0
    1.1500  -13.2792    0.0000 C   0  0
    1.7500  -12.2083    0.0000 C   0  0
   -5.0083  -13.3417    0.0000 C   0  0
   -3.7583  -15.4417    0.0000 C   0  0
   -4.3833  -11.5542    0.0000 C   0  0
   -3.1500  -11.5500    0.0000 C   0  0
   -2.5250  -15.4375    0.0000 C   0  0
   -3.1500  -15.7917    0.0000 C   0  0
   -3.7833  -11.1917    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  2  0
  7  3  1  0
  8 15  1  0
  9 11  1  0
 10  6  1  0
 11  7  2  0
 12  2  1  0
 13  9  1  0
 14 13  1  0
 15 14  1  0
 16  4  2  0
 17  5  1  0
 18  5  2  0
 19  4  1  0
 20  8  1  0
 21  8  1  0
 22 12  1  0
 23 16  1  0
 24 17  2  0
 25 18  1  0
 26 19  2  0
 27 26  1  0
 28 25  2  0
  9 10  2  0
 27 23  2  0
 28 24  1  0
M  END

><pIC50 value against TTDS00250>
7.92445303860747

><pIC50 value against TTDS00242>
8.07572071393812

$$$$

          11280715442D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.3583   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4375   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -1.6792    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  3  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  6  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 15  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  7  1  0     0  0
  4  5  1  0     0  0
 10 13  1  0     0  0
  9 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
6.96257350205938

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    9.7027  -14.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7016  -15.4148    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4164  -15.8277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4146  -14.1747    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1300  -14.5838    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1348  -15.4103    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9223  -15.6611    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042  -14.9896    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9145  -14.3239    0.0000 N   0  0  3  0  0  0           0  0  0
   12.1818  -16.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9868  -15.8268    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1648  -13.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6092  -12.9280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8624  -12.1448    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3076  -11.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5006  -11.7113    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2516  -12.5022    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8081  -13.1084    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2272  -14.9842    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6433  -15.6979    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4675  -15.6934    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8766  -14.9760    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4555  -14.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6327  -14.2696    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7016  -14.9700    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9442  -11.1022    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1935  -10.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9992  -10.1384    0.0000 C   0  0  1  0  0  0           0  0  0
   11.2485   -9.3520    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0321   -9.0888    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0262   -8.2638    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2397   -8.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7597   -8.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5556  -10.7475    0.0000 C   0  0  0  0  0  0           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
 18 13  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  2 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  8 19  1  0     0  0
 22 25  1  0     0  0
  9 12  1  0     0  0
 16 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 15 16  2  0     0  0
 28 34  1  1     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715452D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.0750    0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -1.4250    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.6167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 17  2  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
 18 15  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.34678748622466

><pIC50 value against TTDS00242>
5.33236029394359

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.6625    1.8250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6625    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9500    1.4208    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9500    0.5875    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3833    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.1500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2333    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2000    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8 13  1  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11  6  2  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 12  1  0     0  0
 21 25  1  0     0  0
 22 18  2  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 20 31  1  6     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
  2  4  1  0     0  0
 22 11  1  0     0  0
 21 26  2  0     0  0
 19 24  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.63827216398241

><pIC50 value against TTDS00242>
8.63827216398241

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    2.3375   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0542   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7667   -3.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3417   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -4.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6167   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.0875    0.0000 F   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
    5.1917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  4  8  1  6     0  0
  5  9  1  6     0  0
 10  7  1  0     0  0
 11 27  1  0     0  0
 12  6  2  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 23  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 10  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 13 12  1  0     0  0
  5  4  1  0     0  0
 21 19  2  0     0  0
 24 20  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.74472749489669

><pIC50 value against TTDS00242>
9

$$$$

          11290712382D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -4.0719  -14.1962    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0729  -15.0234    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3586  -15.4362    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3603  -13.7834    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6454  -14.1927    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6468  -15.0254    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9304  -15.4407    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2079  -15.0279    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2066  -14.1952    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9276  -13.7752    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9329  -16.2657    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3589  -16.2612    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7864  -13.7839    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3626  -12.9584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4910  -13.7846    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2214  -14.2008    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9366  -13.7909    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9392  -12.9650    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2208  -12.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4914  -12.9631    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542  -12.5535    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6493  -12.5439    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6516  -11.7189    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9382  -11.3045    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9406  -10.4794    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2272  -10.0649    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2296   -9.2399    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5163   -8.8254    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5185   -8.0005    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1947   -7.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1925   -6.7610    0.0000 C   0  0  0  0  0  0           0  0  0
  9 15  1  6     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  4  1  1  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
  7  8  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8  9  1  0     0  0
 18 21  1  0     0  0
  9 10  1  0     0  0
 14 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  7 11  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  1 13  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
  4 14  1  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.37571790416433

><pIC50 value against TTDS00242>
5.99267904707726

$$$$

          11280715332D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
    5.3250   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250   -8.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -8.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -8.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -9.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0375   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.4750    0.0000 C   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
    2.4917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 24  2  0     0  0
 19 26  1  0     0  0
 20 17  1  0     0  0
 21 39  1  0     0  0
 22 38  1  0     0  0
 23 18  1  0     0  0
 24 30  1  0     0  0
 25 28  2  0     0  0
 26 31  2  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 21  2  0     0  0
 31 22  1  0     0  0
 32 16  1  0     0  0
 33 20  1  0     0  0
 34 19  1  0     0  0
 35 10  1  0     0  0
 36 35  1  0     0  0
 37 10  1  0     0  0
 38 32  1  0     0  0
 39 36  1  0     0  0
 40 33  2  0     0  0
 41 33  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
  8 13  1  0     0  0
  5  3  2  0     0  0
 19 27  2  0     0  0
 18 25  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.95860731484177

><pIC50 value against TTDS00242>
5.97881070093006

$$$$

          11280715542D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    9.8653   -4.7332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5789   -4.3191    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2918   -4.7300    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2961   -5.5549    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0806   -5.8057    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0736   -4.4711    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5633   -5.1370    0.0000 C   0  0  3  0  0  0           0  0  0
   13.3819   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7168   -4.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2310   -3.6243    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4063   -3.7142    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5635   -2.8743    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5805   -5.9734    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8608   -5.5599    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2505   -6.1156    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5874   -6.8704    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4094   -6.7795    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9681   -5.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9179   -3.0479    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7410   -5.7747    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2492   -2.2949    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7629   -1.6315    0.0000 C   0  0  0  0  0  0           0  0  0
  3  2  1  0     0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  6  7  1  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  7 18  1  0     0  0
 11 19  1  0     0  0
 18 20  1  0     0  0
  1 14  1  0     0  0
 19 21  1  0     0  0
 13  4  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
6.45345733652187

$$$$

  SciTegic01161211252D

 24 26  0  0  0  0            999 V2000
    3.6861   -8.6375    0.0000 C   0  0
    3.6849   -9.4648    0.0000 C   0  0
    4.3997   -9.8777    0.0000 C   0  0
    4.3979   -8.2247    0.0000 C   0  0
    2.9715   -8.2251    0.0000 O   0  0
    5.1133   -8.6338    0.0000 C   0  0
    5.1167   -9.4623    0.0000 C   0  0
    5.8319   -9.8713    0.0000 C   0  0
    6.5483   -9.4564    0.0000 C   0  0
    5.8261   -8.2184    0.0000 O   0  0
    6.5422   -8.6280    0.0000 C   0  0
    5.8342  -10.6963    0.0000 O   0  0
    7.2543   -8.2114    0.0000 C   0  0
    7.9712   -8.6198    0.0000 F   0  0
    7.2496   -7.3864    0.0000 F   0  0
    7.9667   -7.7917    0.0000 F   0  0
    7.2646   -9.8658    0.0000 O   0  0
    7.2682  -10.6908    0.0000 C   0  0
    6.5553  -11.1016    0.0000 C   0  0
    6.5585  -11.9258    0.0000 C   0  0
    7.2753  -12.3360    0.0000 C   0  0
    7.9903  -11.9160    0.0000 C   0  0
    7.9836  -11.0931    0.0000 C   0  0
    5.8456  -12.3411    0.0000 C   0  0
  1  5  1  0
  8 12  2  0
  6  7  1  0
 11 13  1  0
  2  3  1  0
 13 14  1  0
  3  7  2  0
 13 15  1  0
  1  2  2  0
 13 16  1  0
  6  4  2  0
  9 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9 11  2  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
  6 10  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 10 11  1  0
 20 24  1  0
M  END

><pIC50 value against TTDS00250>
7.14874165128093

><pIC50 value against TTDS00242>
6.63638802010786

$$$$

          11280715522D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    8.9388  -10.1552    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9376  -10.9786    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6491  -11.3895    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6473   -9.7445    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3592  -10.1516    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3627  -10.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0783  -11.3900    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7953  -10.9748    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0716   -9.7318    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7938  -10.1451    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7858   -8.4838    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0644   -8.9020    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5081   -8.8971    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5080   -9.7262    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2249  -10.1392    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9423   -9.7240    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9384   -8.8916    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2209   -8.4825    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6473   -8.4775    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5070  -11.3842    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5050  -12.2048    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2158  -12.6141    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9272  -12.2024    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9232  -11.3771    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2119  -10.9716    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2263  -11.3885    0.0000 O   0  0  0  0  0  0           0  0  0
 13 11  1  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  9  1  0     0  0
 15 16  2  0     0  0
  6  7  1  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 10  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
  8 20  1  0     0  0
  5  4  2  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 10 14  1  0     0  0
  2 26  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
7.61978875828839

$$$$

  SciTegic11081109562D

 19 21  0  0  0  0            999 V2000
    1.1375   -0.0292    0.0000 C   0  0
    1.1375   -1.3625    0.0000 N   0  0
    0.6500   -0.6958    0.0000 C   0  0
    0.8833    0.7542    0.0000 C   0  0
    1.9208   -0.2833    0.0000 C   0  0
   -0.6917    3.2833    0.0000 N   0  3
    1.9208   -1.1083    0.0000 C   0  0
    0.0750    0.9292    0.0000 C   0  0
    0.1167    3.1083    0.0000 C   0  0
   -1.2417    2.6667    0.0000 C   0  0
   -0.1792    1.7125    0.0000 C   0  0
   -0.9458    4.0625    0.0000 C   0  0
   -0.1750   -0.6958    0.0000 C   0  0
    0.3708    2.3250    0.0000 C   0  0
   -0.9875    1.8833    0.0000 C   0  0
    2.6375    0.1292    0.0000 C   0  0
    2.6375   -1.5208    0.0000 C   0  0
    3.3500   -0.2833    0.0000 C   0  0
    3.3500   -1.1083    0.0000 C   0  0
  2  3  1  0
  3  1  2  0
  4  1  1  0
  5  1  1  0
  6  9  2  0
  7  5  2  0
  8  4  2  3
  9 14  1  0
 10 15  2  0
 11  8  1  0
 12  6  1  0
 13  3  1  0
 14 11  2  0
 15 11  1  0
 16  5  1  0
 17  7  1  0
 18 16  2  0
 19 17  2  0
  2  7  1  0
 19 18  1  0
  6 10  1  0
M  CHG  1   6   1
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  CDK    5/12/10,14:52

 19 20  0  0  0  0  0  0  0  0999 V2000
   10.7319  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -13.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4456  -14.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1620  -13.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1591  -12.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4438  -12.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721  -12.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5881  -12.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3010  -12.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0154  -12.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7278  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252  -11.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0041  -11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2947  -11.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4375  -11.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159  -14.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000  -13.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9958  -13.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5821  -14.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.49485002168009

><pIC50 value against TTDS00242>
7.97061622231479

$$$$

          11280715532D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    6.0933   -9.1447    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0921   -9.9703    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8033  -10.3822    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8014   -8.7328    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5178   -9.1407    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5184   -9.9657    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3032  -10.2202    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3023   -8.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7866   -9.5579    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6067   -9.4754    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9491   -8.7212    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4648   -8.0485    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6382   -8.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8035   -7.2985    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3787  -10.3808    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1904  -10.2650    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1565   -7.4627    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7756  -10.9759    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1840  -11.6905    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  2  3  2  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.95860731484177

><pIC50 value against TTDS00242>
6.34198860334289

$$$$

  SciTegic01161211252D

 37 42  0  0  0  0            999 V2000
   15.9656  -19.1538    0.0000 C   0  0
   15.9645  -19.9800    0.0000 C   0  0
   16.6782  -20.3921    0.0000 C   0  0
   16.6764  -18.7417    0.0000 C   0  0
   17.3907  -19.1502    0.0000 C   0  0
   17.3941  -19.9819    0.0000 C   0  0
   18.1122  -20.3926    0.0000 O   0  0
   18.8315  -19.9761    0.0000 C   0  0  1  0  0  0
   19.3499  -17.3401    0.0000 O   0  0
   18.8289  -19.1491    0.0000 C   0  0
   18.1053  -18.7291    0.0000 C   0  0
   17.9774  -17.8654    0.0000 C   0  0
   18.5272  -17.2790    0.0000 C   0  0
   19.8417  -17.9962    0.0000 C   0  0
   19.6087  -18.8307    0.0000 C   0  0
   20.2143  -19.4477    0.0000 C   0  0
   21.0530  -19.2313    0.0000 C   0  0
   21.2828  -18.3925    0.0000 C   0  0
   20.6757  -17.7792    0.0000 C   0  0
   22.1242  -18.1718    0.0000 O   0  0
   19.5457  -20.3863    0.0000 C   0  0
   19.5440  -21.2102    0.0000 C   0  0
   20.2574  -21.6203    0.0000 C   0  0
   20.9708  -21.2068    0.0000 C   0  0
   20.9663  -20.3788    0.0000 C   0  0
   20.2523  -19.9724    0.0000 C   0  0
   21.6857  -21.6161    0.0000 O   0  0
   22.3976  -21.2018    0.0000 C   0  0
   15.2508  -20.3912    0.0000 O   0  0
   23.1124  -21.6110    0.0000 C   0  0
   23.8243  -21.1967    0.0000 C   0  0
   24.5391  -21.6060    0.0000 N   0  0
   24.5380  -22.4288    0.0000 C   0  0
   25.2487  -22.8381    0.0000 C   0  0
   25.9630  -22.4271    0.0000 C   0  0
   25.9621  -21.6025    0.0000 C   0  0
   25.2468  -21.1887    0.0000 C   0  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  1
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13  9  1  0
  2 29  1  0
 10 11  2  0
 28 30  1  0
  3  6  2  0
 30 31  1  0
  1  2  2  0
 31 32  1  0
 32 33  1  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00250>
7.50863830616573

><pIC50 value against TTDS00242>
7.65757731917779

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -4.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  6  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11 21  1  0     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 23  1  0     0  0
 19  9  1  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 19  2  0     0  0
 25 22  1  0     0  0
 26 29  1  0     0  0
 27 11  1  0     0  0
 28 17  1  0     0  0
 29 32  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
 34 30  2  0     0  0
 35 33  2  0     0  0
 11 20  1  0     0  0
  5  4  1  0     0  0
  9 10  2  0     0  0
 24 22  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.76955107862173

><pIC50 value against TTDS00242>
6

$$$$

  CDK    9/16/09,9:57

 33 37  0  0  0  0  0  0  0  0999 V2000
   -4.0052   -4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -5.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -6.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -5.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -6.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -4.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -6.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -6.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -7.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -8.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -7.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -7.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -8.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -8.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -8.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -7.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -9.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -9.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681  -10.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -8.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -4.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370  -10.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067  -10.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555  -11.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306  -11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  8 18  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  5  2  0  0  0  0 
 15 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
8.53760200210104

><pIC50 value against TTDS00242>
8.07572071393812

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.0792   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -1.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    2.9958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -2.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3750    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 27  1  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 23  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  3  5  2  0     0  0
 31 15  2  0     0  0
 19 21  2  0     0  0
 16 17  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.7989999999999999

><pIC50 value against TTDS00242>
8.347

$$$$

  SciTegic01161211252D

 36 41  0  0  0  0            999 V2000
   15.6023  -26.4360    0.0000 C   0  0
   15.6012  -27.2621    0.0000 C   0  0
   16.3148  -27.6743    0.0000 C   0  0
   16.3130  -26.0240    0.0000 C   0  0
   17.0272  -26.4324    0.0000 C   0  0
   17.0306  -27.2642    0.0000 C   0  0
   17.7487  -27.6748    0.0000 O   0  0
   18.4679  -27.2583    0.0000 C   0  0  2  0  0  0
   18.9863  -24.6226    0.0000 O   0  0
   18.4653  -26.4313    0.0000 C   0  0
   17.7418  -26.0113    0.0000 C   0  0
   17.6139  -25.1478    0.0000 C   0  0
   18.1636  -24.5615    0.0000 C   0  0
   19.4780  -25.2786    0.0000 C   0  0
   19.2450  -26.1130    0.0000 C   0  0
   19.8505  -26.7298    0.0000 C   0  0
   20.6892  -26.5135    0.0000 C   0  0
   20.9190  -25.6748    0.0000 C   0  0
   20.3119  -25.0615    0.0000 C   0  0
   21.7602  -25.4541    0.0000 O   0  0
   19.1820  -27.6685    0.0000 C   0  0
   19.1803  -28.4922    0.0000 C   0  0
   19.8937  -28.9023    0.0000 C   0  0
   20.6070  -28.4889    0.0000 C   0  0
   20.6025  -27.6609    0.0000 C   0  0
   19.8886  -27.2545    0.0000 C   0  0
   14.8875  -27.6733    0.0000 O   0  0
   21.3135  -27.2450    0.0000 O   0  0
   22.0292  -27.6527    0.0000 C   0  0
   22.7400  -27.2368    0.0000 C   0  0
   23.4558  -27.6445    0.0000 N   0  0
   23.4560  -28.4669    0.0000 C   0  0
   24.1675  -28.8745    0.0000 C   0  0
   24.8809  -28.4621    0.0000 C   0  0
   24.8781  -27.6375    0.0000 C   0  0
   24.1620  -27.2253    0.0000 C   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 18 19  2  0
 19 14  1  0
  5  4  2  0
 18 20  1  0
  4  1  1  0
  8 21  1  6
  5  6  1  0
 21 22  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 14  9  1  0
 24 25  1  0
 15 10  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
  2 27  1  0
 12 13  1  0
 25 28  1  0
 13  9  1  0
 28 29  1  0
 10 11  2  0
 29 30  1  0
  3  6  2  0
 30 31  1  0
 31 32  1  0
  1  2  2  0
 14 15  2  0
  5 11  1  0
 15 16  1  0
  6  7  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00250>
6.69897000433602

><pIC50 value against TTDS00242>
6.72124639904717

$$$$

          05080814032D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    9.5775  -19.5936    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5762  -20.4212    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2892  -20.8341    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2872  -19.1808    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0054  -19.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0105  -20.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7986  -20.6673    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2807  -19.9952    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7904  -19.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1018  -19.9898    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5181  -20.7034    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3424  -20.6986    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7512  -19.9810    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3298  -19.2668    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5070  -19.2751    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0404  -18.5430    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8463  -18.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4021  -18.9762    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0963  -17.5803    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9023  -17.4038    0.0000 C   0  0  1  0  0  0           0  0  0
   14.1523  -16.6176    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4581  -18.0135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9581  -16.4410    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2083  -15.6549    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0134  -15.4822    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2635  -14.6968    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7075  -14.0862    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8980  -14.2663    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6516  -15.0513    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9564  -13.2997    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2891  -21.6591    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5746  -22.0715    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8602  -21.6590    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1457  -22.0714    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4312  -21.6588    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4351  -20.8354    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7247  -20.4229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0078  -20.8319    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0057  -21.6578    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7205  -22.0749    0.0000 C   0  0  0  0  0  0           0  0  0
 17 19  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  1     0  0
 10 11  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  3  6  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  1  2  2  0     0  0
 27 30  1  0     0  0
 14 15  2  0     0  0
  3 31  1  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  8 10  1  0     0  0
 32 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
  9 16  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 35 40  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.48811663902113

><pIC50 value against TTDS00242>
7.16115090926274

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.9625   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  7  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  6  3  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  3  1  0     0  0
 13 11  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
  9  3  2  0     0  0
 12 13  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.22184874961636

><pIC50 value against TTDS00242>
6.96257350205938

$$$$

          11280715482D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8000    0.0458    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  8  2  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9 12  2  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 10  3  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19  3  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
  4 11  2  0     0  0
 20 15  1  0     0  0
  3  9  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.1249387366083

><pIC50 value against TTDS00242>
5.31695296176115

$$$$

  SciTegic10041218042D

 32 36  0  0  1  0            999 V2000
    9.0848   -6.2999    0.0000 C   0  0  1  0  0  0
    9.8087   -5.8833    0.0000 C   0  0  1  0  0  0
    8.3693   -5.8820    0.0000 C   0  0  1  0  0  0
    9.0971   -7.1259    0.0000 C   0  0  1  0  0  0
    7.6619   -7.1246    0.0000 C   0  0
    9.8047   -5.0614    0.0000 C   0  0  2  0  0  0
    7.6578   -6.2985    0.0000 C   0  0
    8.3774   -7.5425    0.0000 C   0  0
    9.8126   -7.5355    0.0000 S   0  0
    9.0892   -4.6393    0.0000 C   0  0
    8.3736   -5.0558    0.0000 C   0  0
   10.5861   -6.1423    0.0000 C   0  0
    6.9424   -5.8889    0.0000 C   0  0
    6.9505   -7.5495    0.0000 C   0  0
   10.5921   -4.8072    0.0000 C   0  0  2  0  0  0
   11.0793   -5.4765    0.0000 C   0  0
    9.8208   -8.3616    0.0000 C   0  0
    8.3814   -8.3686    0.0000 O   0  0
    6.2350   -7.1399    0.0000 C   0  0
    6.2309   -6.3055    0.0000 C   0  0
    9.8247  -10.0180    0.0000 C   0  0
    9.7470   -4.3565    0.0000 C   0  0
    9.8288  -10.8441    0.0000 Br  0  0
   10.8511   -4.0173    0.0000 O   0  0
    9.0969   -8.7782    0.0000 C   0  0
   10.5363   -8.7711    0.0000 C   0  0
   10.5403   -9.5972    0.0000 C   0  0
    9.1009   -9.6085    0.0000 C   0  0
    5.5194   -7.5564    0.0000 O   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  8  1  0
  6  2  1  0
  7  3  1  0
  8  4  1  0
  4  9  1  6
 10 11  1  0
 11  3  1  0
 12  2  1  0
 13  7  2  0
 14  5  2  0
 15  6  1  0
 16 12  1  0
 17  9  1  0
 18  8  1  0
 19 14  1  0
 20 13  1  0
 21 27  1  0
  6 22  1  1
 23 21  1  0
 15 24  1  1
 25 17  2  0
 26 17  1  0
 27 26  2  0
 28 25  1  0
 29 19  1  0
  7  5  1  0
 10  6  1  0
 15 16  1  0
 20 19  2  0
 21 28  2  0
  3 30  1  6
  1 31  1  1
  2 32  1  6
M  END

><pIC50 value against TTDS00250>
7.20065945054642

><pIC50 value against TTDS00242>
8.15490195998574

$$$$

          11280715262D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.5792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  9  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 16  2  0     0  0
 21 18  1  0     0  0
  3 10  2  0     0  0
 21 19  2  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.56863623584101

><pIC50 value against TTDS00242>
9.82390874094432

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.6598  -18.7144    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3756  -19.1269    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3756  -19.9519    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6598  -20.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9481  -19.9519    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2322  -20.3644    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4837  -19.9519    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4837  -19.1269    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2322  -18.7144    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9481  -19.1269    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6598  -21.1894    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0915  -20.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8032  -19.9519    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5191  -20.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5191  -21.1894    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8032  -21.6019    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0915  -21.1894    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2349  -21.6019    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2322  -21.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4837  -21.6019    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1995  -18.7144    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 12 17  2  0     0  0
 15 18  1  0     0  0
  3 12  1  0     0  0
 19 20  1  0     0  0
  6 19  1  0     0  0
  8 21  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.61978875828839

><pIC50 value against TTDS00242>
6.91721462968355

$$$$

          11280715442D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -0.2083   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.79588001734407

><pIC50 value against TTDS00242>
8.16749108729376

$$$$

          11280715532D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    0.6294   -9.8626    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6281  -10.6881    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3394  -11.1001    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -9.4507    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0538   -9.8585    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0544  -10.6835    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8392  -10.9380    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8383   -9.6032    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3226  -10.2758    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1428  -10.1933    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4850   -9.4391    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0008   -8.7664    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1742   -8.8478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3396   -8.0164    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0852  -11.0987    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7264  -10.9828    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6925   -8.1806    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3117  -11.6936    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 13 17  1  0     0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
5.91721462968355

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.5792   -2.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8542   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4292   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.3667    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 13  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12 23  1  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 19  1  0     0  0
 23 25  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28  9  2  0     0  0
 29  9  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 33 34  2  0     0  0
  4  5  1  0     0  0
 19 21  1  0     0  0
 18 17  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.73282827159699

><pIC50 value against TTDS00242>
8.2839966563652

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.6139   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6151   -5.3898    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9003   -5.8027    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9021   -4.1497    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1867   -4.5588    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1819   -5.3853    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6056   -5.6361    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0876   -4.9646    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5978   -4.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8481   -3.5128    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6541   -3.3366    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2925   -2.9030    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5457   -2.1198    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0091   -1.5102    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8160   -1.6863    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0651   -2.4772    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5086   -3.0834    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3724   -1.0772    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -4.9597    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3266   -5.6729    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1509   -5.6684    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5600   -4.9510    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1388   -4.2366    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3160   -4.2446    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3849   -4.9450    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3299   -5.8018    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1232   -0.2907    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6796    0.3184    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4303    1.1048    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6520    1.3680    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6579    2.1930    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4444    2.4423    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9244    1.7713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4853    0.1411    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  7  8  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
  8 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  1  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 22 25  1  0     0  0
 10 12  1  0     0  0
  2 26  1  0     0  0
  2  3  2  0     0  0
 18 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 29 30  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
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 15 16  2  0     0  0
 28 34  1  6     0  0
M  END

><pIC50 value against TTDS00250>
8.58502665202918

><pIC50 value against TTDS00242>
9.69897000433602

$$$$

  SciTegic10041218112D

 66 71  0  0  1  0            999 V2000
   14.1629   -8.3466    0.0000 C   0  0
   15.2559   -9.2724    0.0000 C   0  0
    9.8189   -5.0513    0.0000 C   0  0  1  0  0  0
    9.8116   -5.8958    0.0000 C   0  0  2  0  0  0
   14.7043   -7.7075    0.0000 C   0  0
   14.4468   -9.1195    0.0000 C   0  0
   15.5343  -10.0517    0.0000 N   0  0
   15.7972   -8.6333    0.0000 C   0  0
    9.0881   -6.3094    0.0000 C   0  0  1  0  0  0
   15.5188   -7.8540    0.0000 C   0  0
   16.3488  -10.1982    0.0000 C   0  0
    8.3643   -5.8938    0.0000 C   0  0  1  0  0  0
   13.7094  -11.9858    0.0000 C   0  0
    7.6445   -6.3159    0.0000 C   0  0
   13.4309  -11.2065    0.0000 C   0  0
   10.6206   -4.7918    0.0000 C   0  0  2  0  0  0
   10.6091   -6.1596    0.0000 C   0  0
   14.5271  -12.1350    0.0000 C   0  0  1  0  0  0
    7.6512   -7.1505    0.0000 C   0  0
   15.3382  -11.2358    0.0000 C   0  0
    9.0887   -4.6304    0.0000 C   0  0
   11.1084   -5.4794    0.0000 C   0  0  1  0  0  0
   16.6336  -10.9829    0.0000 C   0  0
   12.6101  -11.0546    0.0000 C   0  0  2  0  0  0
   14.6949  -11.4703    0.0000 O   0  0
    8.3598   -5.0503    0.0000 C   0  0
   13.4274   -8.1847    0.0000 C   0  0
   12.3316  -10.2753    0.0000 C   0  0  1  0  0  0
   11.7016   -9.7361    0.0000 C   0  0  1  0  0  0
    9.0953   -7.1497    0.0000 C   0  0
    6.9175   -5.8977    0.0000 C   0  0
   16.1656  -12.4362    0.0000 C   0  0
   13.9108   -9.7523    0.0000 O   0  0
   16.0913  -11.6102    0.0000 C   0  0
   16.8965   -9.5645    0.0000 O   0  0
    8.3718   -7.5633    0.0000 C   0  0
   16.0547   -7.2213    0.0000 O   0  0
    6.9218   -7.5644    0.0000 C   0  0
   14.8056  -12.9143    0.0000 C   0  0  1  0  0  0
   11.9997   -8.7427    0.0000 C   0  0
   15.6582  -10.7220    0.0000 O   0  0
   14.4172   -6.9319    0.0000 N   0  0
   15.6264  -13.0662    0.0000 C   0  0
   12.8976   -8.7129    0.0000 C   0  0  1  0  0  0
   12.3483   -6.2058    0.0000 C   0  0
   13.1800   -6.2023    0.0000 C   0  0
   15.3912  -11.9119    0.0000 N   0  0
    6.2066   -7.1453    0.0000 C   0  0
   10.8827   -4.0093    0.0000 O   0  0
    6.2031   -6.3135    0.0000 C   0  0
    9.8064   -4.2173    0.0000 C   0  0
   13.0144   -9.7998    0.0000 O   0  0
   10.9066   -9.9683    0.0000 O   0  0
   11.9406   -5.4818    0.0000 C   0  0
   13.1734  -12.6185    0.0000 C   0  0
   14.2696  -13.5470    0.0000 O   0  0
    5.4889   -7.5583    0.0000 O   0  0
   13.5877   -6.9263    0.0000 C   0  0
   17.4481  -11.1294    0.0000 C   0  0
   12.0741  -11.6873    0.0000 C   0  0
   13.5304   -9.2489    0.0000 C   0  0
   10.3117   -9.3876    0.0000 C   0  0
   13.4547  -13.3946    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  6  1  0
  3 16  1  0
  4 17  1  0
  5  1  2  0
  6  1  1  0
  7  2  1  0
  8  2  2  0
  9  4  1  0
 10  5  1  0
 11  7  1  0
 12  9  1  0
 13 15  2  0
 14 12  1  0
 15 24  1  0
 16 22  1  0
 17 22  1  0
 18 13  1  0
 19 36  1  0
 20 25  1  0
 21  3  1  0
 22 54  1  6
 23 11  1  0
 24 28  1  0
 18 25  1  1
 26 21  1  0
 27  1  1  0
 28 29  1  0
 29 40  1  0
 30  9  1  0
 31 14  2  0
 32 34  1  0
 33  6  2  0
 34 23  2  0
 35 11  2  0
 36 30  1  0
 37 10  2  0
 38 19  2  0
 39 43  1  0
 40 44  1  0
 41 20  2  0
 42  5  1  0
 43 32  2  0
 44 27  1  0
 45 46  2  0
 46 58  1  0
 47 20  1  0
 48 38  1  0
 16 49  1  1
 50 31  1  0
  3 51  1  1
 28 52  1  1
 29 53  1  6
 54 45  1  0
 55 13  1  0
 39 56  1  1
 57 48  1  0
 58 42  1  0
 59 23  1  0
 24 60  1  1
 44 61  1  6
 62 53  1  0
 63 56  1  0
 10  8  1  0
 18 39  1  0
  4  3  1  0
 26 12  1  0
 19 14  1  0
 48 50  2  0
 12 64  1  6
  9 65  1  1
  4 66  1  6
M  END

><pIC50 value against TTDS00250>
7.09691001300806

><pIC50 value against TTDS00242>
7.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
   -5.8176   -4.4580    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8189   -5.2836    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1076   -5.6955    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1096   -4.0462    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3932   -4.4540    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3926   -5.2790    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6078   -5.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6087   -4.1986    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1244   -4.8713    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3042   -4.7888    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9620   -4.0346    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4462   -3.3619    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2728   -3.4433    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1074   -2.6118    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.5322   -5.6941    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7206   -5.5782    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1353   -6.2891    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7271   -7.0038    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
  8 13  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
  2 15  1  0     0  0
  7  9  1  0     0  0
  9 16  1  0     0  0
  8  5  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.66154350639539

><pIC50 value against TTDS00242>
5.59687947882418

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
    1.2226   -0.6421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2226    0.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9370    0.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2064    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0643    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    1.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8650    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
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 13 14  2  0  0  0  0
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 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 33 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
8.82390874094432

><pIC50 value against TTDS00242>
8.82390874094432

$$$$

          11280715472D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    1.0667   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    0.8583    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  7  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  9  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 15  2  0     0  0
  4  3  1  0     0  0
 17 16  1  0     0  0
 11 10  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.42712839779952

><pIC50 value against TTDS00242>
5.87127771566157

$$$$

          11280715512D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.9092   -5.8539    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6240   -6.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6240   -7.0897    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9092   -7.5016    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1943   -7.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4836   -7.5016    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2313   -7.0897    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2313   -6.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4836   -5.8539    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1943   -6.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9092   -8.3255    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3347   -5.8539    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3347   -5.0301    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0496   -4.6182    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3347   -7.5016    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0496   -7.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7646   -7.5016    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7646   -8.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0496   -8.7374    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3347   -8.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4794   -8.7374    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9461   -5.8539    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4836   -8.3255    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
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  3  4  1  0     0  0
  4  5  1  0     0  0
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  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  4 11  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  2 12  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
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 18 21  1  0     0  0
  3 15  1  0     0  0
  8 22  1  0     0  0
  6 23  1  0     0  0
M  END

><pIC50 value against TTDS00250>
5.49160496686695

><pIC50 value against TTDS00242>
5.27043027369803

$$$$

          11280715082D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    1.7667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 16  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
  7  8  1  0     0  0
  5  3  2  0     0  0
 16 18  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8.09691001300806

><pIC50 value against TTDS00242>
8.09691001300806

$$$$

  SciTegic03291108492D

 28 31  0  0  0  0            999 V2000
   -0.3113   -3.3895    0.0000 O   0  0
    3.2611   -1.3270    0.0000 O   0  0
    2.5466   -0.0895    0.0000 O   0  0
    5.4045   -0.0895    0.0000 O   0  0
    6.8334   -0.9145    0.0000 O   0  0
   -1.0257   -2.1520    0.0000 N   0  0
   -0.3113   -0.9145    0.0000 N   0  0
    0.4032   -2.1520    0.0000 C   0  0
    0.4032   -1.3270    0.0000 C   0  0
   -0.3113   -2.5645    0.0000 C   0  0
   -1.0257   -1.3270    0.0000 C   0  0
    1.8321   -1.3270    0.0000 C   0  0
    1.1177   -0.9145    0.0000 C   0  0
    1.1177   -2.5645    0.0000 C   0  0
   -1.8104   -2.4069    0.0000 C   0  0
   -1.8104   -1.0720    0.0000 C   0  0
    1.8321   -2.1520    0.0000 C   0  0
    2.5466   -0.9145    0.0000 C   0  0
   -2.2953   -1.7395    0.0000 C   0  0
    4.6900   -1.3270    0.0000 C   0  0
    5.4045   -0.9145    0.0000 C   0  0
    6.1190   -1.3270    0.0000 C   0  0
    3.9756   -0.9145    0.0000 C   0  0
    4.6900   -2.1520    0.0000 C   0  0
    6.1190   -2.1520    0.0000 C   0  0
    5.4045   -2.5645    0.0000 C   0  0
    6.1190    0.3230    0.0000 C   0  0
    6.8334   -0.0895    0.0000 C   0  0
  1 10  2  0
  2 18  1  0
  2 23  1  0
  3 18  2  0
  4 21  1  0
  4 27  1  0
  5 22  1  0
  5 28  1  0
  6 10  1  0
  6 11  1  0
  6 15  1  0
  7  9  1  0
  7 11  2  0
  8  9  1  0
  8 10  1  0
  8 14  2  0
  9 13  2  0
 11 16  1  0
 12 13  1  0
 12 17  2  0
 12 18  1  0
 14 17  1  0
 15 19  1  0
 16 19  1  0
 20 21  2  0
 20 23  1  0
 20 24  1  0
 21 22  1  0
 22 25  2  0
 24 26  2  0
 25 26  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

  SciTegic03291108532D

 25 27  0  0  0  0            999 V2000
    0.5716    3.7902    0.0000 S   0  0
   -3.6682   -0.4072    0.0000 S   0  0
    0.1591    4.5047    0.0000 O   0  0
    0.9841    3.0758    0.0000 O   0  0
   -1.5718    0.9027    0.0000 O   0  0
    1.2861    4.2027    0.0000 N   0  0
   -2.2863    2.1402    0.0000 N   0  0
   -0.1429    3.3777    0.0000 C   0  0
   -0.1429    2.5527    0.0000 C   0  0
   -0.8573    3.7902    0.0000 C   0  0
    1.2861    5.0277    0.0000 C   0  0
    2.0005    3.7902    0.0000 C   0  0
   -1.5718    2.5527    0.0000 C   0  0
   -0.8573    2.1402    0.0000 C   0  0
   -1.5718    3.3777    0.0000 C   0  0
    2.0005    5.4402    0.0000 C   0  0
    2.7150    4.2027    0.0000 C   0  0
    2.7150    5.0277    0.0000 C   0  0
   -2.2863    1.3152    0.0000 C   0  0
   -3.0008    0.0777    0.0000 C   0  0
   -3.0008    0.9027    0.0000 C   0  0
   -2.3333   -0.4072    0.0000 C   0  0
    3.4295    5.4402    0.0000 C   0  0
   -3.4133   -1.1918    0.0000 C   0  0
   -2.5883   -1.1918    0.0000 C   0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1  8  1  0
  2 20  1  0
  2 24  1  0
  5 19  2  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
  7 19  1  0
  8  9  2  0
  8 10  1  0
  9 14  1  0
 10 15  2  0
 11 16  1  0
 12 17  1  0
 13 14  2  0
 13 15  1  0
 16 18  1  0
 17 18  1  0
 18 23  1  0
 19 21  1  0
 20 21  1  0
 20 22  2  0
 22 25  1  0
 24 25  2  0
M  END

><pIC50 value against TTDS00250>
6.89512262583724

><pIC50 value against TTDS00242>
5.02258096477287

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 23  0     1  0            999 V2000
   11.1897   -6.0231    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9024   -5.6099    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6186   -6.0195    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6188   -6.8468    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4057   -7.1022    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9042   -7.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1912   -6.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5769   -7.4006    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9102   -8.1549    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7305   -8.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4053   -5.7636    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8901   -6.4308    0.0000 C   0  0  1  0  0  0           0  0  0
   14.7082   -6.3438    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0428   -5.5903    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5530   -4.9229    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7365   -5.0133    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8850   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2987   -7.1410    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2482   -4.3472    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1246   -7.1422    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  6     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
  6  4  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.67778070526608

><pIC50 value against TTDS00242>
6.98296666070122

$$$$

          11280714572D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -0.4083   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -6.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1833   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7083   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125   -5.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10 21  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  3  4  1  0     0  0
 17 19  1  0     0  0
 15  7  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.52287874528034

><pIC50 value against TTDS00242>
8.52287874528034

$$$$

          02180811102D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   12.0769  -16.4110    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0757  -17.2360    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7904  -17.6453    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7884  -15.9972    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5037  -16.4070    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5075  -17.2383    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2224  -17.6459    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9432  -17.2318    0.0000 C   0  0  2  0  0  0           0  0  0
   15.6541  -17.6386    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6524  -18.4614    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3670  -18.8725    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0812  -18.4568    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0757  -17.6298    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3605  -17.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2149  -15.9833    0.0000 C   0  0  2  0  0  0           0  0  0
   14.9425  -16.3982    0.0000 C   0  0  1  0  0  0           0  0  0
   15.5598  -15.8369    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2119  -15.0749    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3829  -15.1677    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9362  -18.0558    0.0000 H   0  0  0  0  0  0           0  0  0
   15.6576  -16.8107    0.0000 H   0  0  0  0  0  0           0  0  0
   13.4936  -15.5657    0.0000 H   0  0  0  0  0  0           0  0  0
   17.7935  -18.8677    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3634  -17.6455    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
  1  2  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 15 19  1  0     0  0
  5  4  2  0     0  0
  8 20  1  6     0  0
  8  9  1  0     0  0
 16 21  1  6     0  0
  4  1  1  0     0  0
 15 22  1  6     0  0
  9 10  2  0     0  0
 12 23  1  0     0  0
  5  6  1  0     0  0
  2 24  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.72353819582676

><pIC50 value against TTDS00242>
7.38721614328026

$$$$

  SciTegic07061118172D

 17 18  0  0  0  0            999 V2000
    2.6109   -5.6658    0.0000 C   0  0
    2.6098   -6.4917    0.0000 C   0  0
    3.3235   -6.9039    0.0000 C   0  0
    3.3217   -5.2536    0.0000 C   0  0
    4.0359   -5.6621    0.0000 C   0  0
    4.0393   -6.4938    0.0000 C   0  0
    4.7573   -6.9044    0.0000 C   0  0
    5.4766   -6.4879    0.0000 C   0  0
    5.4731   -5.6562    0.0000 N   0  0
    4.7505   -5.2410    0.0000 C   0  0
    6.1851   -5.2422    0.0000 C   0  0
    6.8998   -5.6518    0.0000 C   0  0
    6.1826   -4.4185    0.0000 O   0  0
    6.9022   -6.4754    0.0000 Cl  0  0
    7.6118   -5.2378    0.0000 F   0  0
    7.6084   -6.0609    0.0000 F   0  0
    1.8962   -6.9030    0.0000 O   0  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  9 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  2  0
  3  6  2  0
 12 14  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 12 16  1  0
  4  1  1  0
  2 17  1  0
M  END

><pIC50 value against TTDS00250>
5.79588001734407

><pIC50 value against TTDS00242>
5.63827216398241

$$$$

          11280714562D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 24  1  0     0  0
 12  7  2  0     0  0
 13  6  2  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 26  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 11  1  0     0  0
 28 11  1  0     0  0
 29 12  1  0     0  0
 30 22  2  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  4  5  1  0     0  0
 33 29  2  0     0  0
 16 17  2  0     0  0
 18 20  1  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

  Mrv0541 04051115152D          

 20 21  0  0  0  0            999 V2000
    1.1090   -0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    3.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -3.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 12  1  0  0  0  0
 18 12  2  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00250>
10.698970004336

><pIC50 value against TTDS00242>
11.1549019599857

$$$$

  SciTegic01161211243D

 35 38  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
   -5.7486   -7.6082    0.0000 N   0  0
    3.3609   -2.8672    0.0000 O   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
   -3.3560    1.3452    0.0000 Cl  0  0
   16.4867   -1.5700    0.0000 Cl  0  0
   -1.8093   -7.1045    0.0000 O   0  0
   -4.2796   -7.9153    0.0000 C   0  0
    8.2762   -0.2625    0.0000 O   0  0
   -3.2783   -6.7973    0.0000 C   0  0
   -6.7510   -8.7241    0.0000 C   0  0
   -6.2141   -6.1821    0.0000 C   0  0
   -7.6817   -5.8722    0.0000 C   0  0
   -8.2186   -8.4141    0.0000 C   0  0
   -8.6840   -6.9882    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  2  0
  5  9  2  0
  6 10  1  0
  6 12  2  0
  7 13  1  0
  7 14  2  0
 10 15  2  0
 10 16  1  0
  8 17  1  0
  9 18  1  0
 17 18  2  0
 14 21  1  0
 19 21  2  0
 13 22  2  0
 19 22  1  0
 15 23  1  0
 20 23  2  0
 16 24  2  0
 20 24  1  0
 17 25  1  0
 20 27  1  0
 11 28  1  0
 19 29  1  0
 27 30  1  0
 28 30  1  0
 11 31  1  0
 11 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00250>
6

><pIC50 value against TTDS00242>
6

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.8500    1.8833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8500    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    1.4708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1333    0.6458    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5625    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2750    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.2625    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208    1.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    3.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  3  9  1  6     0  0
  4 10  1  6     0  0
 11 13  1  0     0  0
 12  6  2  0     0  0
 13 18  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19  8  1  0     0  0
 20 23  1  0     0  0
 21 25  1  0     0  0
 22 19  2  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27 19  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30 21  1  0     0  0
 11 31  1  6     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
 34 31  1  0     0  0
  2  4  1  0     0  0
 22 12  1  0     0  0
 21 26  2  0     0  0
 20 24  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.39794000867204

><pIC50 value against TTDS00242>
9.39794000867204

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    1.7917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  4  2  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 12  2  0     0  0
 17 11  2  0     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
  8  6  2  0     0  0
  5  9  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.71669877129645

><pIC50 value against TTDS00242>
5.82390874094432

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
   -0.8491  -22.0327    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8491  -22.8534    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2788  -22.8534    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5451  -23.2485    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9936  -23.2485    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0588  -21.7771    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5451  -21.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2788  -22.0327    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0588  -23.1019    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4077  -22.4468    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5451  -24.0797    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9936  -24.0797    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2788  -24.4939    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8491  -21.1868    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9936  -22.4321    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7012  -22.8534    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7012  -24.4939    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4192  -23.2485    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4192  -24.0797    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.1338  -24.4927    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0131  -21.0853    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7085  -22.0193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6504  -21.3562    0.0000 C   0  0  0  0  0  0           0  0  0
  1 14  1  1     0  0
  4  2  1  0     0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  3  5  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5 12  1  0     0  0
  5 15  1  1     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  8  7  1  0     0  0
 10  9  1  0     0  0
 13 11  1  0     0  0
 17 12  1  0     0  0
 13 12  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 19 18  1  0     0  0
 19 20  1  1     0  0
  2  1  1  0     0  0
  6 21  1  1     0  0
  1  6  1  0     0  0
 15 22  2  0     0  0
  1  7  1  0     0  0
  6 23  1  6     0  0
M  END

><pIC50 value against TTDS00250>
7.60205999132796

><pIC50 value against TTDS00242>
6.30627305107635

$$$$

  SciTegic10041218122D

 43 46  0  0  1  0            999 V2000
    9.0820   -6.3163    0.0000 C   0  0  1  0  0  0
    9.7992   -5.9081    0.0000 C   0  0  1  0  0  0
    7.6600   -7.1328    0.0000 C   0  0
    8.3750   -5.8966    0.0000 C   0  0  1  0  0  0
    8.3712   -7.5443    0.0000 C   0  0
    9.0801   -7.1361    0.0000 C   0  0  1  0  0  0
    9.8052   -5.0925    0.0000 C   0  0  2  0  0  0
    7.6661   -6.3130    0.0000 C   0  0
    9.0982   -4.6768    0.0000 C   0  0
    8.3769   -5.0768    0.0000 C   0  0
   10.5728   -6.1707    0.0000 C   0  0
   17.5863   -7.9797    0.0000 C   0  0
    6.9549   -5.9015    0.0000 C   0  0
    6.9511   -7.5410    0.0000 C   0  0
   10.5883   -4.8459    0.0000 C   0  0  2  0  0  0
    8.3693   -8.3641    0.0000 O   0  0
   18.2952   -7.5715    0.0000 N   0  0
   17.5844   -8.7995    0.0000 O   0  0
    9.7871   -7.5476    0.0000 S   0  0
   11.0587   -5.5136    0.0000 C   0  0
    6.2441   -7.1295    0.0000 C   0  0
    6.2460   -6.3098    0.0000 C   0  0
    9.7579   -4.0739    0.0000 C   0  0
   10.8468   -4.0723    0.0000 O   0  0
    5.5269   -7.5377    0.0000 O   0  0
   16.8751   -7.5682    0.0000 C   0  0
   19.0022   -7.9788    0.0000 C   0  0
   18.2847   -6.7517    0.0000 C   0  0
   10.5024   -7.9633    0.0000 C   0  0
   16.1662   -7.9764    0.0000 C   0  0
   19.7111   -7.5706    0.0000 C   0  0
   11.2113   -7.5551    0.0000 C   0  0
   20.4057   -7.9821    0.0000 C   0  0
   14.0432   -7.5616    0.0000 C   0  0
   14.7502   -7.9732    0.0000 C   0  0
   15.4591   -7.5649    0.0000 C   0  0
   11.9183   -7.9666    0.0000 C   0  0
   12.6273   -7.5584    0.0000 C   0  0
   13.3343   -7.9699    0.0000 C   0  0
   21.1271   -7.5739    0.0000 C   0  0
    8.3667   -6.7167    0.0000 H   0  0
    9.0792   -5.4792    0.0000 H   0  0
    9.7917   -6.7208    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4  1  1  0
  5  6  1  0
  6  1  1  0
  7  2  1  0
  8  4  1  0
  9 10  1  0
 10  4  1  0
 11  2  1  0
 12 26  1  0
 13  8  2  0
 14  3  2  0
 15  7  1  0
 16  5  2  0
 17 12  1  0
 18 12  2  0
  6 19  1  6
 20 11  1  0
 21 14  1  0
 22 13  1  0
  7 23  1  1
 15 24  1  1
 25 21  1  0
 26 30  1  0
 27 17  1  0
 28 17  1  0
 29 19  1  0
 30 36  1  0
 31 27  1  0
 32 29  1  0
 33 31  1  0
 34 39  1  0
 35 34  1  0
 36 35  1  0
 37 32  1  0
 38 37  1  0
 39 38  1  0
 40 33  1  0
  3  8  1  0
  9  7  1  0
 15 20  1  0
 21 22  2  0
  4 41  1  6
  1 42  1  1
  2 43  1  6
M  END

><pIC50 value against TTDS00250>
7.43179827593301

><pIC50 value against TTDS00242>
7.55284196865778

$$$$

  SciTegic03291108552D

 31 35  0  0  0  0            999 V2000
   -1.2592    1.9367    0.0000 S   0  0
   -7.0812    2.6755    0.0000 F   0  0
   -4.3464    1.8462    0.0000 O   0  0
    2.3329    5.4015    0.0000 O   0  0
   -0.8718    3.2141    0.0000 N   0  0
    0.2234    2.4509    0.0000 N   0  0
   -4.6709    3.2377    0.0000 N   0  0
   -1.6966    3.1979    0.0000 C   0  0
   -0.6014    2.4347    0.0000 C   0  0
   -1.9361    2.4084    0.0000 C   0  0
    0.4628    3.2404    0.0000 C   0  0
   -0.2140    3.7121    0.0000 C   0  0
   -2.7395    2.2210    0.0000 C   0  0
   -2.2606    3.7999    0.0000 C   0  0
    1.2423    3.5108    0.0000 C   0  0
   -3.3035    2.8231    0.0000 C   0  0
   -3.0641    3.6125    0.0000 C   0  0
   -4.1069    2.6357    0.0000 C   0  0
    1.3979    4.3210    0.0000 C   0  0
    1.8661    2.9710    0.0000 C   0  0
    2.1773    4.5913    0.0000 C   0  0
    2.6456    3.2413    0.0000 C   0  0
    2.8012    4.0515    0.0000 C   0  0
   -5.4744    3.0503    0.0000 C   0  0
   -6.0384    3.6524    0.0000 C   0  0
   -6.8418    3.4650    0.0000 C   0  0
   -5.7990    4.4419    0.0000 C   0  0
   -7.4058    4.0671    0.0000 C   0  0
   -6.3630    5.0440    0.0000 C   0  0
   -7.1664    4.8566    0.0000 C   0  0
    1.7090    5.9414    0.0000 C   0  0
  1  9  1  0
  1 10  1  0
  2 26  1  0
  3 18  2  0
  4 21  1  0
  4 31  1  0
  5  8  1  0
  5  9  1  0
  5 12  1  0
  6  9  2  0
  6 11  1  0
  7 18  1  0
  7 24  1  0
  8 10  1  0
  8 14  2  0
 10 13  2  0
 11 12  2  0
 11 15  1  0
 13 16  1  0
 14 17  1  0
 15 19  2  0
 15 20  1  0
 16 17  2  0
 16 18  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714512D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10 13  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13 11  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
  5  4  1  0     0  0
  9 10  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.60380065290426

><pIC50 value against TTDS00242>
6.44009337496389

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   -2.2708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.8750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0208   -0.8750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6083   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.6750    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7083    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    1.0750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.4458   -1.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8167    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1042    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -0.8750    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.2208   -1.0500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  1     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  7  2  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15 24  1  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19 21  2  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 15  1  0     0  0
 27 15  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
  2 31  1  6     0  0
  3 32  1  6     0  0
 16 11  2  0     0  0
 10  9  1  0     0  0
 19 14  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.39794000867204

><pIC50 value against TTDS00242>
7.07058107428571

$$$$

          11280715132D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    1.4292   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16 15  2  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  6  4  1  0     0  0
 16  8  1  0     0  0
 19 17  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.5543957967264

><pIC50 value against TTDS00242>
6.79588001734407

$$$$

          11280715132D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.2333   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5125   -1.7250    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.6625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3750   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  3  2  0     0  0
  5  9  1  1     0  0
  6 10  1  1     0  0
 11 26  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29  7  1  0     0  0
 30 11  1  0     0  0
 31 11  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  4  2  1  0     0  0
 18 20  1  0     0  0
 12  7  1  0     0  0
 22 19  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.46432619657425

><pIC50 value against TTDS00242>
8.27572413039921

$$$$

          11280714512D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    1.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
  5  4  1  0     0  0
 14 15  2  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00250>
6.92081875395237

><pIC50 value against TTDS00242>
6.74957999769111

$$$$

  CDK    9/16/09,9:42

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.5108   -6.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -7.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -6.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -7.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -7.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -7.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -6.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -5.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -4.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -4.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -6.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
6.86012091359876

><pIC50 value against TTDS00242>
5.39061905574929

$$$$

          02060813472D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    0.9760   -5.5592    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9748   -6.3867    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6896   -6.7995    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4061   -6.3862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4032   -5.5556    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6878   -5.1464    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6854   -4.3214    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6913   -7.6223    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6895   -9.2719    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4064   -8.8551    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4034   -8.0322    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9746   -8.8584    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9708   -8.0362    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1878   -7.7856    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2926   -8.4530    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1937   -9.1159    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6904  -10.0969    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4053  -10.5086    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4062  -11.3336    0.0000 O   0  0  0  0  0  0           0  0  0
 12  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  3  8  1  0     0  0
 12 13  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
  8 13  2  0     0  0
  9 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.39794000867204

><pIC50 value against TTDS00242>
7.43179827593301

$$$$

          11280715532D 1   1.00000     0.00000     0

 19 22  0     0  0            999 V2000
   -4.5290  -24.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8161  -24.3234    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0996  -24.7331    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0994  -25.5608    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3121  -25.8163    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8143  -25.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5276  -25.5644    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1421  -26.1148    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8087  -26.8694    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9880  -26.7852    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125  -24.4772    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8276  -25.1446    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0091  -25.0576    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6744  -24.3038    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1644  -23.6362    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9812  -23.7265    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8322  -22.8796    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4188  -25.8552    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4698  -23.0602    0.0000 Br  0  0  0  0  0  0           0  0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 11  3  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
  3  2  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  2  1  2  0     0  0
 15 17  2  0     0  0
  3  4  2  0     0  0
 12 18  1  0     0  0
  1  7  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00250>
7.58502665202918

><pIC50 value against TTDS00242>
5.70114692359029

$$$$

  CDK    9/16/09,9:42

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.9736   -2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872   -4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4011   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6799   -3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1911   -2.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9137   -4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7380   -4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1510   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7339   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590   -2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9760   -3.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874   -5.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731   -5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830   -1.7080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -4.7861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 12 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00250>
7.2839966563652

><pIC50 value against TTDS00242>
5.57381417475549

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.6667   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4750   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  8  3  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  4  2  0     0  0
 16 14  2  0     0  0
 17 19  2  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
  3  9  2  0     0  0
 17 13  1  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.98005331832116

$$$$

          11280714462D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.5917   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6000   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6958   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2500   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1333   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1333   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8458   -1.4667    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  5  2  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13 27  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 14  2  0     0  0
 20 22  2  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 13  1  0     0  0
 32 13  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 23 25  2  0     0  0
  4  3  1  0     0  0
 15 10  2  0     0  0
 21 11  2  0     0  0
 20 16  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDS00250>
9.55284196865778

><pIC50 value against TTDS00242>
9.55284196865778

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.4917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 14  2  0     0  0
 16 18  1  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
  6  5  1  0     0  0
 11 16  2  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
6.26841123481326

$$$$

  SciTegic11161111432D

 24 27  0  0  0  0            999 V2000
   14.3861   -4.5833    0.0000 C   0  0
   14.3849   -5.4107    0.0000 C   0  0
   15.0997   -5.8235    0.0000 N   0  0
   15.0979   -4.1705    0.0000 C   0  0
   15.8133   -4.5797    0.0000 C   0  0
   15.8182   -5.4107    0.0000 C   0  0
   16.6101   -5.6629    0.0000 S   0  0
   17.0946   -4.9877    0.0000 N   0  0
   16.6022   -4.3183    0.0000 C   0  0
   16.8525   -3.5322    0.0000 O   0  0
   17.9176   -4.9798    0.0000 C   0  0
   18.3337   -5.6934    0.0000 C   0  0
   19.1579   -5.6889    0.0000 C   0  0
   19.5670   -4.9715    0.0000 C   0  0
   19.1459   -4.2571    0.0000 C   0  0
   18.3230   -4.2651    0.0000 C   0  0
   13.6715   -4.1710    0.0000 C   0  0
   20.3920   -4.9655    0.0000 O   0  0
   20.7993   -4.2481    0.0000 C   0  0
   21.6232   -4.2442    0.0000 C   0  0
   22.0304   -3.5276    0.0000 C   0  0
   21.6127   -2.8151    0.0000 C   0  0
   20.7835   -2.8238    0.0000 C   0  0
   20.3799   -3.5409    0.0000 C   0  0
 11 12  2  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
  8 11  1  0
  6  7  1  0
  1 17  1  0
  7  8  1  0
 14 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
  9 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDS00250>


><pIC50 value against TTDS00242>


$$$$

          11280714572D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.2250   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -9.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -10.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7250  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -8.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167   -7.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083  -10.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292  -11.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -9.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8 10  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13 28  1  0     0  0
 14  7  2  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  8  1  0     0  0
 20 23  2  0     0  0
 21 26  1  0     0  0
 22  6  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 10  1  0     0  0
 32 13  1  0     0  0
 33 13  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5  3  1  0     0  0
 21 25  2  0     0  0
  6  8  1  0     0  0
 20 24  1  0     0  0
 36 35  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.30102999566398

><pIC50 value against TTDS00242>
6.30102999566398

$$$$

  SciTegic01311317052D

 26 30  0  0  1  0            999 V2000
    1.7609   -9.6503    0.0000 C   0  0
    1.7609  -10.4752    0.0000 C   0  0  1  0  0  0
    2.4698  -10.8855    0.0000 C   0  0  1  0  0  0
    2.4698   -9.2358    0.0000 C   0  0
    3.1831   -9.6503    0.0000 C   0  0  1  0  0  0
    3.1795  -10.4752    0.0000 C   0  0
    3.8893  -10.8905    0.0000 C   0  0
    4.6075  -10.4813    0.0000 C   0  0
    3.8965   -9.2408    0.0000 C   0  0  1  0  0  0
    4.6112   -9.6615    0.0000 C   0  0  2  0  0  0
    4.6286   -8.0064    0.0000 C   0  0
    5.3389   -8.4314    0.0000 C   0  0  1  0  0  0
    5.3293   -9.2577    0.0000 C   0  0  1  0  0  0
    6.1101   -9.5243    0.0000 C   0  0
    6.6068   -8.8637    0.0000 C   0  0
    6.1324   -8.1868    0.0000 C   0  0  2  0  0  0
    3.8892  -10.0649    0.0000 H   0  0
    5.3209  -10.0821    0.0000 H   0  0
    3.1755   -8.8256    0.0000 C   0  0
    4.6030   -8.8341    0.0000 H   0  0
    5.3337   -7.5988    0.0000 C   0  0
    1.0457  -10.8908    0.0000 O   0  0
    6.3983   -7.4078    0.0000 O   0  0
    3.8874   -8.4087    0.0000 C   0  0
    2.4617  -10.0393    0.0000 C   0  0
    2.4696  -11.7105    0.0000 H   0  0
 12 11  1  0
 11 24  1  0
 12 13  1  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  5  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  6  7  2  0
  9 17  1  6
  7  8  1  0
 13 18  1  6
  8 10  1  0
  5 19  1  1
  9 10  1  0
 10 20  1  1
  3  6  1  0
 12 21  1  1
  5  4  1  0
  2 22  1  1
  5  6  1  0
 16 23  1  1
  9 24  1  0
 10 13  1  0
  3 25  1  0
 19 25  1  0
  3 26  1  1
M  END

><pIC50 value against TTDS00250>
7.55284196865778

><pIC50 value against TTDS00242>
7.35654732351381

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 21  0     1  0            999 V2000
    5.1250   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1167   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5417   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -3.9542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  2  6  1  6     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
  3 17  1  1     0  0
 18 17  1  0     0  0
  1 19  1  1     0  0
 15  3  1  0     0  0
  4 11  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00250>
8

><pIC50 value against TTDS00242>
8

$$$$

  SciTegic01161211242D

 61 65  0  0  0  0            999 V2000
    2.5889    0.0182    0.0000 C   0  0
    8.6461   -1.9702    0.0000 C   0  0
   12.3775   -7.1390    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
   12.3580  -13.5140    0.0000 C   0  0
    8.6290   -0.4703    0.0000 N   0  0
   13.2454   -5.9156    0.0000 N   0  0
   13.7792  -13.0344    0.0000 N   0  0
    1.7138   -1.2033    0.0000 N   0  0
    9.8663   -2.8395    0.0000 C   0  0
   12.8537   -8.5596    0.0000 C   0  0
   10.9466   -5.2045    0.0000 C   0  0
   12.3375  -11.1078    0.0000 C   0  0
    6.3513   -1.2462    0.0000 C   0  0
    7.2249   -2.4499    0.0000 C   0  0
   10.9458   -6.6917    0.0000 C   0  0
   11.4626  -12.3105    0.0000 C   0  0
    4.0872    0.0320    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   12.3500   -4.7121    0.0000 C   0  0
   13.7623  -11.5345    0.0000 C   0  0
    7.1973   -0.0230    0.0000 C   0  0
   -4.9153    0.7255    0.0000 C   0  0
   11.8605   -9.6848    0.0000 N   0  0
    9.7243   -4.3336    0.0000 N   0  0
   11.9082  -14.9432    0.0000 C   0  0
    4.8506   -1.2602    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -3.6217    1.4865    0.0000 N   0  0
   -1.0028    1.5132    0.0000 C   0  0
    8.0772  -18.4594    0.0000 C   0  0
   -6.2216    1.4644    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   14.0298   -8.7979    0.0000 O   0  0
   10.9578   -2.3409    0.0000 O   0  0
    6.9060  -18.7204    0.0000 N   0  0
   -8.8299    2.9467    0.0000 C   0  0
    4.6772    1.0770    0.0000 O   0  0
   -4.9050   -0.4745    0.0000 O   0  0
    8.5278  -17.0278    0.0000 C   0  0
  -10.1363    3.6856    0.0000 N   0  0
   12.7196  -15.8272    0.0000 O   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   10.4433  -15.2697    0.0000 N   0  0
   -7.5156    0.7056    0.0000 C   0  0
   -6.2319    2.9644    0.0000 C   0  0
   -7.5360    3.7055    0.0000 C   0  0
   -8.8197    1.4467    0.0000 C   0  0
    8.8887  -19.3434    0.0000 N   0  0
    9.9927  -16.7013    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    9.5918    0.2461    0.0000 C   0  0
   14.7580  -13.7287    0.0000 C   0  0
   14.4453   -5.9020    0.0000 C   0  0
   17.5033   -6.0703    0.0000 Cl  0  0
  -11.4721    7.1236    0.0000 Cl  0  0
  -13.7704    3.0548    0.0000 Cl  0  0
  -11.4298    2.9245    0.0000 C   0  0
  -10.1522    5.1863    0.0000 C   0  0
  -12.7361    3.6633    0.0000 C   0  0
  -11.4594    5.9237    0.0000 C   0  0
  1  4  2  0
  2  6  1  0
  3  7  1  0
  5  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  2 15  2  0
 14 15  1  0
  3 16  2  0
 12 16  1  0
  5 17  2  0
 13 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
 12 20  2  0
  8 21  1  0
 13 21  2  0
  6 22  1  0
 14 22  2  0
 11 24  1  0
 13 24  1  0
 10 25  1  0
 12 25  1  0
  5 26  1  0
 14 27  1  0
 18 27  1  0
  9 28  1  0
 19 28  2  0
 23 29  1  0
 19 30  1  0
 23 32  1  0
 29 33  1  0
 30 33  2  0
 11 34  2  0
 10 35  2  0
 31 36  2  0
 18 38  2  0
 23 39  2  0
 31 40  1  0
 37 41  1  0
 26 42  2  0
 28 43  1  0
 26 44  1  0
 32 45  2  0
 32 46  1  0
 37 47  1  0
 46 47  2  0
 37 48  2  0
 45 48  1  0
 31 49  1  0
 40 50  1  0
 44 50  1  0
 33 51  1  0
 43 51  2  0
  6 52  1  0
  8 53  1  0
  7 54  1  0
 41 58  1  0
 41 59  1  0
 57 60  1  0
 58 60  1  0
 56 61  1  0
 59 61  1  0
M  END

><pIC50 value against TTDS00250>
8.30102999566398

><pIC50 value against TTDS00242>
8.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -2.0833   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -0.0167    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0958    1.2333    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3708    0.8208    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8000    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5208    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  6     0  0
  4  8  1  6     0  0
  9 26  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 19  2  0     0  0
 17 21  1  0     0  0
 18 23  2  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 12  2  0     0  0
 23 13  1  0     0  0
  3 24  1  1     0  0
 25 18  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30  9  1  0     0  0
 31  9  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
  3  4  1  0     0  0
 16 10  1  0     0  0
 18 22  1  0     0  0
 17 20  2  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.79588001734407

><pIC50 value against TTDS00242>
8.85387196432176

$$$$

  SciTegic01161211252D

 18 20  0  0  0  0            999 V2000
   10.9822   -4.5435    0.0000 C   0  0
   10.9811   -3.7158    0.0000 C   0  0
   11.6962   -3.3028    0.0000 C   0  0
   11.6944   -4.9565    0.0000 C   0  0
   12.4101   -4.5472    0.0000 C   0  0
   12.4089   -3.7184    0.0000 C   0  0
   13.1221   -3.3052    0.0000 C   0  0
   13.1244   -4.9629    0.0000 O   0  0
   13.8422   -4.5452    0.0000 C   0  0
   13.8405   -3.7200    0.0000 C   0  0
   14.5532   -3.3077    0.0000 C   0  0
   15.2680   -3.7195    0.0000 C   0  0
   15.2657   -4.5479    0.0000 C   0  0
   14.5524   -4.9564    0.0000 C   0  0
   11.6979   -2.4775    0.0000 O   0  0
   12.4135   -2.0662    0.0000 C   0  0
   13.1215   -2.4799    0.0000 O   0  0
   15.9791   -4.9628    0.0000 O   0  0
  9  8  1  0
  5  4  2  0
  4  1  1  0
  9 10  2  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
 14  9  1  0
  1  2  2  0
  3 15  1  0
  5  8  1  0
 15 16  1  0
  6  7  1  0
  7 17  2  0
  7 10  1  0
 13 18  1  0
M  END

><pIC50 value against TTDS00250>
7.30277065724028

><pIC50 value against TTDS00242>
6.38195190328791

$$$$

          11280715272D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
    5.5292   -2.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5250   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  3  0     0  0
  1  3  1  6     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  6  2  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
  4 19  1  1     0  0
 20 19  1  0     0  0
 13 11  2  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00250>
9.82390874094432

><pIC50 value against TTDS00242>
10.1938200260161

$$$$

  SciTegic01161211242D

 20 22  0  0  0  0            999 V2000
    9.8277  -20.9250    0.0000 C   0  0
    9.8266  -21.7523    0.0000 C   0  0
   10.5414  -22.1652    0.0000 C   0  0
   11.2578  -21.7519    0.0000 C   0  0
   11.2550  -20.9213    0.0000 C   0  0
   10.5396  -20.5122    0.0000 C   0  0
    9.1118  -22.1643    0.0000 C   0  0
   11.9675  -20.5036    0.0000 C   0  0
   12.7224  -20.8363    0.0000 N   0  0
   13.2721  -20.2211    0.0000 C   0  0
   12.8569  -19.5082    0.0000 S   0  0
   12.0507  -19.6829    0.0000 C   0  0
   14.0929  -20.3043    0.0000 N   0  0
   14.5754  -19.6350    0.0000 C   0  0
   15.3962  -19.7182    0.0000 C   0  0
   14.2370  -18.8826    0.0000 O   0  0
   15.8126  -20.4299    0.0000 C   0  0
   16.6189  -20.2553    0.0000 C   0  0
   16.7020  -19.4345    0.0000 N   0  0
   15.9471  -19.1019    0.0000 O   0  0
  5  6  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  5  8  1  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  1  0
  8  9  1  0
 14 16  2  0
 15 17  2  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  1  0
M  END

><pIC50 value against TTDS00250>
7.63827216398241

><pIC50 value against TTDS00242>
5.14331218530747

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.7875   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5042    1.2333    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3500   -0.4167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3583    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
  2 12  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 11  2  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16 15  2  0     0  0
 17  6  1  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 10  7  2  0     0  0
  2  8  1  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDS00250>
8.07058107428571

><pIC50 value against TTDS00242>
6.92811799269387

$$$$

          02060813472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    4.7386    0.7772    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1213    0.0427    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9468    0.0080    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3906    0.7069    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0028    1.4423    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1786    1.4734    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2156    0.6737    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6710   -0.0138    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7247    1.3210    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5004    2.1157    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3832   -0.7878    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4991    1.0347    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4632    0.2105    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1579   -0.2309    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8890    0.1507    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9211    0.9782    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2256    1.4159    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6516    1.3632    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9136    0.8115    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4426    2.1411    0.0000 F   0  0  0  0  0  0           0  0  0
  9  7  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
  3  4  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 16 18  1  0     0  0
  8 13  1  0     0  0
  1 19  1  0     0  0
 12  9  1  0     0  0
  5 20  1  0     0  0
M  END

><pIC50 value against TTDS00250>
6.46980030179692

><pIC50 value against TTDS00242>
7.27572413039921

$$$$
