
  SciTegic01061111512D

 36 39  0  0  0  0            999 V2000
   -4.6634    3.5865    0.0000 N   0  0
   -5.3713    3.1369    0.0000 C   0  0
   -5.3358    2.3248    0.0000 N   0  0
   -4.5911    1.9375    0.0000 C   0  0
   -3.9091    2.3745    0.0000 C   0  0
   -3.1793    1.9871    0.0000 N   0  0
   -2.4752    2.4370    0.0000 C   0  0
   -2.5111    3.2486    0.0000 C   0  0
   -3.2367    3.6361    0.0000 N   0  0
   -3.9378    3.1990    0.0000 C   0  0
   -1.7608    2.0245    0.0000 C   0  0
    1.8135    0.7902    0.0000 C   0  0
    1.0990    1.2027    0.0000 C   0  0
    1.0997    2.0289    0.0000 C   0  0
    0.3853    2.4414    0.0000 C   0  0
   -0.3318    2.0245    0.0000 C   0  0
   -0.3306    1.2015    0.0000 C   0  0
    0.3839    0.7890    0.0000 C   0  0
    2.5280    1.2027    0.0000 O   0  0
    2.5280   -0.4473    0.0000 C   0  0
    2.5280   -1.2723    0.0000 C   0  0
    3.2424   -1.6848    0.0000 C   0  0
    3.2428   -2.5110    0.0000 C   0  0
    3.9578   -2.9226    0.0000 C   0  0
    4.6735   -2.5061    0.0000 C   0  0
    4.6700   -1.6854    0.0000 C   0  0
    3.9550   -1.2738    0.0000 C   0  0
    5.3879   -2.9186    0.0000 S   0  0
    4.9754   -3.6331    0.0000 O   0  0
    5.8004   -2.2042    0.0000 O   0  0
   -1.0463    2.4057    0.0000 N   0  0
    1.8135   -0.0348    0.0000 N   0  0
    6.1024   -3.3311    0.0000 N   0  0
   -4.5911    1.1130    0.0000 N   0  0
   -6.0858    3.5494    0.0000 N   0  0
   -1.0463    3.2307    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  7 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 12 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 28 29  2  0
 28 30  2  0
 25 28  1  0
 11 31  1  0
 16 31  1  0
 12 32  1  0
 20 32  1  0
 28 33  1  0
  4 34  1  0
  2 35  1  0
 31 36  1  0
M  END

><pIC50 value against TTDS00306>
6.58502665202918

><pIC50 value against TTDR01224>
5.88941028970075

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    6.3000  -10.8917    0.0000 N   0  3  0  0  0  0           0  0  0
    4.1500   -6.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9292   -6.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2917  -10.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -11.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -10.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -11.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -10.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -10.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -7.6792    0.0000 O   0  5  0  0  0  0           0  0  0
    4.9750   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -6.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667  -10.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4375   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542  -11.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -9.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -12.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417  -10.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8 22  1  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19 11  1  0     0  0
 20  6  1  0     0  0
 21 11  2  0     0  0
 22 26  2  0     0  0
 23 27  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 25  2  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 20  1  0     0  0
 31 20  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
 10  6  2  0     0  0
 32 34  2  0     0  0
 23  8  2  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
5.90308998699194

$$$$

          11280715392D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    3.5750    1.4833    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8542    1.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0083    0.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4250    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.8958    0.0000 C   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
   -0.0083   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  9  2  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 11  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
  5  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
7.76955107862173

$$$$

  SciTegic06011109532D

 17 17  0  0  0  0            999 V2000
   16.7613  -23.3867    0.0000 O   0  0
   16.0472  -23.7982    0.0000 C   0  0  2  0  0  0
   16.0472  -24.6254    0.0000 C   0  0  2  0  0  0
   16.7613  -25.0369    0.0000 O   0  0
   15.3289  -25.0369    0.0000 C   0  0  1  0  0  0
   15.3289  -25.8640    0.0000 O   0  0
   14.6148  -24.6254    0.0000 C   0  0  2  0  0  0
   13.9006  -25.0369    0.0000 O   0  0
   14.6148  -23.7982    0.0000 C   0  0  2  0  0  0
   15.3289  -23.3867    0.0000 O   0  0
   13.9006  -23.3867    0.0000 C   0  0
   13.9006  -22.5594    0.0000 O   0  0
   13.1878  -22.1479    0.0000 S   0  0
   13.1878  -21.3249    0.0000 N   0  0
   12.7694  -22.8577    0.0000 O   0  0
   12.3621  -22.1427    0.0000 O   0  0
   16.7620  -22.5636    0.0000 C   0  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  2 10  1  0
 12 13  1  0
  2  1  1  6
 13 14  1  0
  2  3  1  0
 13 15  2  0
  3  4  1  6
 13 16  2  0
  3  5  1  0
  1 17  1  0
M  END

><pIC50 value against TTDS00306>
6.88941028970075

><pIC50 value against TTDR01224>
5.92445303860747

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    6.2917   -4.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8167   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5792   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6417   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5000   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -4.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5917   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -7.2375    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  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 11  2  0     0  0
 19  9  1  0     0  0
 20  4  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
  6  4  1  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.35654732351381

><pIC50 value against TTDR01224>
6.20760831050175

$$$$

          11280714532D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    1.0792   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5542   -0.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6625    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -2.6042    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 17  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 24  1  0     0  0
 13 18  1  0     0  0
 14 19  1  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  8  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 14  2  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.57186520597121

$$$$

  SciTegic04151115542D

 23 25  0  0  0  0            999 V2000
    2.3042  -12.3860    0.0000 C   0  0
    1.4810  -12.3807    0.0000 C   0  0
    1.0666  -13.0899    0.0000 C   0  0
    1.4743  -13.8048    0.0000 C   0  0
    2.3007  -13.8061    0.0000 C   0  0
    2.7113  -13.0964    0.0000 C   0  0
    3.5363  -13.0981    0.0000 S   0  0
    3.9474  -13.8134    0.0000 N   0  0
    3.7458  -12.2958    0.0000 O   0  0
    4.3583  -13.0958    0.0000 O   0  0
    0.2421  -13.0828    0.0000 N   0  0
   -0.4722  -12.6698    0.0000 C   0  0
   -1.1870  -13.0817    0.0000 N   0  0
   -0.4715  -11.8448    0.0000 O   0  0
   -1.9012  -12.6686    0.0000 C   0  0
   -1.8986  -11.8434    0.0000 C   0  0
   -2.6119  -11.4304    0.0000 C   0  0
   -2.6119  -13.0809    0.0000 C   0  0
   -3.3257  -12.6716    0.0000 C   0  0
   -3.3285  -11.8394    0.0000 C   0  0
   -4.1209  -11.5848    0.0000 C   0  0
   -4.6079  -12.2597    0.0000 C   0  0
   -4.1164  -12.9313    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

><pIC50 value against TTDS00306>
8.05060999335509

><pIC50 value against TTDR01224>
8.0087739243075

$$$$

  CDK    8/10/10,12:22

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.9770    1.5575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6916    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526    1.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5591    1.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    2.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    2.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    1.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9883    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354    2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2737    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6916    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3259    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0740    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2403    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3672    2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  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 12  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  1  2  0  0  0  0 
  9  1  2  0  0  0  0 
 10 16  2  0  0  0  0 
 11  1  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13  3  2  0  0  0  0 
 14  7  1  0  0  0  0 
 15  4  2  0  0  0  0 
 16 15  1  0  0  0  0 
 17  6  1  0  0  0  0 
 18 10  1  0  0  0  0 
 19  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 12  1  0  0  0  0 
 22 18  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10  2  1  0  0  0  0 
 20 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

  CDK    9/16/09,10:8

 53 58  0  0  0  0  0  0  0  0999 V2000
   14.9667   -0.3666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6360    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3792    0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542    0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131   -0.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4202   -0.1403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2125   -0.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1865   -0.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0695    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361   -0.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8611   -0.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315   -1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2478   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8896   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8245    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275    1.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8702    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5825    1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5798    2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8587    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    2.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490   -3.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699   -3.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9093   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7302   -4.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278   -4.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696   -5.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117   -3.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6069   -4.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7672   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8905   -5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299   -5.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2833   -6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -7.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438   -7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9256   -6.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5842   -5.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  3  4  1  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  1  0  0  0  0 
 40 41  1  0  0  0  0 
  7 10  2  0  0  0  0 
 40 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 41 43  1  0  0  0  0 
  5  1  1  0  0  0  0 
 41 44  2  0  0  0  0 
 21 22  1  0  0  0  0 
 42 45  2  0  0  0  0 
  6 11  1  0  0  0  0 
 42 46  1  0  0  0  0 
 22 23  2  0  0  0  0 
 43 47  1  0  0  0  0 
 23 18  1  0  0  0  0 
 47 48  1  0  0  0  0 
 16 18  1  0  0  0  0 
 46 49  2  0  0  0  0 
 49 50  1  0  0  0  0 
 11 12  1  0  0  0  0 
 50 51  2  0  0  0  0 
 24 25  2  0  0  0  0 
 51 52  1  0  0  0  0 
  5  6  1  0  0  0  0 
 52 53  2  0  0  0  0 
 53 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
7.09151498112135

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    3.6417    0.3583    0.0000 N   0  3  0  0  0  0           0  0  0
    8.1792    1.1833    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542   -1.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9292    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.6000    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2042    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0125    1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 20  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 24  2  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
  9  6  1  0     0  0
 19  8  1  0     0  0
 31 33  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    5.3667  -12.3250    0.0000 N   0  3  0  0  0  0           0  0  0
    3.2167   -8.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0917  -12.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667  -11.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042  -12.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917  -11.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042  -11.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917  -12.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792  -12.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167  -11.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167  -11.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917  -10.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.0500   -8.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -8.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -7.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667  -13.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292  -11.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292  -10.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000  -13.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6500  -11.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7667  -11.0875    0.0000 I   0  0  0  0  0  0           0  0  0
    8.2417  -11.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292  -10.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125  -13.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292  -11.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792  -13.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417  -10.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625  -11.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625  -10.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7  4  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23 11  2  0     0  0
 24 26  2  0     0  0
 25  9  1  0     0  0
 26 14  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 15  1  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
  8  9  1  0     0  0
 12  6  2  0     0  0
 36 38  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR01224>
6.20065945054642

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    3.1542   -2.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292   -4.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6250   -3.1375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1417   -3.1375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8625   -3.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -4.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6167   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -4.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1500   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8000   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -0.9500    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4250   -4.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -5.3375    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6167   -4.0167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1417   -4.0250    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14 29  1  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 34  1  0     0  0
 20  9  1  0     0  0
 21 19  1  0     0  0
 22  7  2  0     0  0
 23  8  2  0     0  0
 24  2  1  0     0  0
 25 33  1  0     0  0
 26 19  2  0     0  0
 11 27  1  1     0  0
 28 25  2  0     0  0
 29 38  2  0     0  0
 30 37  1  0     0  0
 31 27  1  0     0  0
 32 21  1  0     0  0
 33 15  1  0     0  0
 34 31  1  0     0  0
  1 35  1  1     0  0
  5 36  1  1     0  0
 37 32  2  0     0  0
 38 32  1  0     0  0
 27 39  1  6     0  0
  9 40  1  1     0  0
  3 41  1  6     0  0
  4 42  1  6     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  9  1  0     0  0
 25 20  1  0     0  0
 14 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR01224>
5.43179827593301

$$$$

          11280715142D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.4000    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    7.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8042    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    3.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    3.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7917    7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167    6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    7.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    7.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875    8.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792    3.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875    6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    3.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6292    1.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8042    0.2458    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3292    1.6958    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1417    0.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2375    5.3667    0.0000 Br  0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  6  2  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 19  2  0     0  0
 11  8  1  0     0  0
 12 14  2  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19 20  1  0     0  0
 20 13  2  0     0  0
 21  4  1  0     0  0
 22  3  1  0     0  0
 23  5  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
 26 14  1  0     0  0
  5  7  1  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.02227639471115

><pIC50 value against TTDR01224>
5.70774392864352

$$$$

  SciTegic12011113442D

 28 28  0  0  0  0            999 V2000
    1.0875   -9.2875    0.0000 O   0  0
    0.6792   -8.5750    0.0000 S   0  0
    0.2663   -9.2849    0.0000 O   0  0
   -0.0327   -8.1639    0.0000 N   0  0
   -0.0327   -9.8189    0.0000 O   0  0
   -1.4667  -10.6465    0.0000 O   0  0
   -2.8966   -9.8190    0.0000 O   0  0
   -1.4668   -8.1639    0.0000 O   0  0
   -0.7456   -8.5755    0.0000 C   0  0  2  0  0  0
   -0.7456   -9.4030    0.0000 C   0  0  2  0  0  0
   -1.4668   -9.8190    0.0000 C   0  0  2  0  0  0
   -2.1795   -9.4031    0.0000 C   0  0  1  0  0  0
   -2.1795   -8.5756    0.0000 C   0  0  1  0  0  0
   -2.8966   -8.1640    0.0000 C   0  0
   -2.8986   -7.3390    0.0000 O   0  0
    1.3962   -8.1637    0.0000 N   0  0
   -0.0364  -10.6439    0.0000 C   0  0
    0.6762  -11.0595    0.0000 O   0  0
   -0.7527  -11.0532    0.0000 C   0  0
   -2.1811  -11.0591    0.0000 C   0  0
   -2.8956  -10.6466    0.0000 C   0  0
   -2.1810  -11.8841    0.0000 O   0  0
   -3.6118   -9.4079    0.0000 C   0  0
   -4.3255   -9.8217    0.0000 C   0  0
   -3.6134   -8.5829    0.0000 O   0  0
   -3.6140   -6.9282    0.0000 C   0  0
   -3.6160   -6.1032    0.0000 O   0  0
   -4.3275   -7.3424    0.0000 C   0  0
  3  2  2  0
 14 15  1  0
  4  2  1  0
  2 16  1  0
  2  1  2  0
  5 17  1  0
 13  8  1  0
 17 18  2  0
  8  9  1  0
 17 19  1  0
  9 10  1  0
  6 20  1  0
 10 11  1  0
 20 21  1  0
 11 12  1  0
 20 22  2  0
 12 13  1  0
  7 23  1  0
 13 14  1  1
 23 24  1  0
  9  4  1  1
 23 25  2  0
 10  5  1  1
 15 26  1  0
 11  6  1  1
 26 27  2  0
 12  7  1  6
 26 28  1  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
5.01309396861928

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    4.7500  -12.5542    0.0000 N   0  3  0  0  0  0           0  0  0
    3.3125   -8.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4542  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417  -11.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167  -12.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -11.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    2.4875   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -7.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042  -12.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667  -11.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667  -10.9042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.0250  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667  -13.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  9  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21  2  1  0     0  0
 22  7  2  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
  8  6  2  0     0  0
M  CHG  2   1   1  13  -1
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

  CDK    9/16/09,9:57

 11 11  0  0  0  0  0  0  0  0999 V2000
   -3.7280   -6.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -6.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -7.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -6.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -5.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -4.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -4.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -5.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -7.3758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 11  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.14266750356873

><pIC50 value against TTDR01224>
5.39040559077478

$$$$

  SciTegic06011109532D

 32 32  0  0  0  0            999 V2000
    8.6500    0.3527    0.0000 C   0  0  2  0  0  0
    8.6500   -0.4729    0.0000 C   0  0  2  0  0  0
    9.3631   -0.8837    0.0000 C   0  0  1  0  0  0
   10.0762   -0.4729    0.0000 C   0  0  2  0  0  0
   10.0762    0.3527    0.0000 C   0  0  1  0  0  0
    9.3631    0.7675    0.0000 O   0  0
   10.7929    0.7613    0.0000 O   0  0
   10.7911   -0.8888    0.0000 O   0  0
    9.3631   -1.7093    0.0000 O   0  0
    7.9351   -0.8888    0.0000 O   0  0
    7.9308    1.5868    0.0000 O   0  0
    7.2141    1.9996    0.0000 S   0  0
    7.2117    2.8252    0.0000 N   0  0
    6.4097    1.7840    0.0000 O   0  0
    6.9947    1.2031    0.0000 O   0  0
   11.5072    0.3485    0.0000 C   0  0
   12.2240    0.7571    0.0000 O   0  0
   11.5048   -0.4771    0.0000 C   0  0
   10.7899   -1.7145    0.0000 C   0  0
   11.5049   -2.1262    0.0000 O   0  0
   10.0738   -2.1241    0.0000 C   0  0
    8.6475   -2.1200    0.0000 C   0  0
    8.6475   -2.9455    0.0000 O   0  0
    7.9320   -1.7093    0.0000 C   0  0
    7.2189   -0.4750    0.0000 C   0  0
    6.5082   -0.8909    0.0000 O   0  0
    7.2177    0.3506    0.0000 C   0  0
   12.2150   -0.8899    0.0000 C   0  0
   10.0705   -2.9455    0.0000 C   0  0
    7.2217   -2.1218    0.0000 C   0  0
    7.9285    0.7623    0.0000 C   0  0
    6.5058    0.7603    0.0000 C   0  0
  1  2  1  0
  7 16  1  0
  4  8  1  6
 16 17  2  0
  1  6  1  0
 16 18  1  0
  3  9  1  1
  8 19  1  0
  2  3  1  0
 19 20  2  0
  2 10  1  6
 19 21  1  0
  1 31  1  1
  9 22  1  0
  3  4  1  0
 22 23  2  0
 31 11  1  0
 22 24  1  0
  4  5  1  0
 10 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 18 28  1  0
 21 29  1  0
 12 14  2  0
 24 30  1  0
  5  7  1  1
 12 15  2  0
 27 32  1  0
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR01224>
5.47366072261016

$$$$

          11280715382D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    6.8917   -2.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1792   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3125   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.9042    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  2  0     0  0
  5  1  2  0     0  0
  6  9  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9 14  1  0     0  0
 10 13  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13 11  1  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
7.58502665202918

$$$$

          11280714532D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
    2.9542   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -5.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7000   -6.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417   -6.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6625   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2750  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542  -11.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3250   -9.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542  -10.1250    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5917  -10.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7917  -10.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9000   -9.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4375  -11.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042  -10.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4292  -10.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542  -10.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667  -11.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9042   -9.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7042  -11.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -9.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -8.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0500  -10.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042  -10.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1667   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -9.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -9.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 24  1  0     0  0
 11 22  1  0     0  0
 12 23  1  0     0  0
 13 31  1  0     0  0
 14  2  1  0     0  0
 15 25  1  0     0  0
 16 35  1  0     0  0
 17 10  2  0     0  0
 18 12  2  0     0  0
 19 11  2  0     0  0
 20 13  2  0     0  0
 21  6  2  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 26  7  1  0     0  0
 27 10  1  0     0  0
 28 12  1  0     0  0
 29 11  1  0     0  0
 30 21  1  0     0  0
 31 37  1  0     0  0
 32 26  1  0     0  0
 33 42  1  0     0  0
 34 38  1  0     0  0
 35 39  1  0     0  0
 36 15  1  0     0  0
 37 40  1  0     0  0
 38 36  1  0     0  0
 39 33  1  0     0  0
 40 32  1  0     0  0
 41 34  1  0     0  0
 42 41  1  0     0  0
  6  5  1  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280715292D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    2.0417   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4917   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5667   -2.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0167   -2.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -1.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8417   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -1.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4542   -2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1250   -2.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -1.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7167   -2.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8875   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8917   -1.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0917   -3.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.7000    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0958   -2.6000    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0458   -2.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12 26  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  2  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 11  1  0     0  0
 21  2  1  0     0  0
 22  2  1  0     0  0
 23  6  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26 30  2  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 20  1  0     0  0
 12 10  2  0     0  0
  5  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280715552D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    1.7894  -14.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6128  -14.7629    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0379  -14.0566    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6380  -13.3339    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8089  -13.3218    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875  -14.0287    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0622  -12.6263    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4788  -11.9051    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7732  -13.0448    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3472  -12.2148    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7529  -17.5885    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9304  -17.5953    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6774  -18.3806    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3461  -18.8638    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0123  -18.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3513  -19.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0758  -20.0779    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1107  -20.9007    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8397  -21.2794    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5366  -20.8373    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4999  -20.0121    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7662  -19.6291    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1958  -19.5690    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2681  -21.2186    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8752  -22.1036    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4148  -21.3439    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4419  -16.9304    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7733  -16.1755    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3685  -15.4566    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5435  -15.4478    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9275  -19.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 17 16  1  1     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  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
 11 12  1  0     0  0
 21 23  1  6     0  0
  5  6  2  0     0  0
 20 24  1  6     0  0
  6  1  1  0     0  0
 19 25  1  1     0  0
  1  2  2  0     0  0
 18 26  1  6     0  0
  4  7  1  0     0  0
 12 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29  1  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 15 11  2  0     0  0
 23 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR01224>
5.03151705144606

$$$$

          11280715022D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3667    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.6792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -3.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    9.6292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1167   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -4.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6250   -3.7667    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2792   -4.8500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3542   -5.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6167   -5.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7792   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5 10  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  2  1  0     0  0
 10 23  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18  3  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 15  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
  8  6  1  0     0  0
 10 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
    7.2569   -9.5625    0.0000 C   0  0
    7.2557  -10.3898    0.0000 C   0  0
    7.9706  -10.8027    0.0000 C   0  0
    7.9688   -9.1497    0.0000 C   0  0
    8.6841   -9.5588    0.0000 C   0  0
    8.6844  -10.3899    0.0000 C   0  0
    9.4749  -10.6465    0.0000 N   0  0
    9.9632   -9.9740    0.0000 C   0  0
    9.4740   -9.3026    0.0000 C   0  0
    9.8843   -8.5885    0.0000 C   0  0
   10.7104   -8.5879    0.0000 C   0  0
   11.1211   -7.8733    0.0000 C   0  0
   10.7068   -7.1588    0.0000 C   0  0
    9.8776   -7.1634    0.0000 C   0  0
    9.4706   -7.8786    0.0000 C   0  0
   10.7882   -9.9733    0.0000 C   0  0
   11.2013  -10.6874    0.0000 N   0  0
   11.2001   -9.2585    0.0000 O   0  0
   12.0263  -10.6867    0.0000 N   0  3
    6.5423   -9.1501    0.0000 S   0  0
    5.8280   -9.5628    0.0000 N   0  0
    5.9542   -8.5625    0.0000 O   0  0
    7.1250   -8.5625    0.0000 O   0  0
   12.4347  -11.4009    0.0000 C   0  0
   13.2589  -11.4006    0.0000 C   0  0
   13.6717  -10.6852    0.0000 C   0  0
   13.2541   -9.9687    0.0000 C   0  0
   12.4313   -9.9726    0.0000 C   0  0
   12.0209  -12.1146    0.0000 C   0  0
   12.0144   -9.2607    0.0000 C   0  0
   14.4967  -10.6834    0.0000 C   0  0
    8.6456   -7.8828    0.0000 Br  0  0
   13.4704   -7.5017    0.0000 Cl  0  0
   12.8850   -6.9162    0.0000 O   0  0
   14.0517   -6.9162    0.0000 O   0  0
   12.8850   -8.0829    0.0000 O   0  0
   14.0517   -8.0829    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 15 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.99567862621736

><pIC50 value against TTDR01224>
7.60032627851896

$$$$

          11280715162D 1   1.00000     0.00000     0

 43 45  0     0  0            999 V2000
   10.3500   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.6875   -5.3000    0.0000 S   0  0  0  0  0  0           0  0  0
   11.1542   -5.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2042   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6500   -4.1917    0.0000 N   0  3  0  0  0  0           0  0  0
   10.1000   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2750   -4.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7292   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -8.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.5542   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -5.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9417   -5.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5000   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -6.2542    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  2  2  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 17  2  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16  3  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 10  2  0     0  0
 25 10  2  0     0  0
 26 10  2  0     0  0
 27 33  1  0     0  0
 28  5  1  0     0  0
 29 15  2  0     0  0
 30 13  1  0     0  0
 31 16  2  0     0  0
 32 16  1  0     0  0
 33 35  2  0     0  0
 34  9  1  0     0  0
 35 31  1  0     0  0
 36 32  2  0     0  0
 37 11  1  0     0  0
 38 12  1  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 42  1  0     0  0
  9  2  1  0     0  0
 36 33  1  0     0  0
 18 13  1  0     0  0
 41 43  2  0     0  0
M  CHG  2   7   1  23  -1
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

  SciTegic01161211242D

 20 20  0  0  0  0            999 V2000
   -5.1894    6.0109    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
   -5.1877    7.2109    0.0000 O   0  0
   -6.2297    5.4127    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
   -6.2277    6.6125    0.0000 N   0  0
   -3.8912    5.2578    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
    7.4531    2.1080    0.0000 Cl  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
  2  4  1  0
  3  4  2  0
  2  5  1  0
  1  6  2  0
  1  7  2  0
  2  8  1  0
  3  9  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  5 12  2  0
  5 13  1  0
 13 15  2  0
 14 15  1  0
 12 16  1  0
 14 16  2  0
 11 17  1  0
 14 19  1  0
 17 20  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
7.55284196865778

$$$$

  SciTegic01161211243D

 21 22  0  0  0  0            999 V2000
   -4.7764   -3.9333    0.0000 C   0  0
   -4.7776   -4.7607    0.0000 C   0  0
   -4.0628   -5.1735    0.0000 C   0  0
   -3.3463   -4.7602    0.0000 C   0  0
   -3.3492   -3.9297    0.0000 C   0  0
   -4.0646   -3.5205    0.0000 C   0  0
   -4.0670   -2.6955    0.0000 C   0  0
   -3.3538   -2.2809    0.0000 N   0  0
   -3.3563   -1.4559    0.0000 C   0  0
   -2.6430   -1.0413    0.0000 C   0  0
   -2.6455   -0.2163    0.0000 C   0  0
   -1.9330    0.1943    0.0000 C   0  0
   -1.9351    1.0185    0.0000 C   0  0
   -2.6514    1.4297    0.0000 C   0  0
   -3.3670    1.0107    0.0000 C   0  0
   -3.3613    0.1878    0.0000 C   0  0
   -2.6549    2.2547    0.0000 S   0  0
   -2.6625    3.0833    0.0000 N   0  0
   -1.8300    2.2603    0.0000 O   0  0
   -3.4799    2.2455    0.0000 O   0  0
   -2.6363   -3.5145    0.0000 F   0  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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
  4  5  1  0
 17 20  2  0
  9 10  1  0
  5 21  1  0
M  END

><pIC50 value against TTDS00306>
8.14266750356873

><pIC50 value against TTDR01224>
6.20760831050175

$$$$

  SciTegic12111210002D

 37 41  0  0  0  0            999 V2000
    6.9208   -3.0042    0.0000 C   0  0
    7.5250   -2.6417    0.0000 N   0  0
    3.2167   -3.0417    0.0000 C   0  0
    5.6875   -3.0167    0.0000 C   0  0
    6.3000   -2.6542    0.0000 N   0  0
    3.8292   -2.6792    0.0000 N   0  0
    8.1417   -2.9833    0.0000 C   0  0
    0.1292   -2.0000    0.0000 N   0  0
    5.0667   -2.6667    0.0000 C   0  0
   -1.1083   -2.6917    0.0000 N   0  0
    6.9250   -3.7167    0.0000 N   0  0
    2.6000   -2.6917    0.0000 C   0  0
    4.4542   -3.0292    0.0000 C   0  0
    8.7542   -2.6125    0.0000 C   0  0
    5.6917   -3.7292    0.0000 C   0  0
    3.2250   -3.7500    0.0000 O   0  0
    9.3458   -1.5375    0.0000 N   0  0
    0.7417   -1.6417    0.0000 C   0  0
    2.6000   -1.9792    0.0000 C   0  0
    1.9875   -3.0500    0.0000 C   0  0
    5.0667   -4.0917    0.0000 C   0  0
    0.1167   -2.7167    0.0000 C   0  0
   -0.4708   -1.6417    0.0000 C   0  0
   -0.5000   -3.0542    0.0000 C   0  0
   -1.1000   -1.9792    0.0000 C   0  0
    8.1583   -3.6958    0.0000 C   0  0
    7.5458   -4.0625    0.0000 C   0  0
    1.3667   -1.9917    0.0000 C   0  0
    4.4542   -3.7417    0.0000 C   0  0
    1.9667   -1.6292    0.0000 C   0  0
    1.3750   -2.7042    0.0000 C   0  0
    8.7417   -1.9083    0.0000 C   0  0
   -1.7375   -3.0292    0.0000 C   0  0
    9.3750   -2.9625    0.0000 C   0  0
    9.9750   -1.8833    0.0000 C   0  0
    6.3042   -4.0875    0.0000 C   0  0
    9.9917   -2.5958    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  1  1  0
  6 13  1  0
  7  2  2  0
  8 18  1  0
  9  4  1  0
 10 25  1  0
 11  1  2  0
 12  3  1  0
 13  9  2  0
 14  7  1  0
 15  4  2  0
 16  3  2  0
 17 32  2  0
 18 28  1  0
 19 12  2  0
 20 12  1  0
 21 15  1  0
 22  8  1  0
 23  8  1  0
 24 22  1  0
 25 23  1  0
 26  7  1  0
 27 11  1  0
 28 31  1  0
 29 21  2  0
 30 19  1  0
 31 20  2  0
 32 14  1  0
 33 10  1  0
 34 14  2  0
 35 37  2  0
 36 15  1  0
 37 34  1  0
 27 26  2  0
 29 13  1  0
 17 35  1  0
 28 30  2  0
 24 10  1  0
M  END

><pIC50 value against TTDS00306>
7.51999305704285

><pIC50 value against TTDR01224>
7.49620931694282

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    5.1125   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -2.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0167   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -5.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9042   -2.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9500   -4.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3167   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.6875    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  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

          11280715162D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
    5.0417  -13.3250    0.0000 N   0  3  0  0  0  0           0  0  0
    1.5042  -12.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9250   -9.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2042  -11.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -9.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7542  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167  -12.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625  -13.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542  -12.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250  -11.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250  -12.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750  -13.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -9.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -9.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417  -12.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500  -11.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -9.9625    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2417   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -8.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7917  -12.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1250  -14.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750  -12.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625  -14.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3292  -12.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4250  -10.6625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1750  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750  -14.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500  -14.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250  -12.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792  -12.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792  -10.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792  -11.2750    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 10  2  0     0  0
  5  9  2  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10 17  1  0     0  0
 11 14  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14 10  1  0     0  0
 15 12  2  0     0  0
 16  1  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  2  2  0     0  0
 22  2  2  0     0  0
 23  6  1  0     0  0
 24  6  2  0     0  0
 25  6  2  0     0  0
 26  6  2  0     0  0
 27  3  1  0     0  0
 28  2  1  0     0  0
 29 18  2  0     0  0
 30 15  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33 11  1  0     0  0
 34 30  1  0     0  0
 35 30  2  0     0  0
 36 31  1  0     0  0
 37 31  1  0     0  0
 38 32  1  0     0  0
 39 32  1  0     0  0
 40 35  1  0     0  0
 41 34  2  0     0  0
 42 41  1  0     0  0
 13 15  1  0     0  0
  5 11  1  0     0  0
 40 42  2  0     0  0
M  CHG  2   1   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

  SciTegic01161211212D

 18 19  0  0  0  0            999 V2000
   -4.7183   -3.7535    0.0000 C   0  0
   -4.7195   -4.5815    0.0000 N   0  0
   -4.0040   -4.9948    0.0000 C   0  0
   -3.2868   -4.5811    0.0000 N   0  0
   -3.2897   -3.7498    0.0000 C   0  0
   -4.0058   -3.3403    0.0000 C   0  0
   -2.5762   -3.3342    0.0000 N   0  0
   -1.8595   -3.7444    0.0000 C   0  0
   -4.0042   -5.8206    0.0000 N   0  0
   -1.8597   -4.5678    0.0000 C   0  0
   -1.1439   -4.9779    0.0000 C   0  0
   -0.4293   -4.5623    0.0000 C   0  0
   -0.4351   -3.7323    0.0000 C   0  0
   -1.1516   -3.3259    0.0000 C   0  0
    0.2879   -4.9715    0.0000 S   0  0
    0.2921   -5.7973    0.0000 N   0  0
    0.6964   -4.2539    0.0000 O   0  0
    1.0843   -5.1840    0.0000 O   0  0
  3  9  1  0
  4  5  1  0
  8 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  8  1  0
  5  7  1  0
 12 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 15 18  2  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.96257350205938

$$$$

          11280715482D 1   1.00000     0.00000     0

 51 58  0     0  0            999 V2000
    5.5417   -3.6542    0.0000 Zn  0  0  0  0  0  0           0  0  0
    3.3667   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9792   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0292   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8792   -7.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8542   -2.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3917   -4.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5417   -2.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1625    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -8.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 25  1  0     0  0
  9 24  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21 13  1  0     0  0
 22  2  1  0     0  0
 23  3  1  0     0  0
 24 39  1  0     0  0
 25 38  2  0     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28  8  2  0     0  0
 29  8  2  0     0  0
 30  9  2  0     0  0
 31  9  2  0     0  0
 32 13  2  0     0  0
 33 12  1  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 40  2  0     0  0
 37 42  1  0     0  0
 38 41  1  0     0  0
 39 43  2  0     0  0
 40 22  1  0     0  0
 41 22  2  0     0  0
 42 23  2  0     0  0
 43 23  1  0     0  0
 44 21  2  0     0  0
 45 20  1  0     0  0
 46 32  1  0     0  0
 47 33  2  0     0  0
 48 47  1  0     0  0
 49 46  2  0     0  0
 50 46  1  0     0  0
 51 47  1  0     0  0
 15  7  1  0     0  0
 14  6  1  0     0  0
 37 24  2  0     0  0
 36 25  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 45 48  2  0     0  0
 44 49  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30980391997149

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 Br  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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.69897000433602

><pIC50 value against TTDR01224>
9

$$$$

  SciTegic01161211222D

  9  8  0  0  0  0            999 V2000
    7.1417   -5.0208    0.0000 C   0  0
    7.8561   -4.6083    0.0000 C   0  0
    8.5706   -5.0208    0.0000 C   0  0
    9.2851   -4.6083    0.0000 C   0  0
    9.9996   -5.0208    0.0000 N   0  0
   10.7140   -4.6083    0.0000 S   0  0
   11.4285   -5.0208    0.0000 N   0  0
   11.2958   -4.0167    0.0000 O   0  0
   10.2958   -3.8875    0.0000 O   0  0
  4  5  1  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  6  7  1  0
  3  4  1  0
  6  8  2  0
  6  9  2  0
M  END

><pIC50 value against TTDS00306>
6.82973828460504

><pIC50 value against TTDR01224>
6.7619538968712

$$$$

          11280715442D 1   1.00000     0.00000     0

 58 62  0     0  0            999 V2000
    3.9292    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -3.2000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1792    3.2083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7375    3.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7500   -3.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3542    2.8208    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3667   -2.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4125    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6000    3.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917    3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3833    0.8208    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3833   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7375    4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375    2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7083   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7083    1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4000   -2.8625    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4000    2.8625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5542    3.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1333   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1333    1.6458    0.0000 N   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
    0.4500   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0917   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3833   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3833    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 20  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 12  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13 15  1  0     0  0
 14  1  2  0     0  0
 15  9  2  0     0  0
 16 14  1  0     0  0
 17 32  1  0     0  0
 18 37  2  0     0  0
 19  4  1  0     0  0
 20 40  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23  4  2  0     0  0
 24  4  2  0     0  0
 25 54  1  0     0  0
 26 46  1  0     0  0
 27  5  2  0     0  0
 28  5  2  0     0  0
 29  6  2  0     0  0
 30  6  2  0     0  0
 31 18  1  0     0  0
 32 43  1  0     0  0
 33 18  1  0     0  0
 34 17  1  0     0  0
 35  5  1  0     0  0
 36  6  1  0     0  0
 37 57  1  0     0  0
 38 17  2  0     0  0
 39 51  2  0     0  0
 40 52  1  0     0  0
 41 19  2  0     0  0
 42 19  1  0     0  0
 43 50  1  0     0  0
 44 31  1  0     0  0
 45 47  1  0     0  0
 46 48  1  0     0  0
 47 25  1  0     0  0
 48 25  1  0     0  0
 49 41  1  0     0  0
 50 42  2  0     0  0
 51 44  1  0     0  0
 52 44  2  0     0  0
 53 26  1  0     0  0
 54 56  1  0     0  0
 55 53  1  0     0  0
 56 58  1  0     0  0
 57 55  1  0     0  0
 58 38  1  0     0  0
 10 16  2  0     0  0
 49 43  2  0     0  0
 45 26  1  0     0  0
 39 20  1  0     0  0
  2 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715462D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    8.7667   -2.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0667   -7.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -6.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -6.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -9.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -9.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6667   -9.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0125   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -9.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -7.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -7.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542  -10.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -7.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292  -10.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292  -10.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250  -11.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6500   -7.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625  -11.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  2  0     0  0
  4  7  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7 28  1  0     0  0
  8 16  1  0     0  0
  9 15  1  0     0  0
 10  8  2  0     0  0
 11  9  2  0     0  0
 12 26  1  0     0  0
 13 25  1  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 18  2  0     0  0
 26 17  2  0     0  0
 27  1  1  0     0  0
 28 36  1  0     0  0
 29 14  1  0     0  0
 30 14  2  0     0  0
 31 10  1  0     0  0
 32 11  1  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 33  2  0     0  0
 36 43  1  0     0  0
 37 17  1  0     0  0
 38 18  1  0     0  0
 39 37  1  0     0  0
 40 38  1  0     0  0
 41 24  1  0     0  0
 42 23  1  0     0  0
 43 35  1  0     0  0
 35 34  1  0     0  0
  2  6  2  0     0  0
 13 24  2  0     0  0
 12 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.11633856484638

><pIC50 value against TTDR01224>
5.07058107428571

$$$$

  SciTegic01161211232D

 36 38  0  0  0  0            999 V2000
   -4.4598    1.3792    0.0000 C   0  0
   -4.4609    0.5518    0.0000 C   0  0
   -3.7461    0.1390    0.0000 C   0  0
   -3.7479    1.7920    0.0000 C   0  0
   -3.0325    1.3828    0.0000 C   0  0
   -3.0323    0.5518    0.0000 C   0  0
   -2.2418    0.2952    0.0000 N   0  0
   -1.7535    0.9677    0.0000 C   0  0
   -2.2427    1.6391    0.0000 C   0  0
   -1.8324    2.3532    0.0000 C   0  0
   -1.0063    2.3538    0.0000 C   0  0
   -0.5956    3.0684    0.0000 C   0  0
   -1.0098    3.7829    0.0000 C   0  0
   -1.8391    3.7782    0.0000 C   0  0
   -2.2461    3.0631    0.0000 C   0  0
   -0.9285    0.9684    0.0000 C   0  0
   -0.5154    0.2543    0.0000 N   0  0
   -0.5166    1.6832    0.0000 O   0  0
    0.3096    0.2549    0.0000 N   0  3
   -5.1743    1.7915    0.0000 S   0  0
   -5.8887    1.3789    0.0000 N   0  0
   -5.7625    2.3792    0.0000 O   0  0
   -4.5917    2.3792    0.0000 O   0  0
    0.7180   -0.4592    0.0000 C   0  0
    1.5423   -0.4589    0.0000 C   0  0
    1.9550    0.2565    0.0000 C   0  0
    1.5375    0.9730    0.0000 C   0  0
    0.7146    0.9691    0.0000 C   0  0
    0.3042   -1.1729    0.0000 C   0  0
    0.2977    1.6810    0.0000 C   0  0
    2.7800    0.2582    0.0000 C   0  0
    1.8454    2.9983    0.0000 Cl  0  0
    1.2600    3.5838    0.0000 O   0  0
    2.4267    3.5838    0.0000 O   0  0
    1.2600    2.4171    0.0000 O   0  0
    2.4267    2.4171    0.0000 O   0  5
 15 10  1  0
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 32 34  2  0
 32 33  2  0
 32 35  2  0
 32 36  1  0
M  CHG  2  19   1  36  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
8.18708664335714

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    2.9292   -5.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -4.4292    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9208   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -5.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7833   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -6.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -5.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6375   -5.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7000   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6 15  1  0     0  0
  7 16  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16 23  1  0     0  0
 17  4  1  0     0  0
 18  2  1  0     0  0
 19  7  2  0     0  0
 20  3  1  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 28  2  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 17  2  0     0  0
 23 25  2  0     0  0
 26  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    3.4500   -3.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4500   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0250   -1.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8875   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2750   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3125   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -5.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4542   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6000   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.8875    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4 18  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 20  1  0     0  0
  5 12  1  1     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 13  2  0     0  0
 18 10  2  0     0  0
 19  1  1  0     0  0
 20 28  1  0     0  0
 21  6  2  0     0  0
 22  8  2  0     0  0
 23 25  1  0     0  0
 24 11  2  0     0  0
 25 14  2  0     0  0
 26  6  1  0     0  0
 27  8  1  0     0  0
 28 26  1  0     0  0
 29 14  1  0     0  0
  7 23  2  0     0  0
 17  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280715552D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   10.6851  -15.2098    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4254  -15.5678    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0027  -14.9746    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6183  -14.2441    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7990  -14.3918    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0328  -13.5354    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8579  -13.5401    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2765  -12.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1015  -12.8320    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8660  -12.1100    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5037  -13.5524    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3279  -13.5574    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7439  -12.8420    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3325  -12.1243    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5095  -12.1229    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9569  -15.5966    0.0000 C   0  0  1  0  0  0           0  0  0
    9.9693  -16.4440    0.0000 C   0  0  1  0  0  0           0  0  0
    9.2529  -16.8545    0.0000 C   0  0  1  0  0  0           0  0  0
    9.2529  -17.6796    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5405  -16.4440    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8241  -16.8545    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5405  -15.6190    0.0000 C   0  0  2  0  0  0           0  0  0
    9.2529  -15.2044    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5689  -12.8445    0.0000 S   0  0  3  0  0  0           0  0  0
   17.3925  -12.8443    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5677  -13.6694    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5716  -12.0194    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8289  -15.2098    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8274  -14.3889    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6857  -16.8545    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6884  -17.6795    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042  -18.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9753  -18.0943    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
  1  2  1  0     0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 30  1  6     0  0
 17 18  1  0     0  0
 18 19  1  1     0  0
 18 20  1  0     0  0
 20 21  1  6     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 16 23  1  0     0  0
 11 12  1  0     0  0
 13 24  1  0     0  0
  4  6  1  0     0  0
 24 25  1  0     0  0
 12 13  2  0     0  0
 24 26  2  0     0  0
  2  3  2  0     0  0
 24 27  2  0     0  0
 13 14  1  0     0  0
 22 28  1  1     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.57675412606319

><pIC50 value against TTDR01224>
5.04095860767891

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -4.1125    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.4875    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0792   -2.8000    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4083    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5208    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4083    2.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -3.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    0.2458    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.8333    2.6958    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.7875   -0.5917    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.2417    1.8625    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4500    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11 22  1  0     0  0
 12 20  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  4  2  0     0  0
 19  3  1  0     0  0
 20 32  1  0     0  0
 21 29  1  0     0  0
 22 30  2  0     0  0
 23 31  2  0     0  0
 24 10  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 24  2  0     0  0
 30 24  1  0     0  0
 31 33  1  0     0  0
 32 33  2  0     0  0
 33 35  1  0     0  0
 34 17  1  0     0  0
 35 34  1  0     0  0
  8  9  2  0     0  0
 11 21  2  0     0  0
 12 23  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
5.22184874961636

$$$$

  SciTegic01161211222D

 21 22  0  0  0  0            999 V2000
    5.4717    1.7411    0.0000 C   0  0
    5.4705    0.9140    0.0000 C   0  0
    6.1850    0.5013    0.0000 C   0  0
    6.9013    0.9145    0.0000 C   0  0
    6.8984    1.7447    0.0000 C   0  0
    6.1832    2.1537    0.0000 C   0  0
    4.7559    0.5022    0.0000 S   0  0
    4.7553   -0.3225    0.0000 N   0  0
    4.3360    1.2204    0.0000 O   0  0
    3.9528    0.2916    0.0000 O   0  0
    7.6110    2.1597    0.0000 N   0  0
    8.3268    1.7501    0.0000 S   0  0
    9.0395    2.1651    0.0000 C   0  0
    8.7344    1.0413    0.0000 O   0  0
    7.9097    1.0413    0.0000 O   0  0
    9.7537    1.7521    0.0000 C   0  0
   10.4658    2.1664    0.0000 C   0  0
   10.4631    2.9921    0.0000 C   0  0
    9.7424    3.4015    0.0000 C   0  0
    9.0331    2.9848    0.0000 C   0  0
   11.1753    3.4080    0.0000 N   0  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  2  7  1  0
 12 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 13  1  0
  7 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.3767507096021

$$$$

          11280715082D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    7.8292    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5792    1.2708    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6625    0.1333    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.6792    0.0000 N   0  3  0  0  0  0           0  0  0
    6.4375   -0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167    1.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5875   -4.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5042    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042    0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -4.9292    0.0000 O   0  5  0  0  0  0           0  0  0
    6.5792   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4125   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2917    1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -0.7667    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  1  1  0     0  0
  5  4  1  0     0  0
  6 17  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 30  2  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  3  1  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29 14  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
 37 34  2  0     0  0
 38 37  1  0     0  0
  5 10  2  0     0  0
 31 17  1  0     0  0
 16 13  2  0     0  0
 36 38  2  0     0  0
M  CHG  2   6   1  22  -1
M  END

><pIC50 value against TTDS00306>
9.69897000433602

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

  SciTegic12011113542D

 27 28  0  0  0  0            999 V2000
    2.9507   -4.7712    0.0000 O   0  0
    2.5317   -5.4818    0.0000 S   0  0
    3.3566   -5.4894    0.0000 O   0  0
    0.4262   -4.1927    0.0000 C   0  0
    0.3997   -5.0176    0.0000 C   0  0
    1.1023   -5.4485    0.0000 C   0  0
    1.8283   -5.0548    0.0000 C   0  0
    1.8473   -4.2257    0.0000 C   0  0
    1.1440   -3.7985    0.0000 C   0  0
    2.5119   -6.3096    0.0000 N   0  0
   -0.2949   -3.7665    0.0000 N   0  0
   -2.4511   -4.9895    0.0000 N   0  0
   -1.7378   -5.4087    0.0000 C   0  0
   -1.0202   -5.0007    0.0000 N   0  0
   -1.0147   -4.1735    0.0000 C   0  0
   -1.7328   -3.7562    0.0000 N   0  0
   -2.4474   -4.1666    0.0000 C   0  0
   -3.1605   -3.7517    0.0000 N   0  0
   -3.8763   -4.1617    0.0000 C   0  0
   -1.7437   -6.2337    0.0000 N   0  0
   -2.4612   -6.6410    0.0000 C   0  0
   -2.4671   -7.4660    0.0000 C   0  0
   -3.1845   -7.8734    0.0000 O   0  0
   -1.7556   -7.8836    0.0000 O   0  0
   -4.5894   -3.7468    0.0000 C   0  0
   -5.3053   -4.1569    0.0000 O   0  0
   -4.5866   -2.9218    0.0000 O   0  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 13 20  1  0
  2 10  1  0
 20 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  2  0
  6  7  2  0
 19 25  1  0
 12 13  2  0
 25 26  1  0
  2  1  2  0
 25 27  2  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.42481215507234

><pIC50 value against TTDR01224>
5.34198860334289

$$$$

          11280714532D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.2125   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -9.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9500   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8000   -8.6375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9042   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -7.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -9.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -8.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -8.6167    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  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8 17  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  6  2  0     0  0
 22 13  2  0     0  0
 23 12  2  0     0  0
 24 21  1  0     0  0
 25 12  1  0     0  0
 26 13  1  0     0  0
  6  5  1  0     0  0
 24 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.31875876262441

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -0.2958   -4.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0125   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -3.1542    0.0000 I   0  0  0  0  0  0           0  0  0
    6.5292   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -3.7625    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.36653154442041

$$$$

          11280715112D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.8042   -2.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2292   -6.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -7.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -6.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -6.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3 13  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  2  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  6  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 17  1  0     0  0
 20 25  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 19 18  2  0     0  0
 22  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.69897000433602

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    8.6500   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3792   -2.4250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5667   -3.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3417   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7875   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1042   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750   -3.8292    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 24  1  0     0  0
 24 14  1  0     0  0
  5  8  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          11280715302D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
    2.4750   -7.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8917   -7.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4750   -7.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4667   -7.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8917   -7.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875   -8.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5792   -8.1042    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0500   -7.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4917   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2667   -8.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7542   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9500   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1542   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -7.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7167   -8.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6417   -6.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2792   -8.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7250   -8.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0292   -6.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4542   -8.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6417   -7.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6417   -6.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4625   -7.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8667   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250   -7.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0000   -6.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292   -7.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7167   -8.7292    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3500   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -6.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1000   -6.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5542   -6.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6375   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -8.5792    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  5  1  0     0  0
  8 15  1  0     0  0
  9 13  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 18  1  0     0  0
 14 10  1  0     0  0
 15 41  2  0     0  0
 16  8  2  0     0  0
 17  8  2  0     0  0
 18 31  2  0     0  0
 19  9  2  0     0  0
 20  9  2  0     0  0
 21  2  1  0     0  0
 22  2  1  0     0  0
 23  1  1  0     0  0
 24  1  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31 12  1  0     0  0
 32 10  2  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35  7  1  0     0  0
 36  7  1  0     0  0
 37  9  1  0     0  0
 38 11  1  0     0  0
 39 11  1  0     0  0
 40 11  1  0     0  0
 41 45  1  0     0  0
 42 44  2  0     0  0
 43 14  1  0     0  0
 44 43  1  0     0  0
 45 43  2  0     0  0
 46 47  1  0     0  0
 47 48  2  0     0  0
 48 31  1  0     0  0
 15 42  1  0     0  0
 13 46  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

  CDK    9/16/09,9:59

 14 14  0  0  0  0  0  0  0  0999 V2000
   15.0987  -22.4702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7535  -21.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4783  -21.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6669  -21.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4258  -21.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6445  -22.2691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5522  -22.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7491  -23.0089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9474  -23.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5523  -22.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490  -23.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8639  -22.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116  -23.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739  -21.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
  1  2  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  8 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 11  2  0  0  0  0 
  2  3  2  0  0  0  0 
  6 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6 13  2  0  0  0  0 
  6 14  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.0268721464003

><pIC50 value against TTDR01224>
6.98716277529483

$$$$

  SciTegic01161211212D

 19 19  0  0  0  0            999 V2000
   11.2354    0.8717    0.0000 C   0  0
    9.8046    0.8788    0.0000 C   0  0
    9.8014    0.0517    0.0000 C   0  0
   10.5206   -0.3636    0.0000 C   0  0
   11.2341    0.0489    0.0000 C   0  0
   11.9484   -0.3640    0.0000 S   0  0
   11.9479   -1.1890    0.0000 N   0  0
   12.7826   -0.3631    0.0000 O   0  0
   12.1724    0.4356    0.0000 O   0  0
   10.5206    1.2886    0.0000 C   0  0
    9.0917    1.2940    0.0000 C   0  0
    8.3756    0.8842    0.0000 N   0  0
    7.6627    1.2994    0.0000 C   0  0
    7.6658    2.1244    0.0000 O   0  0
    6.9467    0.8896    0.0000 C   0  0
    6.2338    1.3048    0.0000 C   0  0
    5.5178    0.8951    0.0000 C   0  0
    6.9436    0.0646    0.0000 C   0  0
    6.2275   -0.3451    0.0000 C   0  0
  6  9  2  0
 10  2  1  0
  4  5  2  0
  2 11  1  0
  5  1  1  0
 11 12  1  0
  1 10  2  0
 12 13  1  0
  5  6  1  0
 13 14  2  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 15 16  1  0
 16 17  1  0
  6  8  2  0
 15 18  1  0
  3  4  1  0
 18 19  1  0
M  END

><pIC50 value against TTDS00306>
6.84466396253494

><pIC50 value against TTDR01224>
7.08618614761628

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    5.6875  -12.6042    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5375   -8.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4042  -13.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250  -12.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167  -13.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042  -12.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375  -12.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292  -11.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042  -10.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.3667   -8.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -8.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292  -13.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417  -10.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125  -13.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9667  -11.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0875  -11.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5542  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250  -14.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -14.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625  -10.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750  -10.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7  4  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23 11  2  0     0  0
 24 26  2  0     0  0
 25  9  1  0     0  0
 26 14  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 15  1  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
  8  9  1  0     0  0
 12  6  2  0     0  0
 36 38  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   12.7167   -3.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9250   -3.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2000   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2125   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6417   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0250   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4125   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6167   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2292   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3917   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7042   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1625   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6000   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.4625    0.0000 I   0  0  0  0  0  0           0  0  0
    1.9375   -2.0667    0.0000 I   0  0  0  0  0  0           0  0  0
    5.0750   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -2.9750    0.0000 O   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
    5.0875   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 32  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 44  1  0     0  0
 24 31  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31  8  1  0     0  0
 32 23  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 24  1  0     0  0
 36 23  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 19  1  0     0  0
 40 20  1  0     0  0
 41 48  1  0     0  0
 42 45  1  0     0  0
 43 24  1  0     0  0
 44 46  1  0     0  0
 45 43  1  0     0  0
 46 41  1  0     0  0
 47 42  1  0     0  0
 48 47  1  0     0  0
 12 14  2  0     0  0
  6  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.11918640771921

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    9.9111    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9099    0.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6247    0.1348    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6229    1.7878    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3383    1.3787    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3371    0.5502    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0501    0.1372    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7688    0.5482    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7699    1.3767    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0524    1.7942    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1965    1.7874    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6264   -0.6902    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4854    1.7874    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1973    1.3685    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9123    1.7786    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9147    2.6045    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1962    3.0185    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4842    2.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4821    0.1337    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6296    3.0162    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6255    1.3640    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  6  1  0     0  0
  1 11  1  0     0  0
  3 12  1  0     0  0
  2  3  1  0     0  0
  9 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  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
 18 13  1  0     0  0
  6  7  1  0     0  0
  8 19  1  0     0  0
  7  8  1  0     0  0
 16 20  1  0     0  0
  8  9  1  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.73518217699046

><pIC50 value against TTDR01224>
5.61618463401957

$$$$

  SciTegic01181116592D

 30 32  0  0  0  0            999 V2000
   -3.4889   -1.0083    0.0000 C   0  0
   -3.4901   -1.8357    0.0000 C   0  0
   -2.7753   -2.2485    0.0000 C   0  0
   -2.0588   -1.8352    0.0000 C   0  0
   -2.0617   -1.0047    0.0000 C   0  0
   -2.7771   -0.5955    0.0000 C   0  0
   -2.7790    0.2294    0.0000 N   0  0
   -2.1131    0.7163    0.0000 C   0  0
   -2.3699    1.5003    0.0000 C   0  0
   -3.1954    1.4977    0.0000 C   0  0
   -3.4479    0.7123    0.0000 C   0  0
   -1.3277    0.4637    0.0000 C   0  0
   -1.9628    2.2178    0.0000 C   0  0
   -1.1378    2.2240    0.0000 N   0  0
   -2.3806    2.9292    0.0000 O   0  0
   -2.7755   -3.0735    0.0000 S   0  0
   -2.0611   -3.4862    0.0000 N   0  0
   -3.5792   -3.2833    0.0000 O   0  0
   -2.9958   -3.8667    0.0000 O   0  0
   -4.1574    0.2933    0.0000 C   0  0
   -4.8747    0.7032    0.0000 C   0  0
   -5.5862    0.2870    0.0000 C   0  0
   -5.5816   -0.5389    0.0000 C   0  0
   -4.8596   -0.9468    0.0000 C   0  0
   -4.1511   -0.5283    0.0000 C   0  0
   -0.7307    2.9416    0.0000 C   0  0
    0.0943    2.9478    0.0000 C   0  0
    0.5014    3.6653    0.0000 N   0  0
    1.3264    3.6715    0.0000 C   0  0
    0.0836    4.3767    0.0000 C   0  0
  1  2  2  0
 13 15  2  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 11 20  1  0
  8 12  1  0
 14 26  1  0
  6  1  1  0
 26 27  1  0
  9 13  1  0
 27 28  1  0
  7  8  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
M  END

><pIC50 value against TTDS00306>
6.40782324260413

><pIC50 value against TTDR01224>
5.77185639240226

$$$$

  SciTegic01161211243D

 23 24  0  0  0  0            999 V2000
    6.5834  -21.9345    0.0000 C   0  0
    7.2967  -21.5199    0.0000 N   0  0
    7.2942  -20.6948    0.0000 C   0  0
    8.0075  -20.2802    0.0000 C   0  0
    8.0050  -19.4551    0.0000 C   0  0
    8.7176  -19.0445    0.0000 C   0  0
    8.7155  -18.2202    0.0000 C   0  0
    7.9991  -17.8090    0.0000 C   0  0
    7.2835  -18.2280    0.0000 C   0  0
    7.2892  -19.0510    0.0000 C   0  0
    7.9956  -16.9839    0.0000 S   0  0
    7.9880  -16.1553    0.0000 N   0  0
    8.8206  -16.9783    0.0000 O   0  0
    7.1706  -16.9931    0.0000 O   0  0
    6.5858  -22.7595    0.0000 C   0  0
    5.8725  -23.1687    0.0000 C   0  0
    5.8746  -23.9929    0.0000 C   0  0
    6.5909  -24.4041    0.0000 C   0  0
    7.3066  -23.9850    0.0000 C   0  0
    7.3010  -23.1622    0.0000 C   0  0
    8.0237  -24.3928    0.0000 C   0  0
    8.0291  -25.2179    0.0000 O   0  0
    8.7356  -23.9757    0.0000 O   0  0
  5  6  2  0
 11 12  1  0
  1  2  1  0
 11 13  2  0
  6  7  1  0
 11 14  2  0
  3  4  1  0
  1 15  1  0
  7  8  2  0
 15 16  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 15  1  0
 10  5  1  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
  8 11  1  0
 21 23  2  0
M  END

><pIC50 value against TTDS00306>
7.24412514432751

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280715482D 1   1.00000     0.00000     0

 49 56  0     0  0            999 V2000
    5.5417   -3.6542    0.0000 Zn  0  0  0  0  0  0           0  0  0
    3.3667   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9792   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0292   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8792   -7.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8542   -2.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3917   -4.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5417   -2.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1125   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292    1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -8.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 23  1  0     0  0
  9 22  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 26  1  0     0  0
 19 27  1  0     0  0
 20  3  1  0     0  0
 21  2  1  0     0  0
 22 37  1  0     0  0
 23 36  2  0     0  0
 24  1  1  0     0  0
 25  1  1  0     0  0
 26 15  1  0     0  0
 27 14  2  0     0  0
 28  8  2  0     0  0
 29  8  2  0     0  0
 30  9  2  0     0  0
 31  9  2  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 38  2  0     0  0
 35 40  1  0     0  0
 36 39  1  0     0  0
 37 41  2  0     0  0
 38 21  1  0     0  0
 39 21  2  0     0  0
 40 20  2  0     0  0
 41 20  1  0     0  0
 42 14  1  0     0  0
 43 15  2  0     0  0
 44 26  2  0     0  0
 45 27  1  0     0  0
 46 43  1  0     0  0
 47 42  2  0     0  0
 48 47  1  0     0  0
 49 46  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 35 22  2  0     0  0
 34 23  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 45 48  2  0     0  0
 44 49  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.49485002168009

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

  SciTegic01181116592D

 38 42  0  0  0  0            999 V2000
    5.2111  -25.3500    0.0000 C   0  0
    5.2099  -26.1773    0.0000 C   0  0
    5.9247  -26.5902    0.0000 C   0  0
    6.6412  -26.1769    0.0000 C   0  0
    6.6383  -25.3463    0.0000 C   0  0
    5.9229  -24.9372    0.0000 C   0  0
    5.9210  -24.1123    0.0000 N   0  0
    6.5869  -23.6253    0.0000 C   0  0
    6.3301  -22.8414    0.0000 C   0  0
    5.5046  -22.8439    0.0000 C   0  0
    5.2521  -23.6293    0.0000 C   0  0
    7.3723  -23.8779    0.0000 C   0  0
    6.7372  -22.1238    0.0000 C   0  0
    7.5622  -22.1177    0.0000 N   0  0
    6.3194  -21.4125    0.0000 O   0  0
    5.9245  -27.4152    0.0000 S   0  0
    6.6389  -27.8279    0.0000 N   0  0
    5.1208  -27.6250    0.0000 O   0  0
    5.7042  -28.2083    0.0000 O   0  0
    4.5426  -24.0484    0.0000 C   0  0
    3.8253  -23.6385    0.0000 C   0  0
    3.8404  -25.2885    0.0000 C   0  0
    4.5489  -24.8699    0.0000 C   0  0
    7.9693  -21.4001    0.0000 C   0  0
    8.7943  -21.3939    0.0000 C   0  0
    9.2014  -20.6764    0.0000 N   0  0
   10.0259  -20.6737    0.0000 C   0  0
   10.4329  -19.9602    0.0000 C   0  0
   10.0186  -19.2464    0.0000 N   0  0
    9.1926  -19.2507    0.0000 C   0  0
    8.7810  -19.9687    0.0000 C   0  0
    3.1184  -24.8805    0.0000 C   0  0
    3.1136  -24.0570    0.0000 C   0  0
    2.3991  -23.6512    0.0000 C   0  0
    1.6889  -24.0678    0.0000 C   0  0
    1.6978  -24.8945    0.0000 C   0  0
    2.4128  -25.2965    0.0000 C   0  0
   10.4284  -18.5304    0.0000 C   0  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 33  1  0
 10 11  2  0
 32 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  1  0
  3 16  1  0
 33 34  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 37 32  2  0
 16 18  2  0
 29 38  1  0
M  END

><pIC50 value against TTDS00306>
6.70774392864352

><pIC50 value against TTDR01224>
5.60397510339141

$$$$

          11280715122D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    3.0042   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3625   -0.0250    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -0.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3375    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    1.1875    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 17  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.43179827593301

><pIC50 value against TTDR01224>
6.43179827593301

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    1.3125  -11.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292   -8.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542  -12.9542    0.0000 N   0  3  0  0  0  0           0  0  0
    2.0042  -10.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -8.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0042  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167  -11.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625  -13.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500  -12.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292  -10.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292  -12.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7292  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667  -12.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667  -12.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625  -11.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -8.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -8.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292  -12.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417  -10.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -9.5875    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -8.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042  -11.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292  -13.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792  -11.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -9.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4375  -11.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -14.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -12.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000  -11.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -10.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  7  2  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12  8  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15 17  2  0     0  0
 16 14  1  0     0  0
 17  9  1  0     0  0
 18 10  2  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  6  1  0     0  0
 24  6  2  0     0  0
 25  6  2  0     0  0
 26  6  2  0     0  0
 27  2  1  0     0  0
 28  1  1  0     0  0
 29 14  2  0     0  0
 30 15  1  0     0  0
 31 11  1  0     0  0
 32 10  1  0     0  0
 33  9  1  0     0  0
 34 30  1  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
 37 34  2  0     0  0
 38 37  1  0     0  0
  5 11  1  0     0  0
 18 15  1  0     0  0
 36 38  2  0     0  0
M  CHG  2   3   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

          11280715312D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    6.0792    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1292   -3.5417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2417   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792    0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 15  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13  1  1  0     0  0
 14  6  2  0     0  0
 15 24  1  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19 21  1  0     0  0
 20  6  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.93930215964639

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
   -1.9842   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9535   -0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.0105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9535    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -0.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7689    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    2.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    1.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
 16  4  1  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  1  0  0  0
 13  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280715482D 1   1.00000     0.00000     0

 51 58  0     0  0            999 V2000
    4.6875   -3.9750    0.0000 Zn  0  0  0  0  0  0           0  0  0
    2.5042   -3.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1250   -4.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9625   -7.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9917   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -4.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -4.8000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3667   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6792   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 21  1  0     0  0
  9 20  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 26  1  0     0  0
 19 27  1  0     0  0
 20 37  1  0     0  0
 21 34  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  2  1  0     0  0
 25  3  1  0     0  0
 26 13  1  0     0  0
 27 12  2  0     0  0
 28  8  2  0     0  0
 29  8  2  0     0  0
 30  9  2  0     0  0
 31  9  2  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 41  1  0     0  0
 35 42  1  0     0  0
 36 40  2  0     0  0
 37 43  2  0     0  0
 38 25  1  0     0  0
 39 24  1  0     0  0
 40 39  1  0     0  0
 41 39  2  0     0  0
 42 38  2  0     0  0
 43 38  1  0     0  0
 44 13  2  0     0  0
 45 12  1  0     0  0
 46 27  1  0     0  0
 47 26  2  0     0  0
 48 45  2  0     0  0
 49 44  1  0     0  0
 50 49  2  0     0  0
 51 48  1  0     0  0
 15  7  1  0     0  0
 14  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 35 20  2  0     0  0
 36 21  1  0     0  0
 46 51  2  0     0  0
 47 50  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.72124639904717

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280714532D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    3.1292   -6.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6125   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -6.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -7.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18 24  1  0     0  0
 19  7  1  0     0  0
 20  6  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 22  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0268721464003

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

  CDK    5/12/10,14:52

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.3981   -6.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056   -7.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8222   -7.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8218   -6.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087   -5.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361   -7.5856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3064   -7.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1123   -8.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9887   -8.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -5.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -6.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -5.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410   -6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9699   -6.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -5.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -5.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4  7  1  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 
 15 11  2  0  0  0  0 
  3  4  2  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 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

          11280715362D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    8.1625   -4.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0042   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -7.1125    0.0000 I   0  0  0  0  0  0           0  0  0
    4.9917   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 17  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 14  1  0     0  0
 18  1  1  0     0  0
 19  5  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 15  2  0     0  0
 25 22  1  0     0  0
 11 16  2  0     0  0
  4  2  1  0     0  0
 22 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.21467016498923

$$$$

  SciTegic01161211252D

 20 20  0  0  0  0            999 V2000
   14.2819  -24.2541    0.0000 C   0  0
   14.9956  -25.4944    0.0000 C   0  0
   15.7120  -25.0810    0.0000 C   0  0
   15.7091  -24.2505    0.0000 C   0  0
   14.9938  -23.8414    0.0000 C   0  0
   14.9913  -23.0164    0.0000 S   0  0
   15.7045  -22.6017    0.0000 N   0  0
   14.5708  -22.2958    0.0000 O   0  0
   14.1875  -23.2250    0.0000 O   0  0
   14.9954  -26.3194    0.0000 N   0  0
   14.2808  -26.7317    0.0000 C   0  0
   14.2806  -27.5567    0.0000 O   0  0
   13.5664  -26.3190    0.0000 C   0  0
   13.5666  -25.4940    0.0000 C   0  0
   12.8518  -26.7313    0.0000 C   0  0
   14.2812  -25.0817    0.0000 C   0  0
   12.8522  -25.0813    0.0000 C   0  0
   12.8524  -24.2563    0.0000 C   0  0
   12.1375  -26.3187    0.0000 C   0  0
   12.1381  -23.8437    0.0000 C   0  0
 16  2  1  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
  3  4  1  0
 15 19  1  0
  6  9  2  0
 18 20  1  0
M  END

><pIC50 value against TTDS00306>
7.99139982823808

><pIC50 value against TTDR01224>
8.01322826573375

$$$$

  SciTegic01161211242D

 37 39  0  0  0  0            999 V2000
    6.3652   -4.0666    0.0000 C   0  0
    6.3641   -4.8940    0.0000 C   0  0
    7.0789   -5.3069    0.0000 C   0  0
    7.0771   -3.6539    0.0000 C   0  0
    7.7925   -4.0630    0.0000 C   0  0
    7.7927   -4.8940    0.0000 C   0  0
    8.5832   -5.1506    0.0000 N   0  0
    9.0715   -4.4781    0.0000 C   0  0
    8.5823   -3.8067    0.0000 C   0  0
    8.9926   -3.0927    0.0000 C   0  0
    9.8187   -3.0920    0.0000 C   0  0
   10.2294   -2.3774    0.0000 C   0  0
    9.8152   -1.6630    0.0000 C   0  0
    8.9859   -1.6676    0.0000 C   0  0
    8.5789   -2.3828    0.0000 C   0  0
    9.8965   -4.4774    0.0000 C   0  0
   10.3096   -5.1916    0.0000 N   0  0
   10.3084   -3.7626    0.0000 O   0  0
   11.1346   -5.1909    0.0000 N   0  3
    5.6507   -3.6543    0.0000 S   0  0
    4.9363   -4.0670    0.0000 N   0  0
    5.0625   -3.0667    0.0000 O   0  0
    6.2333   -3.0667    0.0000 O   0  0
   11.5430   -5.9051    0.0000 C   0  0
   12.3673   -5.9047    0.0000 C   0  0
   12.7800   -5.1894    0.0000 C   0  0
   12.3625   -4.4729    0.0000 C   0  0
   11.5396   -4.4767    0.0000 C   0  0
   11.1292   -6.6188    0.0000 C   0  0
   11.1227   -3.7648    0.0000 C   0  0
   13.6050   -5.1876    0.0000 C   0  0
    7.7539   -2.3870    0.0000 Cl  0  0
   13.5642   -2.0017    0.0000 Cl  0  0
   12.9787   -1.4162    0.0000 O   0  0
   14.1454   -1.4162    0.0000 O   0  0
   12.9787   -2.5829    0.0000 O   0  0
   14.1454   -2.5829    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 15 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.17392519729917

><pIC50 value against TTDR01224>
7.45222529461218

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    4.0042   -2.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0042   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -8.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -7.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -8.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -9.5667    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  2  0     0  0
  5  9  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 20  1  0     0  0
 20  6  1  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
5.86646109162978

$$$$

          11280715482D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
   -0.0958   -0.8417    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0833   -1.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8958   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5000   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6750   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8000   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.5958    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  4  2  0     0  0
  7  5  2  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
  7  8  1  0     0  0
 14  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR01224>
7.20065945054642

$$$$

          03140815512D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   10.9657   -9.4646    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6941  -10.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3505  -10.7417    0.0000 S   0  0  0  0  0  0           0  0  0
   12.0278  -10.2716    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7898   -9.4824    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9047  -10.4809    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7068  -10.7300    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2167  -10.0183    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2728   -9.1957    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4762  -10.3810    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7919   -9.9210    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0521  -10.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9939  -11.1104    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8214  -11.0839    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7131  -10.3314    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3671   -9.8275    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2569   -9.0111    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4933   -8.6976    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8392   -9.2066    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9527  -10.0212    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1786  -11.8211    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3816   -7.8806    0.0000 Br  0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 16  1  0     0  0
  1  2  2  0     0  0
  2  6  1  0     0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  1  0     0  0
  4  7  2  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  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8 10  1  0     0  0
 14 21  2  0     0  0
  5  1  1  0     0  0
 18 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.09854167860389

><pIC50 value against TTDR01224>
5.43062609038495

$$$$

          11280715162D 1   1.00000     0.00000     0

 47 49  0     0  0            999 V2000
   10.3167   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    8.9792   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -5.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    9.6542   -5.5042    0.0000 S   0  0  0  0  0  0           0  0  0
   11.1167   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0667   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2417   -4.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9000   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7000   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -8.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.5542   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0500   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9125   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -5.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18  4  1  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21  6  2  0     0  0
 22  6  2  0     0  0
 23 10  1  0     0  0
 24 10  2  0     0  0
 25 10  2  0     0  0
 26 10  2  0     0  0
 27 35  1  0     0  0
 28  6  1  0     0  0
 29 17  2  0     0  0
 30 15  1  0     0  0
 31 12  1  0     0  0
 32 11  1  0     0  0
 33 18  2  0     0  0
 34 18  1  0     0  0
 35 37  2  0     0  0
 36  9  1  0     0  0
 37 33  1  0     0  0
 38 34  2  0     0  0
 39 30  1  0     0  0
 40 30  2  0     0  0
 41 32  1  0     0  0
 42 32  1  0     0  0
 43 31  1  0     0  0
 44 31  1  0     0  0
 45 40  1  0     0  0
 46 39  2  0     0  0
 47 46  1  0     0  0
  9  3  1  0     0  0
 38 35  1  0     0  0
 14 15  1  0     0  0
 45 47  2  0     0  0
M  CHG  2   2   1  23  -1
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  SciTegic05161214222D

 40 42  0  0  0  0            999 V2000
   12.6201  -14.1734    0.0000 C   0  0
   12.6189  -14.9997    0.0000 C   0  0
   13.3328  -15.4119    0.0000 C   0  0
   14.0483  -14.9992    0.0000 C   0  0
   14.0454  -14.1698    0.0000 C   0  0
   13.3310  -13.7612    0.0000 C   0  0
   14.7624  -15.4100    0.0000 S   0  0
   15.4752  -14.9970    0.0000 N   0  0
   14.3442  -16.1208    0.0000 O   0  0
   15.1681  -16.1208    0.0000 O   0  0
   11.1927  -12.5260    0.0000 N   0  0
   10.4793  -12.9381    0.0000 C   0  0
    9.7657  -12.5264    0.0000 N   0  0
   10.4795  -13.7620    0.0000 S   0  0
    9.7655  -11.7025    0.0000 C   0  0  2  0  0  0
   11.9063  -12.9378    0.0000 N   0  0
   11.9065  -13.7617    0.0000 C   0  0
   11.1931  -14.1737    0.0000 O   0  0
   10.4811  -11.2842    0.0000 O   0  0
   10.4838  -10.4657    0.0000 C   0  0  1  0  0  0
    9.7716  -10.0481    0.0000 C   0  0  2  0  0  0
    9.0541  -10.4585    0.0000 C   0  0  1  0  0  0
    9.0530  -11.2863    0.0000 C   0  0  1  0  0  0
    8.3357  -11.6939    0.0000 O   0  0
    8.3412  -10.0431    0.0000 O   0  0
    9.7719   -9.2243    0.0000 O   0  0
   11.1968  -10.0534    0.0000 C   0  0
   11.9095  -10.4692    0.0000 O   0  0
   10.4889   -8.8162    0.0000 C   0  0  2  0  0  0
   11.1962   -9.2307    0.0000 O   0  0
   11.9100   -8.8237    0.0000 C   0  0  1  0  0  0
   11.9167   -8.0035    0.0000 C   0  0  1  0  0  0
   11.2043   -7.5845    0.0000 C   0  0  1  0  0  0
   10.4851   -7.9939    0.0000 C   0  0  1  0  0  0
    9.7718   -7.5793    0.0000 O   0  0
   11.2089   -6.7606    0.0000 O   0  0
   12.6320   -7.5954    0.0000 O   0  0
   12.6203   -9.2435    0.0000 C   0  0
   12.6153  -10.0674    0.0000 O   0  0
    9.7741   -8.4043    0.0000 H   0  0
  2  3  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
  3  4  2  0
 11 16  1  0
  7  8  1  0
 16 17  1  0
 17  1  1  0
 17 18  2  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 15 19  1  0
 15 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  6
 20 27  1  1
 27 28  1  0
 29 26  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 33 36  1  1
 32 37  1  1
 31 38  1  1
 38 39  1  0
 29 40  1  6
M  END

><pIC50 value against TTDS00306>
8.13076828026902

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

          11280715162D 1   1.00000     0.00000     0

 45 46  0     0  0            999 V2000
    4.6750  -13.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    1.1375  -12.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5542   -9.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8375  -11.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3875  -14.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750  -12.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -12.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542  -10.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8375  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -11.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917  -13.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -12.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917  -12.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -14.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542  -13.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042  -14.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875  -13.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000  -11.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3667   -9.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -9.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4250  -12.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5625   -9.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625  -14.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042  -12.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500  -10.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6292  -11.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2667  -10.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3917  -14.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625  -12.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8042  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -12.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -15.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -12.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -15.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125  -12.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -11.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125  -11.5667    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 10  2  0     0  0
  5 13  2  0     0  0
  6 12  2  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16 14  2  0     0  0
 17  1  1  0     0  0
 18 19  1  0     0  0
 19 17  1  0     0  0
 20  2  2  0     0  0
 21  2  2  0     0  0
 22  7  1  0     0  0
 23  3  2  0     0  0
 24  3  2  0     0  0
 25  7  2  0     0  0
 26  7  2  0     0  0
 27  7  2  0     0  0
 28  2  1  0     0  0
 29  3  1  0     0  0
 30 19  2  0     0  0
 31 16  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34 11  1  0     0  0
 35  8  1  0     0  0
 36  9  1  0     0  0
 37 31  1  0     0  0
 38 31  2  0     0  0
 39 36  1  0     0  0
 40 35  1  0     0  0
 41 36  1  0     0  0
 42 35  1  0     0  0
 43 38  1  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 15 16  1  0     0  0
  6  5  1  0     0  0
 43 45  2  0     0  0
M  CHG  2   1   1  22  -1
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.50863830616573

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
    3.4500   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4500   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7375   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13  1  1  0     0  0
 14  3  2  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17 12  2  0     0  0
 18  9  2  0     0  0
  8 19  1  1     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
  6 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.46852108295774

><pIC50 value against TTDR01224>
6.51570016065321

$$$$

  Mrv0541 04051115152D          

 13 13  0  0  0  0            999 V2000
    2.1942   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -3.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -3.2922    0.0000 O   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 13  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.79317412396815

><pIC50 value against TTDR01224>
5.62342304294349

$$$$

          11280714492D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    3.0542    0.1583    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7792   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542    0.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 14  2  0     0  0
 13 10  2  0     0  0
 14 11  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 17  1  0     0  0
 13 12  1  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR01224>
5.48148606012211

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    2.9417   -2.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9292   -6.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4042   -3.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9292   -3.2000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6417   -3.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1667   -3.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -4.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4125   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -6.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -7.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -1.0042    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6458   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -5.4000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4042   -4.0667    0.0000 H   0  0  0  0  0  0           0  0  0
    2.9250   -4.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14 29  2  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 33  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  8  2  0     0  0
 23  2  1  0     0  0
 24 32  1  0     0  0
 25 19  2  0     0  0
 11 26  1  1     0  0
 27 24  2  0     0  0
 28 36  2  0     0  0
 29 37  1  0     0  0
 30 19  1  0     0  0
 31 26  1  0     0  0
 32 15  1  0     0  0
 33 31  1  0     0  0
  1 34  1  1     0  0
  5 35  1  1     0  0
 36 38  1  0     0  0
 37 38  2  0     0  0
 38 40  1  0     0  0
 39 30  1  0     0  0
 40 39  1  0     0  0
 26 41  1  6     0  0
  9 42  1  1     0  0
  3 43  1  6     0  0
  4 44  1  6     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  9  1  0     0  0
 24 20  1  0     0  0
 14 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.54515513999149

$$$$

  CDK    9/16/09,9:44

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.6407   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    0.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    0.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    2.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -0.4052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165    0.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -0.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -2.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -2.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 20 22  2  0  0  0  0 
  2 11  1  6  0  0  0 
 21 23  2  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
  9 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
  7 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 21  1  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
  5  7  1  1  0  0  0 
 28 30  2  0  0  0  0 
  1  2  1  0  0  0  0 
 28 31  1  0  0  0  0 
  3  8  1  1  0  0  0 
 12 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
 16 17  2  0  0  0  0 
 11 35  1  0  0  0  0 
 17 13  1  0  0  0  0 
 35 36  1  0  0  0  0 
  1  6  1  0  0  0  0 
 35 37  2  0  0  0  0 
 16 18  1  0  0  0  0 
  8 38  1  0  0  0  0 
  1  9  1  1  0  0  0 
 38 39  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 40  2  0  0  0  0 
  2  3  1  0  0  0  0 
 10 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
 41 42  1  0  0  0  0 
  4 10  1  6  0  0  0 
 41 43  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.32790214206428

><pIC50 value against TTDR01224>
5.06048074738138

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.4917   -0.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.1292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9583   -0.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4 12  1  0     0  0
  5 19  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15 20  2  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22  5  1  0     0  0
 15 21  1  0     0  0
  5 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.78251605578609

><pIC50 value against TTDR01224>
6.19111413264019

$$$$

  SciTegic01161211252D

 27 28  0  0  0  0            999 V2000
   15.6548    2.4992    0.0000 C   0  0
   15.6537    3.3266    0.0000 C   0  0
   16.3685    3.7410    0.0000 C   0  0
   17.0849    3.3261    0.0000 C   0  0
   17.0820    2.4955    0.0000 C   0  0
   16.3667    2.0864    0.0000 C   0  0
   14.9402    2.0869    0.0000 C   0  0
   17.8000    3.7390    0.0000 S   0  0
   18.5138    3.3238    0.0000 N   0  0
   17.3812    4.4492    0.0000 O   0  0
   18.2062    4.4492    0.0000 O   0  0
   14.2259    2.4995    0.0000 C   0  0
   13.5113    2.0872    0.0000 N   0  0
   12.7967    2.4995    0.0000 S   0  0
   12.0824    2.0869    0.0000 C   0  0  2  0  0  0
   11.3664    2.5063    0.0000 O   0  0
   10.6541    2.0972    0.0000 C   0  0  1  0  0  0
   10.6501    1.2718    0.0000 C   0  0  1  0  0  0
   11.3645    0.8573    0.0000 C   0  0  1  0  0  0
   12.0829    1.2681    0.0000 C   0  0  1  0  0  0
   12.7967    0.8544    0.0000 O   0  0
    9.9341    0.8619    0.0000 O   0  0
   11.3619    0.0323    0.0000 O   0  0
    9.9411    2.5122    0.0000 C   0  0
    9.9440    3.3372    0.0000 O   0  0
   13.2042    3.2167    0.0000 O   0  0
   12.3792    3.2167    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 15 16  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 14 26  2  0
 12 13  1  0
 14 27  2  0
M  END

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR01224>
7.08618614761628

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
    4.1042   -1.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9292   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17  5  1  0     0  0
  6 18  1  1     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  9 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.18045606445813

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    9.1250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6167   -2.3417    0.0000 N   0  3  0  0  0  0           0  0  0
    9.8792   -0.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9542   -1.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4125   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5625   -5.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2875   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4625    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -5.4500    0.0000 O   0  5  0  0  0  0           0  0  0
    8.5542   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5917    0.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16  2  1  0     0  0
 17 30  2  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  4  1  0     0  0
 27 14  1  0     0  0
 28 16  2  0     0  0
 29 16  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 10  1  0     0  0
 33 12  1  0     0  0
 34 13  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 38  2  0     0  0
  6 11  2  0     0  0
 31 17  1  0     0  0
 14 13  2  0     0  0
 37 39  1  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.90657831483776

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

          11280715192D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.2000   -1.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6375   -3.7917    0.0000 I   0  0  0  0  0  0           0  0  0
   -0.2250   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.7917    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  6  1  0     0  0
  5  2  2  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.36653154442041

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280714552D 1   1.00000     0.00000     0

 48 53  0     1  0            999 V2000
   11.2167   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4125   -5.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7750   -0.9667    0.0000 C   0  0  2  0  0  0           0  0  0
   11.7542   -3.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6292   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7750   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4542   -3.8875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0542   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542   -0.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6292   -3.0375    0.0000 C   0  0  2  0  0  0           0  0  0
   10.5417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5542   -0.7125    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.7917    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
    9.9917   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6042   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -5.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125    0.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6167    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -3.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.8667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9250   -2.5167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.5167   -2.5792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 29  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19  6  1  0     0  0
 20 15  1  0     0  0
 21 12  2  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 40  1  0     0  0
 25  2  1  0     0  0
 26 11  1  0     0  0
 27 16  2  0     0  0
 28 24  2  0     0  0
 29 30  1  0     0  0
 30 34  1  0     0  0
 31 21  1  0     0  0
 10 32  1  6     0  0
 14 33  1  6     0  0
 34 24  1  0     0  0
  3 35  1  1     0  0
 36 19  1  0     0  0
 37 36  1  0     0  0
  6 38  1  1     0  0
 39 27  1  0     0  0
 40 44  1  0     0  0
 37 41  1  6     0  0
 42 31  1  0     0  0
 29 43  1  6     0  0
 44 45  1  0     0  0
 45 42  1  0     0  0
 11 46  1  1     0  0
  5 47  1  6     0  0
  7 48  1  6     0  0
 12 16  1  0     0  0
 31 39  2  0     0  0
 18  7  1  0     0  0
  5  9  1  0     0  0
 17 11  1  0     0  0
 37 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280715392D 1   1.00000     0.00000     0

 23 25  0     1  0            999 V2000
    6.5167   -6.9250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5542   -7.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -4.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7792   -8.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2917   -6.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -7.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3417   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8000   -7.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4792   -8.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -8.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -8.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -9.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  6     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  1  7  1  1     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
  2 10  1  1     0  0
 11  7  1  0     0  0
  6 12  1  6     0  0
 13 12  1  0     0  0
 14 18  1  0     0  0
 15  3  2  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
  9 18  1  6     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 11 10  1  0     0  0
  9  6  1  0     0  0
 13 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16749108729376

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

          11280715112D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.1792   -1.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9500   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1750   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1292   -6.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10 18  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  9  2  0     0  0
 17  4  1  0     0  0
 18 17  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 11 10  2  0     0  0
  8 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280715292D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
   11.0167   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -1.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8542   -1.0292    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5542   -2.0125    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6375   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4917   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0250   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4417   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1792   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5500   -1.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7292   -0.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4542    1.0208    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1167   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000    0.8708    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0000   -1.3500    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 20  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  4  2  0     0  0
 20 29  1  0     0  0
 21  3  1  0     0  0
 22 15  1  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 15  2  0     0  0
 28 12  1  0     0  0
 29 22  1  0     0  0
 13  8  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.39794000867204

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

          11280715462D 1   1.00000     0.00000     0

 50 55  0     0  0            999 V2000
    0.9417   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    0.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6625   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9417   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6750    0.1250    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6542   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -6.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -6.0750    0.0000 O   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13 22  2  0     0  0
 14 10  1  0     0  0
 15  2  1  0     0  0
 16 37  2  0     0  0
 17 38  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 12  2  0     0  0
 21 20  1  0     0  0
 22 32  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25  5  2  0     0  0
 26  5  2  0     0  0
 27  9  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30 10  1  0     0  0
 31  5  1  0     0  0
 32 41  1  0     0  0
 33 14  2  0     0  0
 34 21  2  0     0  0
 35 46  2  0     0  0
 36 48  1  0     0  0
 37 47  1  0     0  0
 38 49  2  0     0  0
 39 44  1  0     0  0
 40 28  1  0     0  0
 41 18  2  0     0  0
 42 15  1  0     0  0
 43 14  1  0     0  0
 44 27  2  0     0  0
 45 42  1  0     0  0
 46 40  1  0     0  0
 47 40  2  0     0  0
 48 45  2  0     0  0
 49 45  1  0     0  0
 50 39  1  0     0  0
  7  3  1  0     0  0
 39 19  2  0     0  0
 32 30  2  0     0  0
 21 11  1  0     0  0
 35 16  1  0     0  0
 17 36  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.46852108295774

><pIC50 value against TTDR01224>
6.20065945054642

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    7.4625   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4792   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4625   -6.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1750   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -8.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -8.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8792   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -9.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6542   -8.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -9.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5083   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  3  1  0     0  0
  5  7  2  0     0  0
  6  7  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14 20  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
 20 23  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 19 18  1  0     0  0
  4  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.61798295742513

$$$$

  CDK    9/16/09,10:8

 51 56  0  0  0  0  0  0  0  0999 V2000
    2.6750  -21.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443  -21.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875  -20.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625  -20.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057  -21.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215  -21.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285  -21.7361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208  -21.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948  -22.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677  -20.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075  -21.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767  -21.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779  -20.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449  -20.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117  -21.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555  -22.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306  -22.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386  -22.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602  -22.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439  -23.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072  -24.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821  -24.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020  -23.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955  -21.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672  -20.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513  -20.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646  -20.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884  -21.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044  -21.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481  -20.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353  -19.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642  -19.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785  -20.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909  -19.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881  -18.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670  -18.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424  -18.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427  -25.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218  -25.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824  -25.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385  -25.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639  -26.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779  -26.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200  -25.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848  -26.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245  -27.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084  -27.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696  -28.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521  -28.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340  -28.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926  -27.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  3  4  1  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  1  0  0  0  0 
 40 41  1  0  0  0  0 
  7 10  2  0  0  0  0 
 40 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 41 43  1  0  0  0  0 
  5  1  1  0  0  0  0 
 41 44  2  0  0  0  0 
 21 22  1  0  0  0  0 
 42 45  2  0  0  0  0 
  6 11  1  0  0  0  0 
 42 46  1  0  0  0  0 
 22 23  2  0  0  0  0 
 46 47  2  0  0  0  0 
 23 18  1  0  0  0  0 
 47 48  1  0  0  0  0 
 16 18  1  0  0  0  0 
 48 49  2  0  0  0  0 
 49 50  1  0  0  0  0 
 11 12  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.69897000433602

><pIC50 value against TTDR01224>
6.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
   10.3654   -0.0294    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1488   -0.8252    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8387   -1.2772    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4818   -0.7607    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1893    0.0104    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6376    0.6996    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4623    0.6517    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9143    1.3410    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5427    2.0786    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7146    2.1226    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2663    1.4326    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9939    2.7693    0.0000 S   0  0  3  0  0  0           0  0  0
   13.4000    3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6987    2.3404    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2890    3.1980    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3774   -1.1178    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7414   -0.5926    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9727   -0.8820    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8361   -1.6960    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4746   -2.2199    0.0000 C   0  0  1  0  0  0           0  0  0
    9.2498   -1.9298    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8890   -2.4513    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3395   -3.0338    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0636   -1.9856    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3356   -0.3578    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4711    0.4560    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  6  7  2  0     0  0
 12 14  2  0     0  0
  2  3  1  0     0  0
 12 15  2  0     0  0
  7  8  1  0     0  0
 16  2  1  1     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  1  6     0  0
 11  6  1  0     0  0
 20 23  1  1     0  0
  5  6  1  0     0  0
 19 24  1  6     0  0
  1  2  1  0     0  0
 18 25  1  1     0  0
  9 12  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.42021640338319

><pIC50 value against TTDR01224>
8.0268721464003

$$$$

          11280715292D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -2.9333   -4.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -3.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -3.9292    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4583   -4.6125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6833   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -3.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2708   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -4.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.5583   -5.2292    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9333   -4.8792    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7208   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10 15  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17 21  2  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 15  1  0     0  0
  9  7  2  0     0  0
  2  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    7.3917   -5.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5667   -1.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2792   -3.2000    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5542   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0417   -2.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8042   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2667   -4.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8042   -4.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3417   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2667   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -0.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3500   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.6500    0.0000 H   0  0  0  0  0  0           0  0  0
    2.2667   -4.9625    0.0000 H   0  0  0  0  0  0           0  0  0
    3.0292   -3.6417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 23  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 32  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 26  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 28  1  0     0  0
  8 27  1  1     0  0
 28 19  1  0     0  0
  2 29  1  1     0  0
 30 15  1  0     0  0
 31 30  1  0     0  0
 32 38  1  0     0  0
  3 33  1  1     0  0
 34 24  1  0     0  0
 35 25  2  0     0  0
 36 35  1  0     0  0
 31 37  1  6     0  0
 38 39  1  0     0  0
 39 36  1  0     0  0
 23 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
  5 43  1  6     0  0
 36 34  2  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 31 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.23657200643706

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

          11280715442D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.3208    3.0458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3250   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1000   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3625   -3.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458    3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4000   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208    3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.9708    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
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 19 18  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.88605664769316

><pIC50 value against TTDR01224>
7.0268721464003

$$$$

  CDK    9/16/09,9:20

 13 13  0  0  0  0  0  0  0  0999 V2000
   14.2277   -9.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2265  -10.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9409  -10.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6570  -10.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6541   -9.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9391   -8.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9362   -7.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6490   -7.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2209   -7.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3717  -10.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9407  -11.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0851   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6547  -11.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  6  7  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.20901152491118

><pIC50 value against TTDR01224>
5.16557929631847

$$$$

          11280715312D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  9  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  2  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

  SciTegic08171211382D

 41 43  0  0  0  0            999 V2000
    7.2566  -14.5747    0.0000 C   0  0  1  0  0  0
    7.2533  -15.3968    0.0000 C   0  0  2  0  0  0
    6.5418  -15.8094    0.0000 O   0  0
    7.9706  -15.8056    0.0000 C   0  0  1  0  0  0
    7.9694  -16.6312    0.0000 O   0  0
    8.6819  -15.3930    0.0000 C   0  0  1  0  0  0
    9.3957  -15.8040    0.0000 O   0  0
    8.6796  -14.5693    0.0000 C   0  0  2  0  0  0
    7.9679  -14.1621    0.0000 O   0  0
    9.3910  -14.1568    0.0000 C   0  0
    9.3907  -13.3368    0.0000 O   0  0
   10.1020  -12.9241    0.0000 C   0  0
   10.8137  -13.3316    0.0000 O   0  0
   10.0997  -12.1006    0.0000 C   0  0
   10.1071  -15.3913    0.0000 C   0  0
   10.8208  -15.8023    0.0000 O   0  0
   10.1047  -14.5677    0.0000 C   0  0
    5.8280  -14.5785    0.0000 C   0  0
    6.5403  -14.1617    0.0000 S   0  3
    5.1082  -14.1690    0.0000 C   0  0
    4.4471  -14.6601    0.0000 N   0  0
    3.7698  -14.1877    0.0000 N   0  0
    4.0153  -13.3972    0.0000 N   0  0
    4.8416  -13.3838    0.0000 C   0  0
    3.6032  -12.6784    0.0000 C   0  0
    2.7750  -12.6770    0.0000 C   0  0
    2.3673  -11.9589    0.0000 C   0  0
    2.7824  -11.2433    0.0000 C   0  0
    3.6137  -11.2500    0.0000 C   0  0
    4.0218  -11.9687    0.0000 C   0  0
    2.3756  -10.5242    0.0000 S   0  0
    1.9652   -9.8032    0.0000 N   0  0
    1.6565  -10.9345    0.0000 O   0  0
    3.0958  -10.1196    0.0000 O   0  0
    8.6809  -17.0436    0.0000 C   0  0
    8.6798  -17.8659    0.0000 C   0  0
    9.3938  -16.6334    0.0000 O   0  0
    6.5435  -16.6317    0.0000 C   0  0
    5.8323  -17.0444    0.0000 C   0  0
    7.2566  -17.0415    0.0000 O   0  0
    6.5377  -13.3393    0.0000 O   0  5
  2  3  1  1
  2  4  1  0
  4  5  1  6
  4  6  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
  6  7  1  6
 23 25  1  0
  6  8  1  0
 25 26  2  0
  8  9  1  0
 26 27  1  0
  8 10  1  6
 27 28  2  0
 10 11  1  0
 28 29  1  0
  1  9  1  0
 29 30  2  0
 30 25  1  0
 12 13  2  0
 28 31  1  0
 12 14  1  0
 31 32  1  0
 11 12  1  0
 31 33  2  0
 15 16  2  0
 31 34  2  0
  1 19  1  6
 15 17  1  0
  5 35  1  0
  7 15  1  0
 35 36  1  0
 35 37  2  0
 19 18  1  0
  3 38  1  0
  1  2  1  0
 38 39  1  0
 18 20  1  0
 38 40  2  0
 20 21  1  0
 19 41  1  0
M  CHG  2  19   1  41  -1
M  END

><pIC50 value against TTDS00306>
8.16749108729376

><pIC50 value against TTDR01224>
7.09691001300806

$$$$

          11280715052D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -0.0958   -5.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1083   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -3.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5250   -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  5  1  0     0  0
  5 12  2  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12 11  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
  5  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.13076828026902

><pIC50 value against TTDR01224>
5.20411998265593

$$$$

  SciTegic12011114592D

 44 49  0  0  0  0            999 V2000
   13.6101   -3.5400    0.0000 O   0  0
   14.4097   -3.7565    0.0000 S   0  0
   14.1974   -2.9558    0.0000 O   0  0
   11.2842   -7.1042    0.0000 C   0  0
   11.9522   -6.6205    0.0000 N   0  0
   11.6963   -5.8340    0.0000 C   0  0
    9.1400   -7.5254    0.0000 C   0  0
    9.1388   -8.3524    0.0000 C   0  0
    9.8533   -8.7651    0.0000 C   0  0
    9.8515   -7.1129    0.0000 C   0  0
   10.5665   -7.5218    0.0000 C   0  0
   10.5653   -8.3545    0.0000 C   0  0
   11.2818   -8.7695    0.0000 O   0  0
   12.0054   -7.5239    0.0000 C   0  0
   12.0041   -8.3524    0.0000 C   0  0
   12.7198   -8.7660    0.0000 C   0  0
   13.4374   -8.3521    0.0000 C   0  0
   13.4346   -7.5204    0.0000 C   0  0
   12.7183   -7.1106    0.0000 C   0  0
   14.1520   -8.7634    0.0000 N   0  0
   14.1532   -9.5880    0.0000 C   0  0
   14.8656   -8.3501    0.0000 C   0  0
   14.8679   -9.9993    0.0000 C   0  0
   15.5803   -8.7614    0.0000 C   0  0
    8.4243   -8.7641    0.0000 N   0  0
    7.7105   -8.3513    0.0000 C   0  0
    6.9961   -8.7630    0.0000 C   0  0
    8.4237   -9.5887    0.0000 C   0  0
    7.7092  -10.0005    0.0000 C   0  0
   10.6167   -6.6201    0.0000 C   0  0
   10.8750   -5.8343    0.0000 C   0  0
   10.3243   -5.2198    0.0000 C   0  0
    9.5150   -5.3898    0.0000 C   0  0
    9.2595   -6.1798    0.0000 C   0  0
    9.8120   -6.7910    0.0000 C   0  0
   12.1808   -5.1666    0.0000 O   0  0
   12.7730   -6.6176    0.0000 C   0  0
   13.1827   -5.9020    0.0000 C   0  0
   14.0077   -5.9035    0.0000 C   0  0
   14.4174   -5.1888    0.0000 C   0  0
   14.0025   -4.4751    0.0000 C   0  0
   13.1736   -4.4807    0.0000 C   0  0
   12.7677   -5.1961    0.0000 C   0  0
   15.2359   -3.7550    0.0000 N   0  0
 11 10  2  0
 20 21  1  0
 10  7  1  0
 20 22  1  0
 11 12  1  0
 21 23  1  0
  4  5  1  0
 22 24  1  0
  5  6  1  0
  8 25  1  0
  6 31  1  0
 25 26  1  0
 11  4  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
 13 15  1  0
 28 29  1  0
 14  4  1  0
 30  4  1  0
 30 31  2  0
 31 32  1  0
 14 15  2  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
  2  1  2  0
  6 36  2  0
 16 17  2  0
  5 37  1  0
  8  9  1  0
 37 38  1  0
 17 18  1  0
 38 39  2  0
  9 12  2  0
 39 40  1  0
 18 19  2  0
 40 41  2  0
 19 14  1  0
 41 42  1  0
  3  2  2  0
 42 43  2  0
 43 38  1  0
 41  2  1  0
 17 20  1  0
  2 44  1  0
M  END

><pIC50 value against TTDS00306>
6.0087739243075

><pIC50 value against TTDR01224>
6.14630178822383

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    3.8917   -0.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9042   -0.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0917   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125    0.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6875   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3125   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    3.7083    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  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
  8  5  1  0     0  0
 11 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.20065945054642

><pIC50 value against TTDR01224>
6.98296666070122

$$$$

          11280715152D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.1042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9167   -4.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4875   -5.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7792   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0917   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.8875    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
  8  5  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.53760200210104

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          11280714522D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    3.5750   -7.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0875   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -8.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -7.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2625   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -7.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6750   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7792   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -6.2875    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  2  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 18  1  0     0  0
 13 20  1  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR01224>
5.46218090492673

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.1417   -0.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2875   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875   -5.8875    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 14  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13  2  1  0     0  0
 14 13  2  0     0  0
 15  7  2  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20 10  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
6.26760624017703

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 24  0     0  0            999 V2000
    6.2375   -3.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -2.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9500   -4.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -2.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6792   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5792   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8000   -3.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6250   -3.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4042   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7917   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -5.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6625   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1667   -3.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6042   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -4.0792    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  5  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.53760200210104

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
   11.1292   -0.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1500   -0.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1500   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -0.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9292   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3125   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9375    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.1208    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.9792    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8917   -2.5375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0042   -3.8167    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11 29  1  1     0  0
 12  1  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  8  1  0     0  0
 26 12  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
  7 31  1  6     0  0
 10 32  1  6     0  0
 33 21  1  0     0  0
 34 18  1  0     0  0
  2 35  1  1     0  0
 36 19  1  0     0  0
 37 36  1  0     0  0
  4 38  1  1     0  0
 37 39  1  6     0  0
 29 40  1  6     0  0
  3 41  1  6     0  0
  5 42  1  6     0  0
  8 43  1  1     0  0
 17 18  2  0     0  0
 15  5  1  0     0  0
  3  6  1  0     0  0
 14  8  1  0     0  0
 37 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

  SciTegic07061118172D

 12 12  0  0  0  0            999 V2000
    3.8736   -9.2750    0.0000 C   0  0
    3.8724  -10.1023    0.0000 C   0  0
    4.5872  -10.5152    0.0000 C   0  0
    5.3037  -10.1019    0.0000 C   0  0
    5.3008   -9.2713    0.0000 C   0  0
    4.5854   -8.8622    0.0000 C   0  0
    4.5830   -8.0372    0.0000 C   0  0
    5.2962   -7.6226    0.0000 O   0  0
    3.8673   -7.6268    0.0000 O   0  0
    4.5870  -11.3402    0.0000 O   0  0
    3.8725  -11.7525    0.0000 C   0  0
    5.2937   -6.7976    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  3 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
  8 12  1  0
M  END

><pIC50 value against TTDS00306>
5.45222529461218

><pIC50 value against TTDR01224>
5.41566877563247

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
    8.9792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4917   -1.9917    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -2.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4417   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -2.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1917   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -2.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9292   -2.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2542   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -3.9750    0.0000 O   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 12  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 13  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 30  1  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20  8  2  0     0  0
 21 34  1  0     0  0
 22 33  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 35  1  0     0  0
 26 29  1  0     0  0
 27 15  2  0     0  0
 28 16  2  0     0  0
 29 16  1  0     0  0
 30 25  1  0     0  0
 31 22  2  0     0  0
 32 21  2  0     0  0
 33 25  1  0     0  0
 34 26  1  0     0  0
 35 36  1  0     0  0
 36 26  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 22  1  0     0  0
 40 21  1  0     0  0
  5 14  1  0     0  0
  9  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

  CDK    7/28/10,10:58

  4  3  0  0  0  0  0  0  0  0999 V2000
    5.0375   -3.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -3.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  2  0  0  0  0 
  4  1  1  0  0  0  0 
M  CHG  1   1   1
M  CHG  1   2  -1
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

  SciTegic04301217312D

 34 36  0  0  0  0            999 V2000
   10.1458   -9.6833    0.0000 C   0  0
   10.1458  -10.5083    0.0000 C   0  0
   10.8579  -10.9167    0.0000 C   0  0
   11.5699  -10.5083    0.0000 C   0  0
   11.5699   -9.6833    0.0000 C   0  0
   10.8579   -9.2667    0.0000 C   0  0
   10.8579   -8.4417    0.0000 O   0  0
   12.2855   -9.2729    0.0000 C   0  0
   12.9988   -9.6875    0.0000 C   0  0
   12.9948  -10.5136    0.0000 C   0  0
   13.7072  -10.9281    0.0000 C   0  0
   14.4239  -10.5176    0.0000 C   0  0
   14.4237   -9.6883    0.0000 C   0  0
   13.7106   -9.2776    0.0000 C   0  0
   15.1379   -9.2754    0.0000 Br  0  0
   15.1377  -10.9313    0.0000 O   0  0
   13.7044  -11.7531    0.0000 O   0  0
   12.9885  -12.1631    0.0000 C   0  0
   15.1364  -11.7563    0.0000 C   0  0
   13.7107   -8.4526    0.0000 Br  0  0
   10.1434   -8.0292    0.0000 C   0  0
   10.1434   -7.2042    0.0000 O   0  0
    9.4289   -8.4417    0.0000 C   0  0
    8.7148   -8.0264    0.0000 C   0  0
    8.0008   -8.4383    0.0000 C   0  0
    8.0003   -9.2641    0.0000 C   0  0
    8.7198   -9.6765    0.0000 C   0  0
    9.4309   -9.2623    0.0000 C   0  0
    7.2833   -8.0268    0.0000 N   0  3
    6.5686   -8.4389    0.0000 O   0  0
    7.2837   -7.2018    0.0000 O   0  5
    8.7238  -10.5039    0.0000 N   0  3
    9.4397  -10.9139    0.0000 O   0  0
    8.0108  -10.9189    0.0000 O   0  5
  5  8  1  0
 11 17  1  0
  1  6  1  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  2  3  1  0
 14 20  1  0
  9 10  2  0
  7 21  1  0
  3  4  1  0
 21 22  2  0
 10 11  1  0
 21 23  1  0
  4  5  1  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 13 14  2  0
 14  9  1  0
  6  7  1  0
 29 30  2  0
 29 31  1  0
 25 29  1  0
 13 15  1  0
  1  2  1  0
 12 16  1  0
 32 33  2  0
 32 34  1  0
 27 32  1  0
M  CHG  4  29   1  31  -1  32   1  34  -1
M  END

><pIC50 value against TTDS00306>
6.07572071393812

><pIC50 value against TTDR01224>
5.61083391563547

$$$$

  SciTegic01161211242D

 37 39  0  0  0  0            999 V2000
   -4.3056   -9.8083    0.0000 C   0  0
   -4.3068  -10.6357    0.0000 C   0  0
   -3.5919  -11.0485    0.0000 C   0  0
   -3.5937   -9.3955    0.0000 C   0  0
   -2.8784   -9.8047    0.0000 C   0  0
   -2.8781  -10.6357    0.0000 C   0  0
   -2.0876  -10.8923    0.0000 N   0  0
   -1.5993  -10.2198    0.0000 C   0  0
   -2.0885   -9.5484    0.0000 C   0  0
   -1.6782   -8.8343    0.0000 C   0  0
   -0.8521   -8.8337    0.0000 C   0  0
   -0.4414   -8.1191    0.0000 C   0  0
   -0.8557   -7.4046    0.0000 C   0  0
   -1.6849   -7.4093    0.0000 C   0  0
   -2.0919   -8.1244    0.0000 C   0  0
   -0.7743  -10.2191    0.0000 C   0  0
   -0.3612  -10.9332    0.0000 N   0  0
   -0.3624   -9.5043    0.0000 O   0  0
    0.4638  -10.9326    0.0000 N   0  3
   -5.0202   -9.3960    0.0000 S   0  0
   -5.7345   -9.8086    0.0000 N   0  0
   -5.6083   -8.8083    0.0000 O   0  0
   -4.4375   -8.8083    0.0000 O   0  0
    0.8722  -11.6467    0.0000 C   0  0
    1.6964  -11.6464    0.0000 C   0  0
    2.1092  -10.9310    0.0000 C   0  0
    1.6916  -10.2145    0.0000 C   0  0
    0.8688  -10.2184    0.0000 C   0  0
    0.4584  -12.3604    0.0000 C   0  0
    0.4519   -9.5065    0.0000 C   0  0
    2.9342  -10.9293    0.0000 C   0  0
   -0.4458   -6.6886    0.0000 Cl  0  0
    2.0017   -7.4392    0.0000 Cl  0  0
    1.4162   -6.8537    0.0000 O   0  0
    2.5829   -6.8537    0.0000 O   0  0
    1.4162   -8.0204    0.0000 O   0  0
    2.5829   -8.0204    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 13 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
9.01772876696043

><pIC50 value against TTDR01224>
7.67985371388895

$$$$

  SciTegic12011113442D

 24 24  0  0  0  0            999 V2000
   15.0267    0.6957    0.0000 O   0  0
   14.6184    1.4081    0.0000 S   0  0
   14.2057    0.6984    0.0000 O   0  0
   13.9067    1.8192    0.0000 N   0  0
   12.4729   -0.6630    0.0000 O   0  0
   11.0433    0.1644    0.0000 O   0  0
   12.4728    1.8192    0.0000 O   0  0
   13.1939    1.4076    0.0000 C   0  0  2  0  0  0
   13.1939    0.5802    0.0000 C   0  0
   12.4728    0.1644    0.0000 C   0  0  2  0  0  0
   11.7602    0.5801    0.0000 C   0  0  2  0  0  0
   11.7602    1.4075    0.0000 C   0  0  1  0  0  0
   11.0433    1.8191    0.0000 C   0  0
   15.3354    1.8193    0.0000 N   0  0
   13.1873   -1.0753    0.0000 C   0  0
   13.1874   -1.9002    0.0000 O   0  0
   13.9016   -0.6629    0.0000 C   0  0
   11.0449   -0.6605    0.0000 C   0  0
   10.3313   -1.0743    0.0000 O   0  0
   11.7601   -1.0715    0.0000 C   0  0
   10.3299    1.4049    0.0000 O   0  0
    9.6146    1.8156    0.0000 C   0  0
    9.6126    2.6405    0.0000 O   0  0
    8.9012    1.4015    0.0000 C   0  0
 10  5  1  1
 11  6  1  1
  4  2  1  0
  2  1  2  0
  2 14  1  0
  3  2  2  0
  5 15  1  0
 15 16  2  0
 12  7  1  0
 15 17  1  0
  7  8  1  0
  6 18  1  0
  8  9  1  0
 18 19  2  0
  9 10  1  0
 18 20  1  0
 10 11  1  0
 13 21  1  0
 11 12  1  0
 21 22  1  0
 12 13  1  1
 22 23  2  0
  8  4  1  1
 22 24  1  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
6.08092190762393

$$$$

          11280715392D 1   1.00000     0.00000     0

 28 28  0     0  0            999 V2000
    3.2292    0.4833    0.0000 N   0  3  0  0  0  0           0  0  0
    7.7667    1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4500   -3.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2250   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.4417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7500    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -0.7542    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
    8.6042    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7 20  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  5  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18  4  1  0     0  0
 19 24  2  0     0  0
 20 23  1  0     0  0
 21  6  1  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 17 14  1  0     0  0
 19  7  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.69897000433602

$$$$

          11280714462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.8375   -2.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4917   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -6.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -6.2625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -5.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8125   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.9417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9333   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -6.4250    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  2  1  0     0  0
  5  3  2  0     0  0
  6  9  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15 14  2  0     0  0
 16 20  1  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
  7  8  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

          11280715022D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  2  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  8  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  6  2  0     0  0
 13  8  2  0     0  0
 14 10  2  0     0  0
 15  6  1  0     0  0
  3  2  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    1.8667   -4.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3500   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9250   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2125   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7375   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2625   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.9375    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  2  0     0  0
  5 19  1  0     0  0
  6 22  1  0     0  0
  7 21  1  0     0  0
  8 20  1  0     0  0
  9 26  1  0     0  0
 10  1  1  0     0  0
 11 18  1  0     0  0
 12 27  1  0     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15  6  2  0     0  0
 16  8  2  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19 34  1  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 35  1  0     0  0
 24  2  1  0     0  0
 25  2  2  0     0  0
 26 23  1  0     0  0
 27 36  1  0     0  0
 28 11  1  0     0  0
 29 37  2  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32  7  1  0     0  0
 33  6  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 23  1  0     0  0
 37 25  1  0     0  0
 38 24  2  0     0  0
 29 38  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

  SciTegic01161211252D

 38 39  0  0  0  0            999 V2000
   14.1527  -11.0166    0.0000 C   0  0
   14.1516  -11.8440    0.0000 C   0  0
   14.8664  -12.2569    0.0000 C   0  0
   15.5828  -11.8435    0.0000 C   0  0
   15.5800  -11.0130    0.0000 C   0  0
   14.8646  -10.6039    0.0000 C   0  0
   13.4382  -10.6043    0.0000 C   0  0
   12.7238  -11.0170    0.0000 N   0  0
   16.2980  -12.2549    0.0000 S   0  0
   17.0118  -11.8413    0.0000 N   0  0
   15.8792  -12.9667    0.0000 O   0  0
   16.7042  -12.9667    0.0000 O   0  0
   12.0092  -10.6046    0.0000 S   0  0
   11.2949  -11.0173    0.0000 C   0  0  2  0  0  0
   10.5789  -10.5978    0.0000 O   0  0
    9.8666  -11.0070    0.0000 C   0  0  1  0  0  0
    9.8626  -11.8323    0.0000 C   0  0  2  0  0  0
   10.5770  -12.2469    0.0000 C   0  0  1  0  0  0
   11.2954  -11.8360    0.0000 C   0  0  1  0  0  0
   12.0092  -12.2498    0.0000 O   0  0
    9.1466  -12.2423    0.0000 O   0  0
   10.5743  -13.0719    0.0000 O   0  0
    9.1536  -10.5920    0.0000 C   0  0
    9.1565   -9.7670    0.0000 O   0  0
    8.4435   -9.3519    0.0000 C   0  0
    8.4465   -8.5270    0.0000 C   0  0
    7.7276   -9.7619    0.0000 O   0  0
    8.4336  -11.8273    0.0000 C   0  0
    7.7177  -12.2372    0.0000 C   0  0
    8.4365  -11.0023    0.0000 O   0  0
    9.8586  -13.4821    0.0000 C   0  0
    9.8560  -14.3071    0.0000 C   0  0
    9.1454  -13.0673    0.0000 O   0  0
   12.0078  -13.0748    0.0000 C   0  0
   12.7215  -13.4885    0.0000 C   0  0
   11.2926  -13.4860    0.0000 O   0  0
   12.4167   -9.8875    0.0000 O   0  0
   11.5917   -9.8875    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  8 13  1  0
 25 27  2  0
  1  2  2  0
 21 28  1  0
 14 13  1  1
 28 29  1  0
 14 15  1  0
 28 30  2  0
  1  7  1  0
 22 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 20 34  1  0
  4  9  1  0
 34 35  1  0
 14 19  1  0
 34 36  2  0
 15 16  1  0
 13 37  2  0
 16 17  1  0
 13 38  2  0
M  END

><pIC50 value against TTDS00306>
7.82973828460504

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    1.3292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.6250    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2917   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5167   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125   -0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1125   -1.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3292   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -0.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9125   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125    0.2250    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  3  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  4  2  0     0  0
 11  4  2  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
  3  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

          11280715482D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    1.8667   -0.8750    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1208   -1.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0750   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2625   -1.4750    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0958   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.0667    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  4  2  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  3  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14 19  1  0     0  0
 15 14  1  0     0  0
 16 14  1  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
  8  9  1  0     0  0
  6 17  1  0     0  0
 16 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.32330639037513

><pIC50 value against TTDR01224>
6.30715308072277

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
   -0.6208   -4.9917    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1083   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9250   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -3.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0417   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -5.5667    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  5  1  0     0  0
  5  6  1  0     0  0
  6 17  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  2  1  0     0  0
 17 16  2  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 11  2  0     0  0
 21 12  2  0     0  0
 22  7  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR01224>
6.01772876696043

$$$$

          11280715072D 1   1.00000     0.00000     0

 42 44  0     0  0            999 V2000
    7.8167   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.6792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.6000   -1.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5667    0.2708    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6500   -0.8667    0.0000 S   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
    6.4250   -1.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -4.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4917   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.7167    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
    4.7750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -4.7125    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2667   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2792    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3292   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  1  2  0     0  0
 12 10  1  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16 31  1  0     0  0
 17  3  1  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 11  2  0     0  0
 25 11  2  0     0  0
 26  4  1  0     0  0
 27 15  1  0     0  0
 28  9  1  0     0  0
 29  8  1  0     0  0
 30 33  1  0     0  0
 31 32  2  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
 38 28  1  0     0  0
 39 29  1  0     0  0
 40 35  1  0     0  0
 41 34  2  0     0  0
 42 41  1  0     0  0
  6 12  2  0     0  0
 30 16  2  0     0  0
 13 15  1  0     0  0
 40 42  2  0     0  0
M  CHG  2   2   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.79317412396815

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

 10 10  0  0  0  0            999 V2000
    0.1688    0.8753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -1.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.4346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -1.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
5.58502665202918

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.2250   -4.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3500   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.7667    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
    7.8792   -4.1000    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8167   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9292   -3.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1375   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -4.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -5.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1542   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0542   -4.1000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917   -6.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9875   -5.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14 13  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  7  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
  2  8  2  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280715292D 1   1.00000     0.00000     0

 41 41  0     0  0            999 V2000
    7.2250   -5.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6250   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3500   -6.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7500   -6.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4750   -7.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -7.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6000   -7.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5500   -5.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5000   -1.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0000   -7.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -4.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -6.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9042   -5.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2542   -5.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0667   -6.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6667   -6.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8667   -5.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4250   -6.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1917   -6.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7917   -7.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0292   -6.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5500   -6.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3167   -7.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9167   -8.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1542   -7.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -7.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5792   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6167   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.9000    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  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11 36  2  0     0  0
 12  8  2  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  3  1  0     0  0
 22  3  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31  9  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 37  2  0     0  0
 36 38  1  0     0  0
 37 39  1  0     0  0
 38 39  2  0     0  0
 39 41  1  0     0  0
 40 16  1  0     0  0
 41 40  1  0     0  0
 11 35  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
6.01547268665621

$$$$

          11280715292D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
    8.0750   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7292   -4.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0250   -5.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7542   -5.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0625   -6.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7750   -6.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0875   -7.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5625   -3.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6042   -1.4250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8000   -8.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1000   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2750   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4542   -4.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1625   -4.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2750   -4.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5917   -5.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3542   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1542   -5.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3292   -5.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6625   -6.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3542   -6.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1750   -6.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3542   -6.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6875   -7.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3542   -7.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5917   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -8.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1875   -8.1375    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0417   -8.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1000   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.8417    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  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 36  1  0     0  0
 13  8  2  0     0  0
 14  8  2  0     0  0
 15  9  2  0     0  0
 16  9  2  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  3  1  0     0  0
 22  3  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31  9  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 39  1  0     0  0
 36 40  2  0     0  0
 37 11  1  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 40 38  1  0     0  0
 35 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
6

$$$$

  SciTegic01161211252D

 38 40  0  0  0  0            999 V2000
    3.1027   -3.2000    0.0000 C   0  0
    3.1016   -4.0273    0.0000 C   0  0
    3.8164   -4.4402    0.0000 C   0  0
    4.5328   -4.0269    0.0000 C   0  0
    4.5300   -3.1963    0.0000 C   0  0
    3.8146   -2.7872    0.0000 C   0  0
    2.3882   -2.7876    0.0000 C   0  0
    1.6738   -3.2003    0.0000 N   0  0
    5.2480   -4.4382    0.0000 S   0  0
    5.9618   -4.0246    0.0000 N   0  0
    4.8292   -5.1500    0.0000 O   0  0
    5.6542   -5.1500    0.0000 O   0  0
    0.9592   -2.7880    0.0000 S   0  0
    0.2449   -3.2006    0.0000 C   0  0  2  0  0  0
   -0.4711   -2.7812    0.0000 O   0  0
   -1.1834   -3.1903    0.0000 C   0  0  1  0  0  0
   -1.1874   -4.0157    0.0000 C   0  0  2  0  0  0
   -0.4730   -4.4302    0.0000 C   0  0  1  0  0  0
    0.2454   -4.0194    0.0000 C   0  0  1  0  0  0
    0.9592   -4.4331    0.0000 O   0  0
   -1.9034   -4.4256    0.0000 O   0  0
   -0.4757   -5.2552    0.0000 O   0  0
   -1.8964   -2.7753    0.0000 C   0  0
   -1.8935   -1.9503    0.0000 O   0  0
   -2.6180   -4.0137    0.0000 C   0  0  2  0  0  0
   -2.6111   -3.1839    0.0000 O   0  0
   -3.3207   -2.7702    0.0000 C   0  0  1  0  0  0
   -4.0383   -3.1779    0.0000 C   0  0  1  0  0  0
   -4.0418   -4.0039    0.0000 C   0  0  1  0  0  0
   -3.3276   -4.4221    0.0000 C   0  0  1  0  0  0
   -3.3308   -5.2471    0.0000 O   0  0
   -4.7505   -2.7614    0.0000 O   0  0
   -4.7584   -4.4126    0.0000 O   0  0
   -3.3161   -1.9453    0.0000 C   0  0
   -2.5975   -1.5309    0.0000 O   0  0
   -1.9083   -3.5958    0.0000 H   0  0
    1.3667   -2.0708    0.0000 O   0  0
    0.5417   -2.0708    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 25 21  1  0
 25 26  1  0
  6  1  1  0
  8 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  6
  3  4  2  0
 28 32  1  1
  7  8  1  0
 29 33  1  1
 27 34  1  1
  4  9  1  0
 34 35  1  0
 14 19  1  0
 25 36  1  6
 15 16  1  0
 13 37  2  0
 16 17  1  0
 13 38  2  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
6.97061622231479

$$$$

          11280715312D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    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  2  0     0  0
  5  1  2  0     0  0
  6 15  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  8  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16  8  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280714532D 1   1.00000     0.00000     0

 52 53  0     0  0            999 V2000
   -0.1833   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.4542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1875   -0.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6875   -2.2667    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2000   -2.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6500    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1958    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4250   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1000   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750   -2.8167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8750   -2.2292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6417   -2.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6042   -2.2417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3 16  2  0     0  0
  4 12  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10 18  1  0     0  0
 11  3  1  0     0  0
 12 14  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17  9  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 44  1  0     0  0
 21  8  2  0     0  0
 22  8  2  0     0  0
 23  7  2  0     0  0
 24  5  2  0     0  0
 25  5  2  0     0  0
 26  7  2  0     0  0
 27  6  2  0     0  0
 28  6  2  0     0  0
 29 48  1  0     0  0
 30 47  1  0     0  0
 31  8  1  0     0  0
 32  7  1  0     0  0
 33  5  1  0     0  0
 34  6  1  0     0  0
 35 49  1  0     0  0
 36 43  1  0     0  0
 37 20  2  0     0  0
 38 19  2  0     0  0
 39 11  1  0     0  0
 40 13  1  0     0  0
 41 12  1  0     0  0
 42 14  1  0     0  0
 43 19  1  0     0  0
 44 35  1  0     0  0
 45 30  2  0     0  0
 46 29  2  0     0  0
 47 35  1  0     0  0
 48 36  1  0     0  0
 49 50  1  0     0  0
 50 36  1  0     0  0
 51 30  1  0     0  0
 52 29  1  0     0  0
 13 11  2  0     0  0
 15  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.18708664335714

$$$$

          11280714532D 1   1.00000     0.00000     0

 58 61  0     0  0            999 V2000
   12.8250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1167    0.5333    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3792   -1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0792   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2250   -0.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   12.2375   -0.0542    0.0000 S   0  0  0  0  0  0           0  0  0
   12.1167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6417    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5917    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4417   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2750   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1167   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5792   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5917   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0917   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1000   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.8292    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 13  2  0     0  0
 11 32  2  0     0  0
 12  6  1  0     0  0
 13 38  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19 33  1  0     0  0
 20 34  1  0     0  0
 21 35  1  0     0  0
 22 44  1  0     0  0
 23  3  1  0     0  0
 24  4  1  0     0  0
 25 49  1  0     0  0
 26 36  1  0     0  0
 27 19  2  0     0  0
 28 20  2  0     0  0
 29 22  2  0     0  0
 30 21  2  0     0  0
 31 12  2  0     0  0
 32 41  1  0     0  0
 33 25  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 22  1  0     0  0
 37 14  1  0     0  0
 38 46  1  0     0  0
 39 19  1  0     0  0
 40 20  1  0     0  0
 41 38  2  0     0  0
 42 31  1  0     0  0
 43 21  1  0     0  0
 44 51  1  0     0  0
 45 37  1  0     0  0
 46 55  1  0     0  0
 47 58  1  0     0  0
 48 53  1  0     0  0
 49 54  1  0     0  0
 50 26  1  0     0  0
 51 56  1  0     0  0
 52 43  1  0     0  0
 53 50  1  0     0  0
 54 47  1  0     0  0
 55 52  1  0     0  0
 56 45  1  0     0  0
 57 48  1  0     0  0
 58 57  1  0     0  0
 12  9  1  0     0  0
 42 37  2  0     0  0
 10 11  1  0     0  0
  2  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.2061  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -11.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3496  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7785  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -10.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4930  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2074  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9219  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354  -11.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494  -11.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498  -10.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303  -10.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9193  -10.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0637  -10.2402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7750   -9.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4800  -10.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6469   -9.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4601  -10.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101  -10.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466   -9.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411   -8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6125   -7.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -6.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   -7.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502   -6.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7436   -6.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207   -5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132   -6.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772  -11.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.18708664335714

><pIC50 value against TTDR01224>
7.02227639471115

$$$$

          11280715292D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    6.8500   -3.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2750   -3.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2875   -3.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8625   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8375   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3000   -3.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2625   -3.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0250   -2.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7875   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -3.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0250   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -4.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1375   -3.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9875   -4.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8667   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1500   -2.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2667   -4.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0000   -4.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8792   -3.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8542   -3.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -4.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -2.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2792   -3.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1292   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4542   -4.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0125   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -3.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3917   -3.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1125   -4.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11 13  2  0     0  0
 12  9  1  0     0  0
 13 26  1  0     0  0
 14  8  2  0     0  0
 15  8  2  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20  3  1  0     0  0
 21  3  1  0     0  0
 22  4  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 12  1  0     0  0
 27  9  2  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 10  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 26  2  0     0  0
 36 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16115090926274

><pIC50 value against TTDR01224>
5.79588001734407

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    4.1542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5167    0.1333    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8167   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3875   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3333   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3333   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0458    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.3042    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 20  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.31875876262441

><pIC50 value against TTDR01224>
6.31875876262441

$$$$

          11280715052D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
   -2.2583   -3.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6167   -2.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7625   -1.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7625   -2.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0417   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3292   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6708   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -3.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8000   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3 10  1  0     0  0
  4 18  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 21  1  0     0  0
 19  1  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22  9  2  0     0  0
 23 21  1  0     0  0
  2 24  1  1     0  0
  3 25  1  1     0  0
  2  4  1  0     0  0
  7 11  1  0     0  0
  6  3  1  0     0  0
  9 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    3.7667   -6.5875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5875   -5.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2792   -3.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7917   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -7.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -7.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7875   -7.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3042   -7.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2417   -4.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  2  0     0  0
  5 10  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  2  1  0     0  0
 19  3  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
  5  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

  SciTegic01161211252D

 27 28  0  0  0  0            999 V2000
   -3.2166    1.9334    0.0000 N   0  0
   -3.2166    1.1084    0.0000 C   0  0
   -2.5046    0.7000    0.0000 C   0  0
   -1.7926    1.1084    0.0000 C   0  0
   -1.7926    1.9334    0.0000 N   0  0
   -2.5046    2.3500    0.0000 C   0  0
   -3.9323    2.3438    0.0000 O   0  0
   -2.5046    3.1750    0.0000 O   0  0
   -1.0787    0.6948    0.0000 N   0  0
   -0.3637    1.1063    0.0000 C   0  0
    0.3502    0.6928    0.0000 C   0  0
    1.0653    1.1042    0.0000 C   0  0
    1.7792    0.6907    0.0000 C   0  0
    2.4942    1.1021    0.0000 N   0  0
    1.7780   -0.1343    0.0000 O   0  0
    3.2081    0.6886    0.0000 C   0  0
    3.9232    1.1001    0.0000 C   0  0
    4.6370    0.6865    0.0000 C   0  0
    4.6336   -0.1385    0.0000 C   0  0
    5.3466   -0.5520    0.0000 C   0  0
    6.0626   -0.1405    0.0000 C   0  0
    6.0612    0.6888    0.0000 C   0  0
    5.3476    1.0985    0.0000 C   0  0
    6.7771   -0.5531    0.0000 S   0  0
    7.4916   -0.1407    0.0000 N   0  0
    6.3583   -1.2625    0.0000 O   0  0
    7.1833   -1.2625    0.0000 O   0  0
 13 15  2  0
  1  2  1  0
 14 16  1  0
  6  8  2  0
 16 17  1  0
  1  6  1  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
  2  3  2  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  4  5  2  0
 21 24  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 24 25  1  0
 13 14  1  0
 24 26  2  0
  1  7  1  0
 24 27  2  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
7.65757731917779

$$$$

  CDK    9/16/09,9:49

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.6180   -7.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -9.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -9.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -8.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -8.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -9.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -8.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -8.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492   -8.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -8.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -9.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -7.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -7.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -7.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -6.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.10237290870956

><pIC50 value against TTDR01224>
5.29242982390206

$$$$

          11280715292D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    4.9875   -1.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6167   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -1.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4542   -2.3417    0.0000 S   0  0  3  0  0  0           0  0  0
   10.2000   -3.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1542   -3.3250    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6500   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8042   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6250   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3542   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3542   -1.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -0.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5292   -1.9542    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7792   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000   -0.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8000   -1.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -0.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7542   -0.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2667   -0.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6000   -2.6625    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
  6  3  1  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 26  1  0     0  0
 14  5  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  5  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21  2  1  0     0  0
 22  2  1  0     0  0
 23  6  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26 31  1  0     0  0
 27 13  2  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 18  1  0     0  0
  3  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

  SciTegic01181116592D

 39 43  0  0  0  0            999 V2000
   -1.3806  -25.7041    0.0000 C   0  0
   -1.3818  -26.5315    0.0000 C   0  0
   -0.6669  -26.9444    0.0000 C   0  0
    0.0495  -26.5310    0.0000 C   0  0
    0.0466  -25.7005    0.0000 C   0  0
   -0.6687  -25.2914    0.0000 C   0  0
   -0.6707  -24.4664    0.0000 N   0  0
   -0.0047  -23.9795    0.0000 C   0  0
   -0.2616  -23.1956    0.0000 C   0  0
   -1.0871  -23.1981    0.0000 C   0  0
   -1.3395  -23.9835    0.0000 C   0  0
    0.7807  -24.2321    0.0000 C   0  0
    0.1455  -22.4780    0.0000 C   0  0
    0.9705  -22.4718    0.0000 N   0  0
   -0.2723  -21.7667    0.0000 O   0  0
   -0.6671  -27.7694    0.0000 S   0  0
    0.0472  -28.1820    0.0000 N   0  0
   -1.4708  -27.9792    0.0000 O   0  0
   -0.8875  -28.5625    0.0000 O   0  0
   -2.0491  -24.4025    0.0000 C   0  0
   -2.7664  -23.9927    0.0000 C   0  0
   -2.7513  -25.6426    0.0000 C   0  0
   -2.0428  -25.2241    0.0000 C   0  0
    1.3776  -21.7543    0.0000 C   0  0
    2.2026  -21.7481    0.0000 C   0  0
    2.6097  -21.0305    0.0000 N   0  0
    3.4342  -21.0279    0.0000 C   0  0
    3.8413  -20.3144    0.0000 C   0  0
    3.4269  -19.6006    0.0000 O   0  0
    2.6010  -19.6048    0.0000 C   0  0
    2.1894  -20.3229    0.0000 C   0  0
   -3.4733  -25.2347    0.0000 C   0  0
   -3.4781  -24.4111    0.0000 C   0  0
   -4.1842  -25.6573    0.0000 C   0  0
   -4.9021  -25.2486    0.0000 C   0  0
   -5.6130  -25.6658    0.0000 C   0  0
   -5.6072  -26.4916    0.0000 C   0  0
   -4.8846  -26.8985    0.0000 C   0  0
   -4.1767  -26.4789    0.0000 C   0  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 33  1  0
 10 11  2  0
 32 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  2  0
  3 16  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
  4  5  1  0
 36 37  2  0
 16 18  2  0
 37 38  1  0
  2  3  1  0
 38 39  2  0
 39 34  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00306>
6.45345733652187

><pIC50 value against TTDR01224>
5.21218543293698

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 I   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17 19  2  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
  5  8  2  0     0  0
 17 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
8.67778070526608

$$$$

  SciTegic12201110432D

  2  1  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0
   -0.4125    0.0000    0.0000 N   0  0
  1  2  3  0
M  END

><pIC50 value against TTDS00306>
10.698970004336

><pIC50 value against TTDR01224>
12.301029995664

$$$$

          11280715542D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.4371   -1.7033    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2785   -1.2910    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9900   -1.7033    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9900   -2.5281    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6677   -3.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2785   -2.9404    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4371   -2.5281    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6786   -3.8256    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4700   -4.0651    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9412   -3.3854    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4395   -2.7281    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7658   -3.3665    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1943   -4.0712    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0189   -4.0523    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4474   -4.7569    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4148   -3.3288    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0494   -5.4803    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4772   -6.1845    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3026   -6.1661    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6982   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2681   -4.7364    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7321   -6.8701    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1394   -7.5809    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4420   -6.4503    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0251   -7.2947    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2795   -3.7628    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4322   -4.1748    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4312   -4.9972    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1448   -3.7645    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1521   -2.9412    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8676   -2.5286    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5827   -2.9418    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8679   -1.7027    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1511   -1.2907    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1508   -0.4659    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2795   -0.4650    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9953   -0.0530    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4325   -0.0576    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4302    0.7636    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1423    1.1800    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8586    0.7692    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8626   -0.0582    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7099   -0.4668    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4257   -0.0548    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7089   -1.2927    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5733   -0.4677    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2834   -0.0571    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2827    0.7633    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9941   -0.4666    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5721    1.1848    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5690    2.0104    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2824    2.4260    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8523    2.4206    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1389    2.0051    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4227    2.4147    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4192    3.2397    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2901    1.9991    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2827    1.1711    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9921    0.7576    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7049    1.1652    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4143    0.7517    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7083    1.9864    0.0000 O   0  0  0  0  0  0           0  0  0
  7 30  1  1     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
  1  7  1  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 31 33  2  0     0  0
 12 13  1  0     0  0
  1 34  1  6     0  0
 13 14  1  0     0  0
 35 34  1  6     0  0
 14 15  1  0     0  0
  2 36  1  1     0  0
 14 16  2  0     0  0
 36 37  1  0     0  0
 35 38  1  0     0  0
 15 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 35 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
 21 15  1  0     0  0
 37 43  1  0     0  0
 19 22  1  0     0  0
 43 44  1  0     0  0
 22 23  1  0     0  0
 43 45  2  0     0  0
  8  9  2  0     0  0
 42 46  1  6     0  0
 22 24  2  0     0  0
 46 47  1  0     0  0
 22 25  2  0     0  0
 47 48  2  0     0  0
  1  2  1  0     0  0
 47 49  1  0     0  0
  2  3  1  0     0  0
 41 50  1  1     0  0
  5  8  1  0     0  0
 50 51  1  0     0  0
  9 10  1  0     0  0
 51 52  2  0     0  0
 10 11  2  0     0  0
 51 53  1  0     0  0
 40 54  1  6     0  0
  6 26  1  6     0  0
 54 55  1  0     0  0
 11  5  1  0     0  0
 55 56  2  0     0  0
 26 27  1  0     0  0
 55 57  1  0     0  0
  3  4  1  0     0  0
 39 58  1  1     0  0
 27 28  2  0     0  0
 58 59  1  0     0  0
  4  5  1  1     0  0
 59 60  1  0     0  0
 27 29  1  0     0  0
 60 61  1  0     0  0
  4  6  1  0     0  0
 60 62  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.37365963262496

><pIC50 value against TTDR01224>
5.4089353929735

$$$$

          11280715072D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.3958   -0.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0500   -5.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8667   -3.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4792   -6.2792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3875   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5 10  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 21  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  4  1  0     0  0
 18  3  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 22  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 22 23  2  0     0  0
  8  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.0087739243075

$$$$

  CDK    6/4/10,11:42

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.8042   -2.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -2.3333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351   -3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -1.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266   -3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9431   -4.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704   -3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022   -3.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8115   -3.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1125   -4.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0 
  3 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2  4  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 13 16  1  0  0  0  0 
M  CHG  1  16   1
M  CHG  1  18  -1
M  END

><pIC50 value against TTDS00306>
7.22914798835786

><pIC50 value against TTDR01224>
6.47108329972234

$$$$

          11280714522D 1   1.00000     0.00000     0

 52 55  0     0  0            999 V2000
   12.6667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2625   -1.6042    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5458   -2.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4042   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3167   -2.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4000   -1.7417    0.0000 S   0  0  0  0  0  0           0  0  0
   12.3167   -1.1292    0.0000 S   0  0  0  0  0  0           0  0  0
   11.7500   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2375   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2667   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2542   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1875   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2042   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8625   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375   -2.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1042   -1.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0500   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0500   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.6417    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 15  2  0     0  0
 11 36  2  0     0  0
 12  6  1  0     0  0
 13 22  1  0     0  0
 14 33  1  0     0  0
 15 26  1  0     0  0
 16  9  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 39  1  0     0  0
 24 40  1  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27  3  1  0     0  0
 28  4  1  0     0  0
 29 34  1  0     0  0
 30 48  1  0     0  0
 31 14  2  0     0  0
 32 13  2  0     0  0
 33 30  1  0     0  0
 34 13  1  0     0  0
 35 12  2  0     0  0
 36 42  1  0     0  0
 37 23  2  0     0  0
 38 24  2  0     0  0
 39 29  1  0     0  0
 40 30  1  0     0  0
 41 35  1  0     0  0
 42 26  2  0     0  0
 43 24  1  0     0  0
 44 23  1  0     0  0
 45 52  1  0     0  0
 46 49  1  0     0  0
 47 29  1  0     0  0
 48 50  1  0     0  0
 49 47  1  0     0  0
 50 45  1  0     0  0
 51 46  1  0     0  0
 52 51  1  0     0  0
 12  9  1  0     0  0
 41 25  2  0     0  0
 10 11  1  0     0  0
  2  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    8.9167   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2917   -6.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7250   -5.7125    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8667   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -4.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -4.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -4.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5375   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9042   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.8750    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23  8  1  0     0  0
 24 26  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  8  2  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.50863830616573

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.4542   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -5.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5417   -4.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -5.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -5.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7417   -3.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7792   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0250   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17 11  2  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
  7  5  2  0     0  0
  9 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

  SciTegic12011113542D

 30 31  0  0  0  0            999 V2000
   18.3083    2.8333    0.0000 O   0  0
   18.7250    2.1167    0.0000 S   0  0
   19.1373    2.8358    0.0000 O   0  0
   13.0194    0.4500    0.0000 C   0  0
   13.0182   -0.3773    0.0000 N   0  0
   13.7331   -0.7902    0.0000 C   0  0
   14.4495   -0.3769    0.0000 N   0  0
   14.4466    0.4537    0.0000 C   0  0
   13.7313    0.8628    0.0000 N   0  0
   12.3048    0.8624    0.0000 N   0  0
   11.5905    0.4497    0.0000 C   0  0
   10.8759    0.8620    0.0000 C   0  0
   10.1615    0.4494    0.0000 O   0  0
   10.8757    1.6870    0.0000 O   0  0
   13.7329   -1.6152    0.0000 N   0  0
   13.0183   -2.0275    0.0000 C   0  0
   13.0181   -2.8525    0.0000 C   0  0
   12.3035   -3.2649    0.0000 O   0  0
   13.7325   -3.2652    0.0000 O   0  0
   15.1596    0.8689    0.0000 N   0  0
   15.8756    0.4591    0.0000 C   0  0
   16.5885    0.8742    0.0000 C   0  0
   17.3065    0.4589    0.0000 C   0  0
   18.0190    0.8734    0.0000 C   0  0
   18.0163    1.6993    0.0000 C   0  0
   17.2952    2.1089    0.0000 C   0  0
   16.5858    1.6921    0.0000 C   0  0
   19.4452    1.7066    0.0000 N   0  0
   11.5907   -0.3753    0.0000 C   0  0
   12.3039   -1.6149    0.0000 C   0  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  1  0
  3  2  2  0
 17 19  2  0
  4 10  1  0
  8 20  1  0
  5  6  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 27 22  1  0
 25  2  1  0
 12 14  2  0
  2 28  1  0
  7  8  1  0
 11 29  1  0
  6 15  1  0
 16 30  1  0
M  END

><pIC50 value against TTDS00306>
6.36151074304536

><pIC50 value against TTDR01224>
5.78015361397564

$$$$

          11280715122D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.9042   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2667   -0.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4333    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1583   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8625   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.63827216398241

><pIC50 value against TTDR01224>
6.63827216398241

$$$$

  SciTegic11101117232D

 13 13  0  0  0  0            999 V2000
   -2.6431  -19.4541    0.0000 C   0  0
   -2.6443  -20.2815    0.0000 C   0  0
   -1.9294  -20.6944    0.0000 C   0  0
   -1.2130  -20.2810    0.0000 C   0  0
   -1.2159  -19.4505    0.0000 C   0  0
   -1.9312  -19.0414    0.0000 C   0  0
   -1.9337  -18.2164    0.0000 C   0  0
   -1.2205  -17.8017    0.0000 O   0  0
   -2.6494  -17.8060    0.0000 O   0  0
   -1.9375  -21.5167    0.0000 N   0  0
   -2.6560  -21.9221    0.0000 C   0  0
   -3.3664  -21.5027    0.0000 C   0  0
   -2.6641  -22.7471    0.0000 O   0  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
 10 11  1  0
 11 12  1  0
  5  6  2  0
 11 13  2  0
  6  1  1  0
M  END

><pIC50 value against TTDS00306>


><pIC50 value against TTDR01224>


$$$$

  SciTegic08241115302D

 30 31  0  0  0  0            999 V2000
   11.7667   -4.3500    0.0000 O   0  0
   11.0542   -3.9375    0.0000 S   0  0
   11.0532   -4.7608    0.0000 O   0  0
    7.5500   -4.3500    0.0000 S   0  0
    5.4110   -4.7708    0.0000 C   0  0
    5.4099   -5.5982    0.0000 C   0  0
    6.1247   -6.0111    0.0000 C   0  0
    6.8411   -5.5977    0.0000 C   0  0
    6.8383   -4.7672    0.0000 C   0  0
    6.1229   -4.3581    0.0000 C   0  0
    8.2675   -4.7618    0.0000 N   0  0
    8.9478   -4.2951    0.0000 C   0  0
    9.7287   -4.5715    0.0000 S   0  0
   10.2315   -3.9174    0.0000 C   0  0
    9.7648   -3.2371    0.0000 N   0  0
    8.9737   -3.4708    0.0000 N   0  0
    4.6951   -6.0101    0.0000 C   0  0
    3.9809   -5.5971    0.0000 O   0  0
    4.6944   -6.8351    0.0000 O   0  0
    3.2661   -6.0090    0.0000 C   0  0
    2.5520   -5.5959    0.0000 C   0  0
    1.8372   -6.0079    0.0000 C   0  0
    1.1231   -5.5948    0.0000 C   0  0
    0.4083   -6.0067    0.0000 O   0  0
   -0.3059   -5.5937    0.0000 N   0  3
   -1.0241   -6.0051    0.0000 O   0  0
   -0.3087   -4.7682    0.0000 O   0  5
   11.4879   -3.2367    0.0000 N   0  0
    7.1333   -3.6333    0.0000 O   0  0
    7.9623   -3.6308    0.0000 O   0  0
  3  2  2  0
  4 29  2  0
 30  4  2  0
 15 16  1  0
 16 12  2  0
  7  8  2  0
 14  2  1  0
  4 11  1  0
  6 17  1  0
 17 18  1  0
 17 19  2  0
  8  9  1  0
 18 20  1  0
 20 21  1  0
  6  7  1  0
 21 22  1  0
 11 12  1  0
 22 23  1  0
 12 13  1  0
 23 24  1  0
  9 10  2  0
 24 25  1  0
 10  5  1  0
  5  6  2  0
 25 26  2  0
 25 27  1  0
  9  4  1  0
  2 28  1  0
 13 14  1  0
 14 15  2  0
  2  1  2  0
M  CHG  2  25   1  27  -1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.49485002168009

$$$$

          11280714492D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    5.2167   -6.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7125   -3.1417    0.0000 N   0  3  0  0  0  0           0  0  0
    3.1292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -6.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -2.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.2167   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
  3 10  1  0     0  0
M  CHG  2   2   1   5  -1
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280715242D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.0667   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0667   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -2.1500    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  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 12  1  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.24412514432751

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

  Mrv0541 04051115152D          

 17 17  0  0  0  0            999 V2000
   -0.2834   -2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -2.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -3.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10 11  2  0  0  0  0
 17 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

  SciTegic          2D

 22 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5984   -2.7004    0.0000 N   0  0
    3.6384   -0.9011    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.6377   -2.1009    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 N   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1820    6.0160    0.0000 N   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -0.2470    5.8459    0.0000 Cl  0  0
   -1.2935    3.7495    0.0000 N   0  0
   -5.1747    7.5168    0.0000 C   0  0
   -6.4702    8.2744    0.0000 C   0  0
   -6.4644    9.4744    0.0000 O   0  0
  1 10  2  0
  1  5  1  0
  1  4  1  0
  2  4  1  0
  3  4  2  0
  6  4  2  0
  5  7  2  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  9 10  1  0
 12 11  1  0
 12 13  2  0
 12 19  1  0
 14 13  1  0
 14 15  1  0
 14 16  2  0
 20 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR01224>
5.95939765988593

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.6792   -9.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9667   -7.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -7.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -9.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1167   -9.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6792   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8375   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125  -10.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.4792    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  3  2  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 18  2  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18 19  1  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 20  1  0     0  0
  5  7  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
7.11918640771921

$$$$

          05140812122D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -3.4835    1.6900    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1868    1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1600    0.4291    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4306    0.0389    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7268    0.4799    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7571    1.3035    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8607   -0.0063    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.9140    1.6437    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9978    0.0937    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2988    0.5319    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5698    0.1457    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3289    1.3564    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292    0.5840    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8925    0.2752    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4218    0.9079    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9836    1.6070    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1834    1.4061    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2449    0.8516    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3699    1.6671    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1245    0.0355    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0680    0.7957    0.0000 N   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
 10 12  2  0     0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
  3  7  1  0     0  0
  3  4  2  0     0  0
  2  8  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 15 18  1  0     0  0
  5  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

  SciTegic12011113542D

 31 32  0  0  0  0            999 V2000
    6.2570   -0.2485    0.0000 O   0  0
    5.8463   -0.9686    0.0000 S   0  0
    6.6752   -0.9642    0.0000 O   0  0
    3.6993    0.2557    0.0000 C   0  0
    3.7005   -0.5738    0.0000 C   0  0
    4.4166   -0.9819    0.0000 C   0  0
    5.1296   -0.5651    0.0000 C   0  0
    5.1219    0.2642    0.0000 C   0  0
    4.4053    0.6685    0.0000 C   0  0
    5.8531   -1.7973    0.0000 N   0  0
   -0.5848    0.2375    0.0000 C   0  0
   -0.5859   -0.5898    0.0000 N   0  0
    0.0976   -1.0340    0.0000 C   0  0
    0.8453   -0.6206    0.0000 N   0  0
    0.8425    0.2412    0.0000 C   0  0
    0.1271    0.6190    0.0000 N   0  0
   -1.2993    0.6499    0.0000 N   0  0
   -2.0137    0.2372    0.0000 C   0  0
   -2.7283    0.6495    0.0000 C   0  0
   -3.4426    0.2369    0.0000 O   0  0
   -2.7285    1.4745    0.0000 O   0  0
    0.1287   -1.8277    0.0000 N   0  0
   -0.5859   -2.2400    0.0000 C   0  0
   -0.5861   -3.0650    0.0000 C   0  0
   -1.3007   -3.4774    0.0000 O   0  0
    0.1283   -3.4777    0.0000 O   0  0
    1.5554    0.6564    0.0000 N   0  0
    2.2714    0.2466    0.0000 C   0  0
    2.9843    0.6617    0.0000 C   0  0
   -2.0135   -0.5878    0.0000 C   0  0
   -1.3003   -1.8274    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  8  9  2  0
 11 17  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  2  0
  5  6  1  0
 13 22  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  6  7  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  1  2  0
 15 27  1  0
 13 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  1  0
 29  4  1  0
 14 15  1  0
 18 30  1  0
  4  5  2  0
 23 31  1  0
M  END

><pIC50 value against TTDS00306>
6.38827669199266

><pIC50 value against TTDR01224>
5.6903698325741

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.8375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -5.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9542   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -5.2000    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8750   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500   -6.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292   -6.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0792   -7.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8792   -7.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9625   -7.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2875   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13 26  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18 13  2  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22  7  1  0     0  0
 23  9  1  0     0  0
 24 12  1  0     0  0
 25 14  2  0     0  0
 26 29  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 12 11  2  0     0  0
 25 27  1  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
7.18708664335714

$$$$

          11280714522D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
   -0.7333   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -1.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2500   -0.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2375   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0250   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.2917    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13 24  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 13  2  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 25  1  0     0  0
 22 23  1  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -1.5458   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.5250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7208   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5375    0.2250    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2083   -2.6250    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.1958    0.2333    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0333   -1.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5042   -1.9375    0.0000 F   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 13  1  0     0  0
  6  8  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

          11280714582D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    4.1250    0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -7.4000    0.0000 O   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  2  0     0  0
 10 20  2  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13 22  2  0     0  0
 14  2  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17  5  2  0     0  0
 18  6  1  0     0  0
 19  6  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 24  1  0     0  0
 23  5  1  0     0  0
 24 16  2  0     0  0
 25  9  1  0     0  0
 26 13  1  0     0  0
 10 21  1  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.36653154442041

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
    6.4402    1.5167    0.0000 C   0  0
    6.4391    0.6893    0.0000 C   0  0
    7.1539    0.2765    0.0000 C   0  0
    7.1521    1.9295    0.0000 C   0  0
    7.8675    1.5203    0.0000 C   0  0
    7.8677    0.6893    0.0000 C   0  0
    8.6582    0.4327    0.0000 N   0  0
    9.1465    1.1052    0.0000 C   0  0
    8.6573    1.7766    0.0000 C   0  0
    9.0676    2.4907    0.0000 C   0  0
    9.8937    2.4913    0.0000 C   0  0
   10.3044    3.2059    0.0000 C   0  0
    9.8902    3.9204    0.0000 C   0  0
    9.0609    3.9157    0.0000 C   0  0
    8.6539    3.2006    0.0000 C   0  0
    9.9715    1.1059    0.0000 C   0  0
   10.3846    0.3918    0.0000 N   0  0
   10.3834    1.8207    0.0000 O   0  0
   11.2096    0.3924    0.0000 N   0  3
    5.7257    1.9290    0.0000 S   0  0
    5.0113    1.5164    0.0000 N   0  0
    5.1375    2.5167    0.0000 O   0  0
    6.3083    2.5167    0.0000 O   0  0
   11.6180   -0.3217    0.0000 C   0  0
   12.4423   -0.3214    0.0000 C   0  0
   12.8550    0.3940    0.0000 C   0  0
   12.4375    1.1105    0.0000 C   0  0
   11.6146    1.1066    0.0000 C   0  0
   11.2042   -1.0354    0.0000 C   0  0
   11.1977    1.8185    0.0000 C   0  0
   13.6800    0.3957    0.0000 C   0  0
    7.8289    3.1963    0.0000 F   0  0
   13.0642    3.3421    0.0000 Cl  0  0
   12.4787    3.9275    0.0000 O   0  0
   13.6454    3.9275    0.0000 O   0  0
   12.4787    2.7608    0.0000 O   0  0
   13.6454    2.7608    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 15 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR01224>
8.03151705144606

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 36  0     0  0            999 V2000
    0.1250    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.5958    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0917    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.3958    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3125   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6125    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042   -0.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6250   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792    0.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0167    0.1083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3250    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    0.5250    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  2  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 23  1  0     0  0
 12 24  1  0     0  0
 13 22  1  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16 32  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 11  2  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25  7  1  0     0  0
 26 13  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 36  1  0     0  0
 30 33  1  0     0  0
 31 15  1  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 35  1  0     0  0
  7  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.18045606445813

$$$$

  SciTegic04151115542D

 22 23  0  0  0  0            999 V2000
    1.4889    1.3193    0.0000 C   0  0
    0.6649    1.3246    0.0000 C   0  0
    0.2502    0.6149    0.0000 C   0  0
    0.6582   -0.1007    0.0000 C   0  0
    1.4854   -0.1021    0.0000 C   0  0
    1.8965    0.6084    0.0000 C   0  0
    2.7222    0.6067    0.0000 S   0  0
    3.1336   -0.1093    0.0000 N   0  0
    2.9319    1.4096    0.0000 O   0  0
    3.5450    0.6089    0.0000 O   0  0
   -0.5750    0.6219    0.0000 N   0  0
   -1.2901    1.0354    0.0000 C   0  0
   -2.0056    0.6231    0.0000 N   0  0
   -1.2894    1.8611    0.0000 O   0  0
   -2.7203    1.0365    0.0000 C   0  0
   -2.7178    1.8625    0.0000 C   0  0
   -3.4318    2.2759    0.0000 C   0  0
   -4.1482    1.8635    0.0000 C   0  0
   -4.1462    1.0335    0.0000 C   0  0
   -3.4317    0.6239    0.0000 C   0  0
   -4.8626    2.2794    0.0000 C   0  0
   -5.5780    2.6919    0.0000 N   0  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
  2  3  1  0
 21 22  3  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
7.1890957193313

><pIC50 value against TTDR01224>
7.24412514432751

$$$$

          11280715192D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.0042   -1.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3000   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -3.8542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.4208   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.8542    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  6  1  0     0  0
  5  2  2  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    4.1125  -12.7000    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9625   -8.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5500   -9.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8292  -13.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125  -11.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292  -13.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500  -11.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -13.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625  -12.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542  -11.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292  -11.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500  -12.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.8375    0.0000 O   0  5  0  0  0  0           0  0  0
    2.7917   -8.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292   -8.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -8.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542  -13.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667  -11.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125  -11.4625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3917  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -13.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -11.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667  -10.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167  -14.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -10.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000  -10.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 34 36  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.21467016498923

$$$$

          11280715072D 1   1.00000     0.00000     0

 45 48  0     0  0            999 V2000
    7.7042    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.6542    0.0000 N   0  3  0  0  0  0           0  0  0
    5.4917   -0.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4625    1.2958    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5417    0.1583    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7750    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -4.2792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3875    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9750   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8667    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -4.2750    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2042   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2250   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.7708    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  8  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  6  1  0     0  0
  9  2  2  0     0  0
 10  1  2  0     0  0
 12 10  1  0     0  0
 13  7  2  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16 31  1  0     0  0
 17  3  1  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 11  2  0     0  0
 25 11  2  0     0  0
 26  4  1  0     0  0
 27  7  1  0     0  0
 28 15  1  0     0  0
 29  9  1  0     0  0
 30 33  1  0     0  0
 31 32  2  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 29  1  0     0  0
 39 29  1  0     0  0
 40 37  1  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 36  2  0     0  0
 44 43  1  0     0  0
 45 41  2  0     0  0
  6 12  2  0     0  0
 30 16  2  0     0  0
 13 15  1  0     0  0
 42 45  1  0     0  0
 40 44  2  0     0  0
M  CHG  2   2   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.42712839779952

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

  SciTegic01161211252D

 26 27  0  0  0  0            999 V2000
   10.3142    1.6040    0.0000 C   0  0
   10.3131    0.7767    0.0000 C   0  0
   11.0278    0.3640    0.0000 C   0  0
   11.7441    0.7772    0.0000 C   0  0
   11.7413    1.6076    0.0000 C   0  0
   11.0260    2.0168    0.0000 C   0  0
    9.5997    2.0163    0.0000 C   0  0
    8.8854    1.6037    0.0000 N   0  0
   12.4593    0.3659    0.0000 S   0  0
   13.1730    0.7795    0.0000 N   0  0
   12.0405   -0.3458    0.0000 O   0  0
   12.8654   -0.3458    0.0000 O   0  0
    8.1709    2.0160    0.0000 S   0  0
    7.4567    1.6033    0.0000 C   0  0  2  0  0  0
    6.7407    2.0228    0.0000 O   0  0
    6.0285    1.6136    0.0000 C   0  0  1  0  0  0
    6.0245    0.7884    0.0000 C   0  0  1  0  0  0
    6.7388    0.3740    0.0000 C   0  0  1  0  0  0
    7.4572    0.7847    0.0000 C   0  0  1  0  0  0
    8.1709    0.3711    0.0000 O   0  0
    5.3086    0.3785    0.0000 O   0  0
    6.7362   -0.4510    0.0000 O   0  0
    5.3156    2.0287    0.0000 C   0  0
    5.3185    2.8536    0.0000 O   0  0
    8.5783    2.7330    0.0000 O   0  0
    7.7534    2.7330    0.0000 O   0  0
  8 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
  1  7  1  0
  3  4  2  0
  7  8  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 13 25  2  0
  6  1  1  0
 13 26  2  0
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR01224>
7.06048074738138

$$$$

          11280715162D 1   1.00000     0.00000     0

 47 49  0     0  0            999 V2000
    2.0417  -16.0167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.7750  -16.8542    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0792  -15.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3042  -13.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3250  -15.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417  -16.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000  -16.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167  -16.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250  -17.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167  -16.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -15.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667  -16.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -16.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500  -16.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667  -17.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667  -16.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500  -16.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -14.6750    0.0000 O   0  5  0  0  0  0           0  0  0
    9.3625  -15.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7917  -15.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042  -12.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750  -16.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292  -16.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875  -14.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792  -15.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000  -17.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -17.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3167  -14.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375  -17.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -16.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125  -17.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792  -16.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750  -17.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417  -17.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000  -18.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125  -16.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667  -18.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042  -14.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667  -16.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333  -17.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125  -18.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333  -18.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 12  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12 17  2  0     0  0
 13 11  1  0     0  0
 14 32  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 25  1  0     0  0
 18  4  1  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23  4  2  0     0  0
 24 13  1  0     0  0
 25  7  1  0     0  0
 26  3  1  0     0  0
 27 13  2  0     0  0
 28 10  1  0     0  0
 29  6  1  0     0  0
 30  5  1  0     0  0
 31 35  2  0     0  0
 32 34  1  0     0  0
 33 24  1  0     0  0
 34 33  2  0     0  0
 35 33  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 25  2  0     0  0
 39 28  1  0     0  0
 40 28  2  0     0  0
 41 30  1  0     0  0
 42 29  1  0     0  0
 43 30  1  0     0  0
 44 29  1  0     0  0
 45 40  1  0     0  0
 46 39  2  0     0  0
 47 46  1  0     0  0
  8 10  2  0     0  0
 31 14  1  0     0  0
 45 47  2  0     0  0
 36 12  1  0     0  0
M  CHG  2   1   1  18  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.27572413039921

$$$$

          11280715292D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    6.6042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6375   -3.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.7500    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
    3.0792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -4.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2875   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -3.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7292   -1.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5042   -3.8125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6000   -4.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6042   -0.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5292   -2.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -1.5042    0.0000 F   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  9  2  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  3  1  0     0  0
 16  1  2  0     0  0
 17  5  2  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24  9  1  0     0  0
 25  8  1  0     0  0
 26 11  1  0     0  0
 27 10  1  0     0  0
 28 13  1  0     0  0
 29 12  1  0     0  0
 30 14  1  0     0  0
 10 11  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
5.72124639904717

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    8.9167   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -4.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2417   -4.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9542   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

          11280715242D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    7.4917   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1500   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2375   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -3.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3542   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1625   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -6.9375    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  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

          11280714552D 1   1.00000     0.00000     0

 47 51  0     1  0            999 V2000
    7.0292   -1.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6292   -3.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5875   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.1000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6792   -2.1042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6083   -2.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9167   -2.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -3.4250    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1250   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    0.0875    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.8958   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.9667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.9917    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6125   -4.3042    0.0000 H   0  0  0  0  0  0           0  0  0
    0.1542   -2.9792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 11  2  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  3  2  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 18  2  0     0  0
 17 36  1  1     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22  8  1  0     0  0
 23 17  1  0     0  0
 24 20  1  0     0  0
 25  2  2  0     0  0
 26  2  2  0     0  0
 27  1  2  0     0  0
 28  1  2  0     0  0
 29 14  1  0     0  0
 30 10  2  0     0  0
 31 13  2  0     0  0
 32  1  1  0     0  0
 33  2  1  0     0  0
 34 40  1  0     0  0
 35 24  2  0     0  0
 36 38  1  0     0  0
 37 34  2  0     0  0
 38 41  1  0     0  0
 39 16  1  0     0  0
 40 22  1  0     0  0
 41 24  1  0     0  0
  4 42  1  1     0  0
  8 43  1  1     0  0
 36 44  1  6     0  0
  7 45  1  6     0  0
 14 46  1  1     0  0
  6 47  1  6     0  0
 16  5  1  0     0  0
 21  7  1  0     0  0
  6  9  1  0     0  0
 19 14  1  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.11350927482752

$$$$

          11280715392D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.5042    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    1.6333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8000    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    2.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000    2.8708    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2250    0.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3667    0.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8000   -0.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3667    2.0458    0.0000 F   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  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
  7  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
7.46852108295774

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.7625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0917   -3.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5417   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -1.9375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -3.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0042   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000   -5.1542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3667   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -2.6792    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
 19 23  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 29  1  0     0  0
 23 26  1  0     0  0
 24  8  1  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
  2  8  1  0     0  0
 23 25  2  0     0  0
 22 30  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
8.69897000433602

$$$$

  SciTegic02211115552D

 47 50  0  0  0  0            999 V2000
    9.4194  -20.5083    0.0000 C   0  0
    9.4182  -21.3357    0.0000 C   0  0
   10.1331  -21.7485    0.0000 C   0  0
   10.8495  -21.3352    0.0000 C   0  0
   10.8466  -20.5047    0.0000 C   0  0
   10.1313  -20.0955    0.0000 C   0  0
   11.5646  -21.7466    0.0000 N   0  0
   10.1246  -19.2663    0.0000 N   0  0
   10.7906  -18.7794    0.0000 N   0  0
   10.5333  -17.9955    0.0000 C   0  0
    9.7083  -17.9980    0.0000 C   0  0
    9.4557  -18.7834    0.0000 C   0  0
    8.6758  -19.0410    0.0000 C   0  0
    8.0612  -18.4890    0.0000 C   0  0
    7.2779  -18.7458    0.0000 C   0  0
    7.1082  -19.5540    0.0000 C   0  0
    7.7279  -20.1051    0.0000 C   0  0
    8.5087  -19.8454    0.0000 C   0  0
    9.2214  -17.3320    0.0000 C   0  0
    9.5548  -16.5773    0.0000 O   0  0
    8.4012  -17.4207    0.0000 O   0  0
    7.9143  -16.7547    0.0000 C   0  0
    7.0941  -16.8433    0.0000 C   0  0
   11.0162  -17.3266    0.0000 C   0  0
   11.8370  -17.4104    0.0000 N   0  0
   12.3199  -16.7415    0.0000 C   0  0
   13.1446  -16.7334    0.0000 N   0  0
   13.3972  -15.9480    0.0000 N   0  0
   12.7283  -15.4651    0.0000 C   0  0
   12.0623  -15.9520    0.0000 S   0  0
   10.6784  -16.5740    0.0000 O   0  0
   12.7258  -14.6401    0.0000 S   0  0
   13.4391  -14.2255    0.0000 N   0  0
   11.9250  -14.8500    0.0000 O   0  0
   12.3083  -13.9208    0.0000 O   0  0
   12.2784  -21.3329    0.0000 N   0  0
   12.9936  -21.7443    0.0000 C   0  0
   13.7074  -21.3307    0.0000 C   0  0
   12.9949  -22.5693    0.0000 C   0  0
   12.2810  -22.9829    0.0000 O   0  0
   13.7100  -22.9807    0.0000 O   0  0
   14.4225  -21.7421    0.0000 O   0  0
   13.7061  -20.5057    0.0000 O   0  0
   15.1363  -21.3285    0.0000 C   0  0
   15.8514  -21.7398    0.0000 C   0  0
   14.4238  -22.5671    0.0000 C   0  0
   15.1389  -22.9785    0.0000 C   0  0
  8  9  1  0
 22 23  1  0
 10 11  1  0
 10 24  1  0
 12  8  1  0
 24 25  1  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
  7 36  1  0
 17 18  2  0
 36 37  2  0
 18 13  1  0
 37 38  1  0
 12 13  1  0
 37 39  1  0
  9 10  2  0
 39 40  2  0
 11 19  1  0
 39 41  1  0
  4  5  1  0
 38 42  1  0
 19 20  2  0
 38 43  2  0
  2  3  1  0
 42 44  1  0
 19 21  1  0
 44 45  1  0
  5  6  2  0
 41 46  1  0
 21 22  1  0
 46 47  1  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.88605664769316

$$$$

          11280714582D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    3.8042   -1.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -3.5125    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0917   -3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9667   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4625    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  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
  7 15  1  1     0  0
 16 17  1  0     0  0
 17  9  2  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
  6 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.51570016065321

><pIC50 value against TTDR01224>
6.90308998699194

$$$$

  SciTegic07111214002D

 52 52  0  0  0  0            999 V2000
   15.3470   -3.6320    0.0000 S   0  0
   -1.2660   -4.8694    0.0000 S   0  0
   -0.5614   -4.4397    0.0000 C   0  0
   14.6309   -3.2195    0.0000 C   0  0
   15.7652   -2.9446    0.0000 O   0  0
   14.9231   -4.3538    0.0000 O   0  0
   -1.6842   -4.1648    0.0000 O   0  0
   -0.8421   -5.5740    0.0000 O   0  0
   10.3631   -2.3602    0.0000 C   0  0
    3.7179   -3.5804    0.0000 C   0  0
    5.8490   -4.8350    0.0000 C   0  0
   10.3517   -4.8350    0.0000 C   0  0
    7.8024   -5.1272    0.0000 C   0  0
   16.0516   -4.0788    0.0000 N   0  0
   -1.9706   -5.2990    0.0000 N   0  0
    5.1443   -3.5976    0.0000 N   0  0
    9.6470   -3.5976    0.0000 N   0  0
    9.6470   -1.9478    0.0000 O   0  0
    3.7121   -4.4054    0.0000 O   0  0
   10.3517   -5.6599    0.0000 O   0  0
    8.6273   -5.1272    0.0000 O   0  0
    6.5708   -4.4225    0.0000 O   0  0
    4.4340   -3.1680    0.0000 C   0  0
   10.3517   -3.1852    0.0000 C   0  0
    5.1443   -4.4225    0.0000 C   0  0
    9.6413   -4.4225    0.0000 C   0  0
    7.3957   -3.5976    0.0000 N   0  0
   14.6481   -2.3946    0.0000 C   0  0
    0.1604   -4.8350    0.0000 C   0  0
   -0.5785   -3.6148    0.0000 C   0  0
   13.9205   -3.6148    0.0000 C   0  0
   11.0735   -1.9478    0.0000 N   0  0
    3.0075   -3.1680    0.0000 N   0  0
    7.3957   -4.4225    0.0000 C   0  0
    8.9366   -3.1852    0.0000 C   0  0
    5.8662   -3.1852    0.0000 C   0  0
   11.0735   -4.4225    0.0000 O   0  0
    7.3785   -5.8318    0.0000 O   0  0
    5.8490   -5.6599    0.0000 O   0  0
    8.1117   -3.1852    0.0000 C   0  0
    6.6911   -3.1852    0.0000 C   0  0
    0.8765   -4.4225    0.0000 C   0  0
    0.1433   -3.1852    0.0000 C   0  0
   13.9377   -1.9650    0.0000 C   0  0
   13.2045   -3.2023    0.0000 C   0  0
    0.8651   -3.5976    0.0000 C   0  0
   13.2159   -2.3774    0.0000 C   0  0
    2.2915   -3.5632    0.0000 C   0  0
   11.7781   -2.3431    0.0000 C   0  0
    1.5697   -3.1680    0.0000 C   0  0
   12.4999   -1.9478    0.0000 C   0  0
    5.5688   -7.4250    0.0000 Zn  0  0
  2  3  1  0
  3 30  2  0
  4  1  1  0
  5  1  2  0
  6  1  2  0
  7  2  2  0
  8  2  2  0
  9 32  1  0
 10 23  1  0
 11 25  1  0
 12 26  1  0
 13 34  1  0
 14  1  1  0
 15  2  1  0
 16 36  1  0
 17 24  1  0
 18  9  2  0
 19 10  2  0
 20 12  2  0
 21 13  2  0
 22 11  2  0
 23 16  1  0
 24  9  1  0
 25 16  1  0
 26 17  1  0
 27 40  1  0
 28  4  2  0
 29 42  2  0
 30 43  1  0
 31  4  1  0
 32 49  1  0
 33 10  1  0
 34 27  1  0
 35 17  1  0
 36 41  1  0
 37 12  1  0
 38 13  1  0
 39 11  1  0
 40 35  1  0
 41 27  1  0
 42 46  1  0
 43 46  2  0
 44 28  1  0
 45 31  2  0
 46 50  1  0
 47 45  1  0
 48 33  1  0
 49 51  1  0
 50 48  1  0
 51 47  1  0
 44 47  2  0
  3 29  1  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715312D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    1.6917   -4.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2167   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -7.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7042   -8.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -6.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -6.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7292   -8.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -4.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042  -10.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -9.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -8.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6000  -10.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -8.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -9.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 22  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 21  1  0     0  0
 13 23  1  0     0  0
 14  1  1  0     0  0
 15 12  1  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18 13  2  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21  9  1  0     0  0
 22 26  2  0     0  0
 23 15  1  0     0  0
 24  3  1  0     0  0
 25 13  1  0     0  0
 26 20  1  0     0  0
 27 19  2  0     0  0
 28  4  1  0     0  0
 29 24  1  0     0  0
 27 22  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    4.8917   -3.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1542   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -2.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8250   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -3.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0042   -3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6000   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 21  1  0     0  0
 13 10  2  0     0  0
 14  8  2  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
 18  4  2  0     0  0
 19  5  1  0     0  0
 20 10  1  0     0  0
 21 20  2  0     0  0
 22  6  2  0     0  0
 23 14  1  0     0  0
 24 22  1  0     0  0
  6  8  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
  3  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280715102D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.0792   -4.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4875   -4.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 23  2  0     0  0
 13 15  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.92081875395237

><pIC50 value against TTDR01224>
6.70996538863748

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.6917   -0.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9667    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2333    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  9  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9 16  1  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 22  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 13  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
 16 21  2  0     0  0
 17  3  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.63078414258986

><pIC50 value against TTDR01224>
6.26042765554991

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
    3.1093  -11.3183    0.0000 C   0  0
    3.1081  -12.1452    0.0000 C   0  0
    3.8225  -12.5578    0.0000 C   0  0
    4.5385  -12.1448    0.0000 C   0  0
    4.5356  -11.3146    0.0000 C   0  0
    3.8207  -10.9058    0.0000 C   0  0
    3.8183  -10.0813    0.0000 C   0  0
    4.5310   -9.6669    0.0000 O   0  5
    3.1030   -9.6711    0.0000 O   0  0
    3.8145  -13.3796    0.0000 N   0  0
    5.3676   -9.9858    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  CHG  2   8  -1  11   1
M  END

><pIC50 value against TTDS00306>
5.08990945440593

><pIC50 value against TTDR01224>
5.07572071393812

$$$$

  SciTegic01161211252D

 59 61  0  0  0  0            999 V2000
   26.6194  -18.8083    0.0000 C   0  0
   26.6182  -19.6357    0.0000 C   0  0
   27.3331  -20.0485    0.0000 C   0  0
   28.0495  -19.6352    0.0000 C   0  0
   28.0466  -18.8047    0.0000 C   0  0
   27.3313  -18.3955    0.0000 C   0  0
   25.9048  -18.3960    0.0000 C   0  0
   25.1905  -18.8086    0.0000 N   0  0
   28.7646  -20.0466    0.0000 S   0  0
   29.4784  -19.6329    0.0000 N   0  0
   28.3458  -20.7583    0.0000 O   0  0
   29.1708  -20.7583    0.0000 O   0  0
   24.4759  -18.3963    0.0000 S   0  0
   23.7615  -18.8090    0.0000 C   0  0  2  0  0  0
   23.0455  -18.3895    0.0000 O   0  0
   22.3333  -18.7987    0.0000 C   0  0  1  0  0  0
   22.3292  -19.6240    0.0000 C   0  0  2  0  0  0
   23.0436  -20.0385    0.0000 C   0  0  1  0  0  0
   23.7621  -19.6277    0.0000 C   0  0  1  0  0  0
   24.4759  -20.0414    0.0000 O   0  0
   21.6133  -20.0340    0.0000 O   0  0
   23.0410  -20.8635    0.0000 O   0  0
   21.6203  -18.3836    0.0000 C   0  0
   22.3252  -21.2738    0.0000 C   0  0
   22.3226  -22.0988    0.0000 C   0  0
   21.6121  -20.8590    0.0000 O   0  0
   24.4744  -20.8664    0.0000 C   0  0
   25.1882  -21.2802    0.0000 C   0  0
   23.7593  -21.2777    0.0000 O   0  0
   21.6232  -17.5586    0.0000 O   0  0
   22.3391  -17.1487    0.0000 C   0  0
   22.3421  -16.3237    0.0000 C   0  0
   23.0521  -17.5637    0.0000 O   0  0
   20.8986  -19.6221    0.0000 C   0  0  1  0  0  0
   20.9056  -18.7923    0.0000 O   0  0
   20.1960  -18.3786    0.0000 C   0  0  1  0  0  0
   19.4784  -18.7862    0.0000 C   0  0  2  0  0  0
   19.4749  -19.6122    0.0000 C   0  0  1  0  0  0
   20.1890  -20.0305    0.0000 C   0  0  1  0  0  0
   20.1859  -20.8555    0.0000 O   0  0
   18.7662  -18.3698    0.0000 O   0  0
   18.7583  -20.0210    0.0000 O   0  0
   20.2006  -17.5536    0.0000 C   0  0
   18.7708  -17.5448    0.0000 C   0  0
   18.0587  -17.1283    0.0000 C   0  0
   19.4876  -17.1363    0.0000 O   0  0
   18.0460  -19.6047    0.0000 C   0  0
   17.3293  -20.0135    0.0000 C   0  0
   18.0503  -18.7797    0.0000 O   0  0
   19.4699  -21.2653    0.0000 C   0  0
   19.4668  -22.0903    0.0000 C   0  0
   18.7570  -20.8501    0.0000 O   0  0
   20.9192  -17.1392    0.0000 O   0  0
   20.8899  -16.3147    0.0000 C   0  0
   20.1612  -15.9279    0.0000 C   0  0
   21.5893  -15.8771    0.0000 O   0  0
   21.6083  -19.2042    0.0000 H   0  0
   24.8833  -17.6792    0.0000 O   0  0
   24.0583  -17.6792    0.0000 O   0  0
 27 29  2  0
 14 15  1  0
 23 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 34 21  1  0
 34 35  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  6
  4  5  1  0
 37 41  1  6
 19 20  1  6
 38 42  1  1
  9 10  1  0
 36 43  1  1
 17 21  1  6
 41 44  1  0
  2  3  1  0
 44 45  1  0
 18 22  1  1
 44 46  2  0
  9 11  2  0
 42 47  1  0
 16 23  1  1
 47 48  1  0
  5  6  2  0
 47 49  2  0
 22 24  1  0
 40 50  1  0
  9 12  2  0
 50 51  1  0
 24 25  1  0
 50 52  2  0
  6  1  1  0
 43 53  1  0
 24 26  2  0
 53 54  1  0
  8 13  1  0
 54 55  1  0
 20 27  1  0
 54 56  2  0
  1  2  2  0
 34 57  1  1
 27 28  1  0
 13 58  2  0
 14 13  1  1
 13 59  2  0
M  END

><pIC50 value against TTDS00306>
7.20411998265593

><pIC50 value against TTDR01224>
5.6903698325741

$$$$

          11280715292D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    2.0417   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4917   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5667   -2.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0167   -2.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -1.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8417   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -1.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4542   -2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1250   -2.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7167   -2.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4125   -1.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8917   -1.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0917   -3.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.7000    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0958   -2.6000    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0458   -2.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10 15  1  0     0  0
 11 26  1  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 22  2  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22 12  1  0     0  0
 23  6  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26 30  2  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 22  1  0     0  0
 10 11  2  0     0  0
  7  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.53760200210104

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
   -1.8833    2.5083    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1708   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.0125    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8833    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2375   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7042    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -1.8000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  4  2  0     0  0
 15 11  2  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 12  1  0     0  0
 19 23  1  0     0  0
 20 11  1  0     0  0
  5 21  1  6     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 21 26  1  1     0  0
 27 25  1  0     0  0
 22 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.60205999132796

$$$$

  SciTegic04151115542D

 23 24  0  0  0  0            999 V2000
   25.6611  -18.7547    0.0000 C   0  0
   24.8379  -18.7494    0.0000 C   0  0
   24.4234  -19.4586    0.0000 C   0  0
   24.8312  -20.1737    0.0000 C   0  0
   25.6575  -20.1750    0.0000 C   0  0
   26.0683  -19.4651    0.0000 C   0  0
   26.8934  -19.4669    0.0000 S   0  0
   27.3044  -20.1823    0.0000 N   0  0
   27.1029  -18.6645    0.0000 O   0  0
   27.7155  -19.4646    0.0000 O   0  0
   23.5988  -19.4516    0.0000 N   0  0
   22.8843  -19.0385    0.0000 C   0  0
   22.1695  -19.4505    0.0000 N   0  0
   22.8850  -18.2134    0.0000 O   0  0
   21.4553  -19.0373    0.0000 C   0  0
   21.4578  -18.2120    0.0000 C   0  0
   20.7444  -17.7990    0.0000 C   0  0
   20.0285  -18.2109    0.0000 C   0  0
   20.0305  -19.0403    0.0000 C   0  0
   20.7445  -19.4497    0.0000 C   0  0
   19.3139  -17.7988    0.0000 C   0  0
   19.3134  -16.9737    0.0000 C   0  0
   18.5995  -18.2117    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 21 23  1  0
M  END

><pIC50 value against TTDS00306>
5.30059591818466

><pIC50 value against TTDR01224>
5.36351210364664

$$$$

          11280714532D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
   12.1625   -5.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4625   -5.0667    0.0000 S   0  0  3  0  0  0           0  0  0
   11.6792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8042   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -4.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6792   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -6.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1500   -6.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4667   -7.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -7.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -6.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -8.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -8.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -6.3750    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 28  2  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 23  1  0     0  0
 10 22  1  0     0  0
 11 25  1  0     0  0
 12 26  1  0     0  0
 13  2  1  0     0  0
 14  1  1  0     0  0
 15 32  1  0     0  0
 16 21  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 12  2  0     0  0
 21  9  1  0     0  0
 22 15  1  0     0  0
 23 38  1  0     0  0
 24 10  1  0     0  0
 25 15  1  0     0  0
 26 16  1  0     0  0
 27 40  2  0     0  0
 28 42  1  0     0  0
 29  3  2  0     0  0
 30  3  1  0     0  0
 31 16  1  0     0  0
 32 31  1  0     0  0
 33 37  1  0     0  0
 34 41  1  0     0  0
 35 12  1  0     0  0
 36 11  1  0     0  0
 37 24  1  0     0  0
 38 34  1  0     0  0
 39 29  1  0     0  0
 40 33  1  0     0  0
 41 30  2  0     0  0
 42 33  2  0     0  0
 39 34  2  0     0  0
 27  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.10790539730952

><pIC50 value against TTDR01224>
6.33724216831843

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   -2.0458  -22.9792    0.0000 O   0  0
   -1.6292  -23.6958    0.0000 S   0  0
   -1.2168  -22.9767    0.0000 O   0  0
    1.8125  -19.6333    0.0000 O   0  0
    2.5292  -20.0458    0.0000 S   0  0
    2.5281  -19.2189    0.0000 O   0  0
    1.2958  -22.1848    0.0000 C   0  0
    2.1190  -22.1859    0.0000 C   0  0
    2.5298  -21.4747    0.0000 C   0  0
    2.1185  -20.7619    0.0000 C   0  0
    1.2922  -20.7647    0.0000 C   0  0
    0.8851  -21.4765    0.0000 C   0  0
    0.8831  -22.8993    0.0000 N   0  0
    0.0582  -22.8948    0.0000 C   0  0
   -0.1997  -23.6772    0.0000 C   0  0
    0.4649  -24.1663    0.0000 N   0  0
    1.1345  -23.6844    0.0000 N   0  0
   -0.9081  -24.1001    0.0000 C   0  0
   -2.3369  -24.1208    0.0000 C   0  0  2  0  0  0
   -3.0599  -23.7139    0.0000 O   0  0
   -3.7662  -24.1332    0.0000 C   0  0  1  0  0  0
   -3.7585  -24.9585    0.0000 C   0  0  1  0  0  0
   -3.0383  -25.3628    0.0000 C   0  0  1  0  0  0
   -2.3257  -24.9418    0.0000 C   0  0  1  0  0  0
   -3.0291  -26.1878    0.0000 O   0  0
   -4.4851  -23.7284    0.0000 C   0  0
   -1.6064  -25.3458    0.0000 O   0  0
   -4.4685  -25.3787    0.0000 O   0  0
   -1.5966  -26.1707    0.0000 C   0  0
   -0.8773  -26.5747    0.0000 C   0  0
   -2.3061  -26.5917    0.0000 O   0  0
   -3.7389  -26.6082    0.0000 C   0  0
   -3.7298  -27.4331    0.0000 C   0  0
   -4.4580  -26.2036    0.0000 O   0  0
   -5.1874  -24.9739    0.0000 C   0  0
   -5.8974  -25.3940    0.0000 C   0  0
   -5.1962  -24.1489    0.0000 O   0  0
   -4.4939  -22.9035    0.0000 O   0  0
   -5.2128  -22.4987    0.0000 C   0  0
   -5.2217  -21.6737    0.0000 C   0  0
   -5.9228  -22.9188    0.0000 O   0  0
   -0.4234  -22.2249    0.0000 I   0  0
    3.3549  -20.0455    0.0000 N   0  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  1
  8  9  1  0
 27 29  1  0
  2  1  2  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
 15 16  1  0
 25 32  1  0
 16 17  2  0
 32 33  1  0
 17 13  1  0
 32 34  2  0
  9 10  2  0
 28 35  1  0
 15 18  1  0
 35 36  1  0
 18  2  1  0
 35 37  2  0
  3  2  2  0
 26 38  1  0
 19  2  1  1
 38 39  1  0
 19 20  1  0
 39 40  1  0
 10 11  1  0
 39 41  2  0
  5  4  2  0
 14 42  1  0
 10  5  1  0
 11 12  2  0
  5 43  1  0
M  END

><pIC50 value against TTDS00306>
7.4145392704915

><pIC50 value against TTDR01224>
5.39040559077478

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    3.6417   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5042   -9.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -8.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -9.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -9.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11  7  2  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 13  1  0     0  0
 17 14  2  0     0  0
 18 17  1  0     0  0
 19 21  1  0     0  0
 20  3  1  0     0  0
 21 18  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
6.11069829749369

$$$$

  SciTegic01161211243D

 23 24  0  0  0  0            999 V2000
    1.5496  -21.0914    0.0000 C   0  0
    2.2629  -20.6767    0.0000 N   0  0
    2.2604  -19.8517    0.0000 C   0  0
    2.9736  -19.4371    0.0000 C   0  0
    2.9712  -18.6121    0.0000 C   0  0
    3.6836  -18.2015    0.0000 C   0  0
    3.6815  -17.3773    0.0000 C   0  0
    2.9653  -16.9661    0.0000 C   0  0
    2.2497  -17.3852    0.0000 C   0  0
    2.2553  -18.2080    0.0000 C   0  0
    2.9617  -16.1411    0.0000 S   0  0
    2.9542  -15.3125    0.0000 N   0  0
    3.7867  -16.1356    0.0000 O   0  0
    2.1368  -16.1503    0.0000 O   0  0
    1.5521  -21.9164    0.0000 C   0  0
    0.8905  -22.4053    0.0000 O   0  0
    1.1478  -23.1892    0.0000 C   0  0
    1.9728  -23.1867    0.0000 C   0  0
    2.2253  -22.4013    0.0000 C   0  0
    0.6648  -23.8581    0.0000 S   0  0
    0.2458  -24.5667    0.0000 O   0  0
   -0.0254  -23.4062    0.0000 O   0  0
    1.3540  -24.3116    0.0000 O   0  0
  5  6  2  0
 11 12  1  0
  1  2  1  0
 11 13  2  0
  6  7  1  0
 11 14  2  0
  3  4  1  0
  1 15  1  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
  4  5  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  9 10  2  0
 17 20  1  0
 10  5  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
  8 11  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
    8.8444    0.2290    0.0000 O   0  0
    8.4364    0.9406    0.0000 S   0  0
    8.0241    0.2316    0.0000 O   0  0
    4.8557    2.1726    0.0000 C   0  0
    4.8545    1.3462    0.0000 C   0  0
    5.5685    0.9337    0.0000 C   0  0
    5.5667    2.5849    0.0000 C   0  0
    6.2813    2.1763    0.0000 C   0  0
    6.2847    1.3441    0.0000 C   0  0
    7.0031    0.9332    0.0000 C   0  0
    7.7227    1.3500    0.0000 N   0  0
    7.7193    2.1822    0.0000 C   0  0
    6.9963    2.5976    0.0000 C   0  0
    7.0071    0.1126    0.0000 C   0  0
    6.2929   -0.3008    0.0000 C   0  0
    6.2948   -1.1240    0.0000 C   0  0
    7.0101   -1.5350    0.0000 C   0  0
    7.7250   -1.1165    0.0000 C   0  0
    7.7196   -0.2947    0.0000 C   0  0
    9.1500    1.3539    0.0000 N   0  0
    4.1419    2.5845    0.0000 O   0  0
    3.4283    2.1723    0.0000 C   0  0
    7.0135   -2.3590    0.0000 Br  0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
 17 23  1  0
M  END

><pIC50 value against TTDS00306>
5.37840832414078

><pIC50 value against TTDR01224>
5.31966448658544

$$$$

          11280715192D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    0.1667    0.2083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8875   -4.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5458   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.9375    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  1  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8 15  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07572071393812

><pIC50 value against TTDR01224>
5.45593195564972

$$$$

          11280715232D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.6125   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6125   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -6.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -6.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -7.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -6.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -6.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.2417    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  8  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 16  1  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17  2  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20  6  1  0     0  0
 21 19  2  0     0  0
 22  8  1  0     0  0
  5  7  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
8

$$$$

  SciTegic07111213582D

 22 24  0  0  0  0            999 V2000
   -2.5932   -0.7229    0.0000 C   0  0
   -1.8788   -1.1354    0.0000 C   0  0
   -1.1643   -0.7229    0.0000 C   0  0
   -1.1643    0.1021    0.0000 C   0  0
   -1.8788    0.5146    0.0000 C   0  0
   -2.5932    0.1021    0.0000 C   0  0
   -0.4498   -1.1354    0.0000 C   0  0
    0.2647   -0.7229    0.0000 C   0  0
    0.2647    0.1021    0.0000 C   0  0
    0.9791    0.5146    0.0000 C   0  0
    0.9791    1.3396    0.0000 C   0  0
    1.6936    1.7521    0.0000 C   0  0
    2.4081    1.3396    0.0000 C   0  0
    2.4081    0.5146    0.0000 C   0  0
    1.6936    0.1021    0.0000 C   0  0
   -0.4498    0.5146    0.0000 O   0  0
   -0.4498   -1.9604    0.0000 O   0  0
    3.1225    0.1021    0.0000 O   0  0
    3.1225    1.7521    0.0000 O   0  0
    0.9791   -1.1354    0.0000 O   0  0
   -3.3077    0.5146    0.0000 O   0  0
   -1.8788   -1.9604    0.0000 O   0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  2 22  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  4 16  1  0
  5  6  2  0
  6 21  1  0
  8  7  1  0
  7 17  2  0
  8  9  2  0
  8 20  1  0
  9 10  1  0
  9 16  1  0
 10 11  2  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 19  1  0
 14 15  2  0
 14 18  1  0
M  END

><pIC50 value against TTDS00306>
5.59516628338006

><pIC50 value against TTDR01224>
5.57186520597121

$$$$

  Mrv0541 04051115152D          

 18 17  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14  8  2  0  0  0  0
 16  8  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.83564714421556

><pIC50 value against TTDR01224>
6.42250820016277

$$$$

          11280714532D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
   -0.6083   -3.1875    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1875   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -3.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4000   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7167   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5 22  1  0     0  0
  6 17  1  0     0  0
  7 18  1  0     0  0
  8 19  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11 23  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20  2  2  0     0  0
 21  2  1  0     0  0
 22 31  1  0     0  0
 23 24  1  0     0  0
 24 10  1  0     0  0
 25  6  1  0     0  0
 26  8  1  0     0  0
 27  7  1  0     0  0
 28 21  2  0     0  0
 29 20  1  0     0  0
 30 28  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
6.18708664335714

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    7.7125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -1.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.4250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4625   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6375   -0.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5917   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4250   -0.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2875   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1625   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3875    0.0333    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8792   -1.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6667   -1.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1792    0.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1500    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5667    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  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  9  1  0     0  0
  9 21  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    7.7042   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -1.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1917   -1.9667    0.0000 N   0  3  0  0  0  0           0  0  0
    8.4542   -0.0125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5375   -1.1542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4000   -4.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8667   -0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -4.4625    0.0000 O   0  5  0  0  0  0           0  0  0
    6.3917   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1667    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.3917    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
   -0.2833   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14 17  1  0     0  0
 15  2  1  0     0  0
 16 29  1  0     0  0
 17 12  2  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  4  1  0     0  0
 27 15  1  0     0  0
 28 15  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 10  1  0     0  0
 32 12  1  0     0  0
 33 13  1  0     0  0
 34 14  1  0     0  0
  6 11  2  0     0  0
 30 16  2  0     0  0
 14 13  2  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

  SciTegic01161211252D

 20 21  0  0  0  0            999 V2000
    3.1009   -7.9994    0.0000 C   0  0
    3.0998   -8.8263    0.0000 C   0  0
    3.8142   -9.2390    0.0000 C   0  0
    4.5301   -8.8258    0.0000 C   0  0
    4.5273   -7.9958    0.0000 C   0  0
    3.8124   -7.5869    0.0000 C   0  0
    3.8099   -6.7624    0.0000 S   0  0
    4.5227   -6.3480    0.0000 N   0  0
    3.2189   -6.1714    0.0000 O   0  0
    3.0065   -6.9709    0.0000 O   0  0
    3.8140  -10.0635    0.0000 N   0  0
    3.0998  -10.4755    0.0000 C   0  0  2  0  0  0
    2.3893  -10.0608    0.0000 O   0  0
    1.6773  -10.4693    0.0000 C   0  0
    1.6728  -11.2942    0.0000 C   0  0  2  0  0  0
    2.3866  -11.7088    0.0000 C   0  0  2  0  0  0
    3.1049  -11.2986    0.0000 C   0  0  2  0  0  0
    0.9571  -11.7036    0.0000 O   0  0
    2.3836  -12.5333    0.0000 O   0  0
    3.8193  -11.7103    0.0000 O   0  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 12 11  1  1
 12 13  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
 12 17  1  0
 13 14  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  6
  7  9  2  0
 16 19  1  6
  4  5  1  0
 17 20  1  1
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.20065945054642

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.0375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -1.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8417   -2.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4167   -2.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625    0.9208    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
  8  5  2  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.53760200210104

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  SciTegic01161211252D

 21 21  0  0  0  0            999 V2000
    7.5361   -4.8666    0.0000 C   0  0
    7.5349   -5.6940    0.0000 C   0  0
    8.2497   -6.1069    0.0000 C   0  0
    8.9662   -5.6935    0.0000 C   0  0
    8.9633   -4.8630    0.0000 C   0  0
    8.2479   -4.4539    0.0000 C   0  0
    8.2455   -3.6289    0.0000 S   0  0
    8.9587   -3.2142    0.0000 N   0  0
    7.8250   -2.9083    0.0000 O   0  0
    7.4417   -3.8375    0.0000 O   0  0
    8.2495   -6.9319    0.0000 N   0  0
    7.5349   -7.3442    0.0000 C   0  0
    7.5347   -8.1692    0.0000 O   0  0
    6.8206   -6.9315    0.0000 C   0  0
    6.8208   -6.1065    0.0000 C   0  0
    6.1060   -7.3438    0.0000 C   0  0
    6.1064   -5.6938    0.0000 C   0  0
    6.1058   -8.1688    0.0000 C   0  0
    7.0292   -5.3042    0.0000 C   0  0
    7.6125   -6.3167    0.0000 C   0  0
    5.3916   -6.9312    0.0000 C   0  0
  2  3  1  0
  3 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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 15 17  1  0
 16 18  1  0
  7  9  2  0
 15 19  1  0
  4  5  1  0
 15 20  1  0
  7 10  2  0
 16 21  1  0
M  END

><pIC50 value against TTDS00306>
6.58838029403677

><pIC50 value against TTDR01224>
5.51570016065321

$$$$

          11280715292D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
    5.7500   -6.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3500   -6.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4750   -7.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -7.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6250   -5.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6000   -7.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2250   -5.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5000   -1.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0000   -7.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5500   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -6.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8667   -5.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4250   -6.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1917   -6.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7917   -7.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0292   -6.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2542   -5.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0667   -6.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5500   -6.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3167   -7.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9167   -8.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1542   -7.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5417   -6.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9042   -5.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4875   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2125   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -4.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -7.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5792   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6167   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.9000    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  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 35  2  0     0  0
 12  8  2  0     0  0
 13  8  2  0     0  0
 14  2  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  4  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 10  2  0     0  0
 30 10  1  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34 36  2  0     0  0
 35 37  1  0     0  0
 36 38  1  0     0  0
 37 38  2  0     0  0
 38 40  1  0     0  0
 39 30  1  0     0  0
 40 39  1  0     0  0
 11 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280715312D 1   1.00000     0.00000     0

 46 46  0     0  0            999 V2000
   -0.5583    0.9333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6458   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -4.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9667   -4.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4792   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0208   -3.2625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3208   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7583   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -1.4667    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5708    1.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -4.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4833   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 26  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 17  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17  2  2  0     0  0
 18 12  1  0     0  0
 19  1  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24  1  2  0     0  0
 25  1  2  0     0  0
 26 39  1  0     0  0
 27  2  1  0     0  0
 28  1  1  0     0  0
 29  4  2  0     0  0
 30  5  2  0     0  0
 31  3  2  0     0  0
 32 18  2  0     0  0
 33 20  2  0     0  0
 34 23  2  0     0  0
 35 21  2  0     0  0
 36 22  2  0     0  0
 37 19  2  0     0  0
 38 19  1  0     0  0
 39 46  1  0     0  0
 40 18  1  0     0  0
 41 21  1  0     0  0
 42 23  1  0     0  0
 43 20  1  0     0  0
 44 22  1  0     0  0
 45 37  1  0     0  0
 46 38  2  0     0  0
 39 45  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.22914798835786

$$$$

          11280715052D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    1.5875   -4.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5750   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1167   -1.5542    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  7  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
5.4089353929735

$$$$

          11280715172D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    3.6000  -13.7250    0.0000 N   0  3  0  0  0  0           0  0  0
    1.4292   -8.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6417   -9.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3125  -14.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -14.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -9.8042    0.0000 O   0  5  0  0  0  0           0  0  0
    2.1667  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -8.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -9.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4417   -7.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7375  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542  -14.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625  -12.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542  -12.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167  -14.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292  -11.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375  -11.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292  -15.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -11.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667  -11.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 12  2  0     0  0
 21 24  2  0     0  0
 22 25  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 26  2  0     0  0
 26 30  1  0     0  0
 27 23  1  0     0  0
 28  4  1  0     0  0
 29  5  1  0     0  0
 30 27  1  0     0  0
 31 19  1  0     0  0
 32 19  2  0     0  0
 33 28  1  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
  9  6  1  0     0  0
 35 37  2  0     0  0
 22  8  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

          11280715232D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    2.3167   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -3.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9792   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0625   -2.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2250   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -2.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5833   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3000   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10 14  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15  4  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 10  1  0     0  0
  3  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.72124639904717

$$$$

  SciTegic01161211263D

 21 22  0  0  0  0            999 V2000
   -5.1514  -23.2208    0.0000 C   0  0
   -5.1526  -24.0482    0.0000 C   0  0
   -4.4378  -24.4610    0.0000 C   0  0
   -3.7213  -24.0477    0.0000 C   0  0
   -3.7242  -23.2172    0.0000 C   0  0
   -4.4396  -22.8080    0.0000 C   0  0
   -4.4420  -21.9830    0.0000 C   0  0
   -3.7288  -21.5684    0.0000 N   0  0
   -3.7313  -20.7434    0.0000 C   0  0
   -3.0180  -20.3288    0.0000 C   0  0
   -3.0205  -19.5038    0.0000 C   0  0
   -2.3080  -19.0932    0.0000 C   0  0
   -2.3101  -18.2690    0.0000 C   0  0
   -3.0264  -17.8578    0.0000 C   0  0
   -3.7420  -18.2768    0.0000 C   0  0
   -3.7363  -19.0997    0.0000 C   0  0
   -3.0299  -17.0328    0.0000 S   0  0
   -3.0375  -16.2042    0.0000 N   0  0
   -2.2050  -17.0272    0.0000 O   0  0
   -3.8549  -17.0420    0.0000 O   0  0
   -3.0113  -22.8020    0.0000 F   0  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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
  4  5  1  0
 17 20  2  0
  9 10  1  0
  5 21  1  0
M  END

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR01224>
6.58502665202918

$$$$

  CDK    9/16/09,10:8

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.2259  -23.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247  -24.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9375  -24.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9355  -23.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6537  -23.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6574  -24.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3771  -24.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0978  -24.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0941  -23.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3697  -23.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5111  -23.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5096  -24.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7957  -24.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971  -23.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3796  -25.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656  -26.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6678  -26.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3840  -27.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0995  -26.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938  -26.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135  -24.7901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217  -25.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2260  -24.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4059  -25.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3901  -28.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3937  -28.9151    0.0000 N   0  0  0  0  0  0  0  0  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 
 11 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
  2 12  1  0  0  0  0 
 25 26  3  0  0  0  0 
 18 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.37263414340727

><pIC50 value against TTDR01224>
5.39040559077478

$$$$

          11280715392D 1   1.00000     0.00000     0

 13 14  0     0  0            999 V2000
    5.1542   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6667    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.0958    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
  5  6  1  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
7.02227639471115

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    7.0625   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    9.5417   -1.6250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2750   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -3.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3417   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0625   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9625   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8 23  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  6  1  0     0  0
 15 24  1  0     0  0
 16  2  1  0     0  0
 17  6  2  0     0  0
 18  3  1  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21  4  1  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 28  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 19  2  0     0  0
 28 20  1  0     0  0
 29  5  1  0     0  0
 24 27  1  0     0  0
  8 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.33724216831843

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.7000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1583   -3.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6917   -2.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6833   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -4.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4958   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4500   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -4.1917    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2708   -3.6917    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.7833   -4.5375    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6292   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4125   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20  9  2  0     0  0
 21 16  2  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
  7  8  2  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280714532D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
   11.9917   -1.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9542   -2.7875    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8875   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3042   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6917   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4042   -2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5125   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -4.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1000   -4.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9292   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -4.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4042   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 12  1  0     0  0
  4 24  1  0     0  0
  5  1  1  0     0  0
  6 32  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12 21  1  0     0  0
 13 30  1  0     0  0
 14 29  1  0     0  0
 15 36  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18 25  1  0     0  0
 19 39  1  0     0  0
 20 11  1  0     0  0
 21 38  1  0     0  0
 22  4  2  0     0  0
 23  3  2  0     0  0
 24 19  1  0     0  0
 25  3  1  0     0  0
 26 13  2  0     0  0
 27 15  2  0     0  0
 28 14  2  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 45  1  0     0  0
 32 49  1  0     0  0
 33  5  1  0     0  0
 34  5  2  0     0  0
 35 47  2  0     0  0
 36 31  1  0     0  0
 37 20  1  0     0  0
 38 46  2  0     0  0
 39 44  1  0     0  0
 40 18  1  0     0  0
 41 13  1  0     0  0
 42 14  1  0     0  0
 43 15  1  0     0  0
 44 31  1  0     0  0
 45 40  1  0     0  0
 46 34  1  0     0  0
 47 37  1  0     0  0
 48 33  2  0     0  0
 49 37  2  0     0  0
 48 38  1  0     0  0
 35  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.6675615400844

><pIC50 value against TTDR01224>
5.0087739243075

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.3917   -2.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3792   -6.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8542   -3.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3792   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0917   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6167   -3.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6167   -1.9417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0917   -4.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -6.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -6.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -7.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -1.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6292   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -4.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1917   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -2.8167    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
    7.1625   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.1542    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0792   -5.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8542   -4.1417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 25  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 28  1  0     0  0
 19  2  1  0     0  0
 20 15  1  0     0  0
 21 10  1  0     0  0
 22 18  2  0     0  0
  9 23  1  1     0  0
 24 34  1  0     0  0
 25 35  2  0     0  0
 26 23  1  0     0  0
  7 27  1  6     0  0
 28 26  1  0     0  0
  1 29  1  1     0  0
 30 13  1  0     0  0
 31 30  1  0     0  0
 32 18  1  0     0  0
  5 33  1  1     0  0
 34 36  2  0     0  0
 35 36  1  0     0  0
 36 39  1  0     0  0
 31 37  1  6     0  0
 38 32  1  0     0  0
 39 38  1  0     0  0
 23 40  1  6     0  0
  4 41  1  6     0  0
 10 42  1  1     0  0
  3 43  1  6     0  0
 14 11  1  0     0  0
  3  6  1  0     0  0
 20 10  1  0     0  0
 31 21  1  0     0  0
 12 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.10790539730952

><pIC50 value against TTDR01224>
6.05305672930217

$$$$

  SciTegic01091216402D

 18 19  0  0  0  0            999 V2000
    1.4608    2.3792    0.0000 S   0  0
    2.1759    2.7928    0.0000 O   0  0
    1.4601    3.2053    0.0000 O   0  0
   -4.7227    3.0908    0.0000 C   0  0
   -5.1399    2.3796    0.0000 C   0  0
   -4.7327    1.6646    0.0000 C   0  0
   -3.9082    1.6598    0.0000 C   0  0
   -3.4927    2.3759    0.0000 C   0  0
   -3.9025    3.0878    0.0000 C   0  0
   -2.6651    2.3793    0.0000 C   0  0
   -1.8390    2.3790    0.0000 C   0  0
   -1.0129    2.3786    0.0000 C   0  0
   -0.6048    1.6634    0.0000 C   0  0
    0.2206    1.6627    0.0000 C   0  0
    0.6347    2.3785    0.0000 C   0  0
    0.2176    3.0964    0.0000 C   0  0
   -0.6063    3.0936    0.0000 C   0  0
    1.8745    1.6641    0.0000 N   0  0
  1  3  2  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 15  1  1  0
  9  4  1  0
  1 18  1  0
M  END

><pIC50 value against TTDS00306>
5.2839966563652

><pIC50 value against TTDR01224>
5.24795155218056

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    7.3875   -4.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7667   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2417   -3.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7667   -3.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4792   -3.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0042   -3.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -1.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2417   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -4.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6792   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3500   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -1.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3792   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -2.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -4.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.1750    0.0000 H   0  0  0  0  0  0           0  0  0
    3.7542   -4.1792    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4667   -5.4917    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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20 14  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  7 31  1  6     0  0
 32 20  1  0     0  0
 33 16  1  0     0  0
  2 34  1  1     0  0
 35 17  1  0     0  0
 36 35  1  0     0  0
  5 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  3 40  1  6     0  0
  4 41  1  6     0  0
 11 42  1  1     0  0
 15 16  2  0     0  0
 13  4  1  0     0  0
  3  6  1  0     0  0
 24 11  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
6.43770713554353

$$$$

          11280715432D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.5542   -1.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458    0.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5542   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708    2.4000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 19  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12 15  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16 10  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21  6  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 16 12  1  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.57675412606319

><pIC50 value against TTDR01224>
6.08618614761628

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -3.3458   -0.9000    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.6333   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9125   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1708   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3458   -0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9250   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0583   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.8417    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 17 19  1  0     0  0
  5  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30980391997149

><pIC50 value against TTDR01224>
6.43415218132648

$$$$

  CDK    12/20/10,14:28

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.1352   -8.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -8.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898   -9.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -8.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -7.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -7.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779   -7.6126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890   -8.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -8.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2055   -7.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914   -6.9471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118   -7.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987   -6.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2034   -6.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -8.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -8.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695   -8.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025   -7.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  3  7  1  0  0  0  0 
 16 19  2  0  0  0  0 
  2  9  1  0  0  0  0 
 12 20  1  0  0  0  0 
  6 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8  9  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22  6  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.05060999335509

><pIC50 value against TTDR01224>
6.44129142946683

$$$$

          11280714582D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    2.9792   -1.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.1375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2667   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -2.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3875   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -1.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.5667    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  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 21  1  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  6  2  0     0  0
  8 17  1  1     0  0
 18 20  1  0     0  0
 19 13  2  0     0  0
 20  9  2  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 13  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
  7 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280715472D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.0083    0.1083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9542    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6292    0.6833    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2167    1.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8000   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2708   -2.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0875    0.9208    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.2792    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  2  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 11  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 16  2  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 17 10  2  0     0  0
  7  6  2  0     0  0
 11 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.10237290870956

><pIC50 value against TTDR01224>
5.11918640771921

$$$$

          11280715452D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    3.5292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.6958    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1792   -1.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292   -0.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8000    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5583    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4208    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8292   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3708    0.5833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9958    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1250    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2333    1.3833    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17  3  1  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 24  1  0     0  0
 22 26  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
  5  8  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
9.22184874961636

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    0.4667   -1.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7750   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -0.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3625   -0.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0500   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625    0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7250   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.6333    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.8500    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500    0.0208    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  6  1  0     0  0
  6 19  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 27  1  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13 29  1  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16 31  1  0     0  0
 17  4  2  0     0  0
 18  2  1  0     0  0
 19 18  2  0     0  0
 20  4  1  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 37  1  0     0  0
 29 28  1  0     0  0
 30  7  1  0     0  0
 31 38  1  0     0  0
 32 15  1  0     0  0
 33 11  1  0     0  0
 34 10  1  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 32  1  0     0  0
 38 28  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.01772876696043

$$$$

          11280715472D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    2.9542    1.5708    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2500   -2.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9625    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292    1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792    1.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542    2.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.4917    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 12  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 15  2  0     0  0
 13  2  1  0     0  0
 14 10  2  0     0  0
 15 11  1  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.19382002601611

><pIC50 value against TTDR01224>
6.90308998699194

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
   -0.9000    2.0833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -0.8750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8833   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -2.4667    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6125    2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833    2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000    2.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 19  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
  4 20  1  6     0  0
 21 16  1  0     0  0
 18 15  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

          11280714532D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    0.9125   -4.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -4.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -3.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1750   -3.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.2042    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  2  0     0  0
  5  1  2  0     0  0
  6 23  1  0     0  0
  7 18  1  0     0  0
  8 19  1  0     0  0
  9 20  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12 24  1  0     0  0
 13  2  2  0     0  0
 14  2  1  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21  3  2  0     0  0
 22  3  1  0     0  0
 23 29  1  0     0  0
 24 25  1  0     0  0
 25 11  1  0     0  0
 26  8  1  0     0  0
 27  7  1  0     0  0
 28  9  1  0     0  0
 29 22  2  0     0  0
 30 21  1  0     0  0
 23 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90657831483776

><pIC50 value against TTDR01224>
5.20065945054642

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
   -2.3471   -9.2377    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5637  -10.0335    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8738  -10.4856    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2307   -9.9691    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5232   -9.1979    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0749   -8.5087    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2502   -8.5566    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2018   -7.8673    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1698   -7.1298    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9979   -7.0857    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4462   -7.7758    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2814   -6.4391    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6875   -5.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9862   -6.8679    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4235   -6.0103    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3351  -10.3261    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9711   -9.8009    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7398  -10.0903    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.8764  -10.9043    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.2379  -11.4282    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.4627  -11.1382    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.8235  -11.6597    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3730  -12.2421    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6489  -11.1939    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3769   -9.5662    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2414   -8.7523    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  6  7  2  0     0  0
 12 14  2  0     0  0
  2  3  1  0     0  0
 12 15  2  0     0  0
  7  8  1  0     0  0
 16  2  1  1     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  1  6     0  0
 11  6  1  0     0  0
 20 23  1  1     0  0
  5  6  1  0     0  0
 19 24  1  1     0  0
  1  2  1  0     0  0
 18 25  1  1     0  0
  9 12  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.05551732784983

><pIC50 value against TTDR01224>
8.03151705144606

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    0.1792   -4.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -3.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0375   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.4250    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  1  2  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 19  1  0     0  0
 13  7  1  0     0  0
 14 20  1  0     0  0
 15 24  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 22  1  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 14  1  0     0  0
 24 23  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
5.81247927916354

$$$$

  CDK    9/16/09,10:6

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.0201   -6.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -7.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -7.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -8.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -7.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -7.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -6.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -5.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -5.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -5.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -7.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -7.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -6.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -6.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -5.9359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -5.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330   -6.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103   -5.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630   -5.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356   -5.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741   -4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033   -4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609   -3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2536   -3.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8989   -2.2862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083   -1.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197   -2.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1771   -1.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -9.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -8.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -8.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -8.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 20  2  0  0  0  0 
  6  7  1  6  0  0  0 
 23 25  1  0  0  0  0 
  6  8  1  0  0  0  0 
 25 26  2  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  8 10  1  1  0  0  0 
 27 28  2  0  0  0  0 
 10 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  9  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 28 31  1  0  0  0  0 
 12 14  1  0  0  0  0 
 31 32  1  0  0  0  0 
 11 12  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  2  0  0  0  0 
 31 34  2  0  0  0  0 
  1 19  1  1  0  0  0 
 15 17  1  0  0  0  0 
  5 35  1  0  0  0  0 
  7 15  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
 19 18  1  0  0  0  0 
  3 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 20  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.27572413039921

><pIC50 value against TTDR01224>
7.04095860767891

$$$$

  CDK    9/16/09,9:59
 
 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.9794   -0.6959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    0.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -0.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  1  1  0  0  0  0 
  2  6  1  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 
  7 10  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.01322826573375

><pIC50 value against TTDR01224>
5.12959609472097

$$$$

  SciTegic01161211252D

 21 22  0  0  0  0            999 V2000
   -2.6341  -17.2119    0.0000 C   0  0
   -2.6352  -18.0391    0.0000 C   0  0
   -1.9206  -18.4519    0.0000 C   0  0
   -1.2043  -18.0386    0.0000 C   0  0
   -1.2071  -17.2083    0.0000 C   0  0
   -1.9224  -16.7993    0.0000 C   0  0
   -1.9249  -15.9746    0.0000 S   0  0
   -1.2117  -15.5600    0.0000 N   0  0
   -2.5160  -15.3833    0.0000 O   0  0
   -2.7285  -16.1831    0.0000 O   0  0
   -1.9208  -19.2766    0.0000 N   0  0
   -2.6352  -19.6888    0.0000 C   0  0  2  0  0  0
   -3.3459  -19.2739    0.0000 O   0  0
   -4.0581  -19.6827    0.0000 C   0  0  1  0  0  0
   -4.0626  -20.5077    0.0000 C   0  0  1  0  0  0
   -3.3486  -20.9225    0.0000 C   0  0  1  0  0  0
   -2.6301  -20.5121    0.0000 C   0  0  1  0  0  0
   -4.7785  -20.9173    0.0000 O   0  0
   -3.3516  -21.7473    0.0000 O   0  0
   -1.9155  -20.9240    0.0000 O   0  0
   -4.7708  -19.2673    0.0000 C   0  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 12 11  1  1
 12 13  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
 12 17  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  1
  7  9  2  0
 16 19  1  1
  4  5  1  0
 17 20  1  6
  7 10  2  0
 14 21  1  1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
6.16749108729376

$$$$

          11280715232D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.8292   -1.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -4.2917    0.0000 I   0  0  0  0  0  0           0  0  0
    5.8292   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.3542    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.2518119729938

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
    4.7542    0.0083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7542   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  4  5  1  1     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  2  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20  6  1  0     0  0
 21  8  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.13667713987954

><pIC50 value against TTDR01224>
6.37161106994969

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    7.0625   -4.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    9.5417   -1.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8875   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2375   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0625   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9625   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -1.9000    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  1  1  0     0  0
  5 21  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12 23  1  0     0  0
 13  2  1  0     0  0
 14 22  1  0     0  0
 15 10  2  0     0  0
 16 11  2  0     0  0
 17  4  1  0     0  0
 18  4  2  0     0  0
 19  3  1  0     0  0
 20 24  1  0     0  0
 21 25  2  0     0  0
 22 10  1  0     0  0
 23 27  2  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 11  1  0     0  0
 23 26  1  0     0  0
  5 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280715292D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
    5.7750   -5.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2625   -5.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4292   -6.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7250   -6.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4542   -7.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4750   -8.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7875   -8.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -2.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5000   -9.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -5.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1542   -5.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3042   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8625   -6.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -6.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2917   -6.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -6.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8542   -7.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0292   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3625   -7.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -7.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8750   -8.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0542   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3875   -8.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -8.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2917   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -9.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8875   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7417   -9.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8000   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.2375    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  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14 37  1  0     0  0
 15  9  2  0     0  0
 16  9  2  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20  3  1  0     0  0
 21  3  1  0     0  0
 22  4  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 10  1  0     0  0
 36 39  1  0     0  0
 37 40  2  0     0  0
 38 19  1  0     0  0
 39 38  2  0     0  0
 40 38  1  0     0  0
 36 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
5.77469071827414

$$$$

  SciTegic01161211243D

 20 20  0  0  0  0            999 V2000
    1.8694  -21.6750    0.0000 C   0  0
    1.8682  -22.5023    0.0000 C   0  0
    2.5831  -22.9152    0.0000 C   0  0
    3.2995  -22.5019    0.0000 C   0  0
    3.2966  -21.6713    0.0000 C   0  0
    2.5813  -21.2622    0.0000 C   0  0
    4.0146  -22.9132    0.0000 O   0  0
    1.1534  -22.9143    0.0000 O   0  0
    0.4393  -22.5012    0.0000 C   0  0
    4.0096  -21.2561    0.0000 C   0  0
    4.7256  -21.6659    0.0000 C   0  0
    4.7287  -22.4909    0.0000 C   0  0
    5.4447  -22.9007    0.0000 O   0  0
    4.5083  -23.2833    0.0000 O   0  0
    1.1548  -21.2626    0.0000 C   0  0  2  0  0  0
    1.1546  -20.4376    0.0000 O   0  0
    0.4405  -21.6753    0.0000 C   0  0
   -0.2741  -21.2630    0.0000 C   0  0
   -0.9885  -21.6756    0.0000 C   0  0
   -0.2743  -20.4380    0.0000 C   0  0
  5 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
  1 15  1  0
  3  4  2  0
 15 16  1  6
  2  8  1  0
 15 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDS00306>
7.22914798835786

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          11280714532D 1   1.00000     0.00000     0

 34 34  0     0  0            999 V2000
   -0.6833   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -0.5750    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2083   -0.3792    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2792   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0917   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8500   -0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4333   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0292   -1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8750   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -2.7917    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 28  1  0     0  0
 12 26  1  0     0  0
 13 27  1  0     0  0
 14 25  1  0     0  0
 15  2  1  0     0  0
 16 24  1  0     0  0
 17 31  1  0     0  0
 18  8  1  0     0  0
 19  8  2  0     0  0
 20 11  2  0     0  0
 21 14  2  0     0  0
 22 13  2  0     0  0
 23 12  2  0     0  0
 24 11  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 18  1  0     0  0
 30 16  1  0     0  0
 31 30  1  0     0  0
 32 12  1  0     0  0
 33 14  1  0     0  0
 34 13  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

  SciTegic11161111432D

 29 29  0  0  0  0            999 V2000
   16.0375   -6.7083    0.0000 O   0  0
   16.4542   -7.4250    0.0000 S   0  0
   16.8665   -6.7058    0.0000 O   0  0
   10.0250  -12.7875    0.0000 N   0  0
   10.7395  -12.3750    0.0000 C   0  0  2  0  0  0
   11.4539  -12.7875    0.0000 C   0  0
   12.1684  -12.3750    0.0000 O   0  0
   11.4539  -13.6125    0.0000 O   0  0
   10.7395  -11.5500    0.0000 C   0  0
   11.4539  -11.1375    0.0000 C   0  0
   11.4539  -10.3125    0.0000 C   0  0
   12.1684   -9.9000    0.0000 C   0  0
   12.1684   -9.0750    0.0000 N   0  0
   12.8829   -8.6625    0.0000 C   0  0
   12.8829   -7.8375    0.0000 S   0  0
   13.5974   -9.0750    0.0000 N   0  0
   14.3118   -8.6625    0.0000 C   0  0
   10.7395  -14.0250    0.0000 B   0  0
   10.7395  -14.8500    0.0000 C   0  0
   10.0250  -13.6125    0.0000 C   0  0
    9.3105  -14.0250    0.0000 C   0  0
   10.0250  -15.2625    0.0000 C   0  0
   15.0262   -9.0774    0.0000 C   0  0
   15.7402   -8.6655    0.0000 C   0  0
   15.7406   -7.8397    0.0000 C   0  0
   15.0211   -7.4273    0.0000 C   0  0
   14.3101   -7.8415    0.0000 C   0  0
   17.1695   -7.8378    0.0000 N   0  0
   15.0249   -9.9024    0.0000 Br  0  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 25  2  1  0
  6  8  1  0
  2 28  1  0
 14 15  2  0
 23 29  1  0
M  END

><pIC50 value against TTDS00306>
6.31336373073771

><pIC50 value against TTDR01224>
5.19791074211827

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
   17.7711   -6.5565    0.0000 O   0  0
   17.3632   -5.8446    0.0000 S   0  0
   16.9507   -6.5539    0.0000 O   0  0
   13.7817   -4.6123    0.0000 C   0  0
   13.7805   -5.4390    0.0000 C   0  0
   14.4947   -5.8515    0.0000 C   0  0
   14.4929   -4.2000    0.0000 C   0  0
   15.2076   -4.6088    0.0000 C   0  0
   15.2111   -5.4411    0.0000 C   0  0
   15.9295   -5.8520    0.0000 C   0  0
   16.6493   -5.4352    0.0000 N   0  0
   16.6459   -4.6029    0.0000 C   0  0
   15.9227   -4.1873    0.0000 C   0  0
   15.9335   -6.6727    0.0000 C   0  0
   15.2192   -7.0863    0.0000 C   0  0
   15.2211   -7.9097    0.0000 C   0  0
   15.9366   -8.3207    0.0000 C   0  0
   16.6517   -7.9022    0.0000 C   0  0
   16.6463   -7.0801    0.0000 C   0  0
   18.0769   -5.4313    0.0000 N   0  0
   13.0678   -4.2004    0.0000 O   0  0
   12.3541   -4.6127    0.0000 C   0  0
   15.9399   -9.1450    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
 17 23  1  0
M  END

><pIC50 value against TTDS00306>
7.05551732784983

><pIC50 value against TTDR01224>
6.01908806222316

$$$$

          11280714582D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    5.2250    3.0958    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9417   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9417   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2250   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -1.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2250    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    3.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  2  6  1  1     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19  5  1  0     0  0
 20  6  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 23  2  0     0  0
 18 10  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280715552D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   -1.6255   -0.1880    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8884   -0.5445    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3096    0.0502    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6923    0.7817    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5122    0.6305    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2796    1.4872    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5460    1.4825    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9669    2.1963    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7924    2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5540    2.9146    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1928    1.4704    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0176    1.4654    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4358    2.1818    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0220    2.9004    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1986    2.9019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3546   -0.5732    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.3422   -1.4210    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6248   -1.8337    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0597   -1.8337    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0597   -2.6594    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7731   -1.4210    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.4905   -1.8337    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7731   -0.5954    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0597   -0.1827    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2614    2.1794    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0854    2.1795    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2602    1.3537    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2640    3.0049    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7757   -3.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7757   -3.8935    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4856   -0.1880    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6221   -2.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9129   -3.0615    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3326   -3.0662    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4871    0.6334    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4932   -2.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2010   -1.4186    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9143   -1.8291    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2313   -0.8490    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2671   -0.2271    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7759    1.0474    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 20 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 29 36  1  0     0  0
 14 15  2  0     0  0
 23 31  1  1     0  0
 15  9  1  0     0  0
 18 32  1  0     0  0
  1  2  1  0     0  0
 32 33  2  0     0  0
 16  1  1  1     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 31 35  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 22 37  1  0     0  0
  4  5  2  0     0  0
 37 38  1  0     0  0
  8 10  2  0     0  0
 37 39  2  0     0  0
  5  1  1  0     0  0
 31 40  2  0     0  0
  9 11  2  0     0  0
 35 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR01224>
5.23657200643706

$$$$

  SciTegic01161211252D

 10  9  0  0  0  0            999 V2000
    8.5105   -6.2157    0.0000 C   0  0
    9.2249   -5.8032    0.0000 C   0  0
    9.9393   -6.2157    0.0000 C   0  0
   10.6538   -5.8032    0.0000 C   0  0
    9.9393   -7.0407    0.0000 C   0  0
    9.2249   -7.4532    0.0000 C   0  0
   11.3682   -6.2157    0.0000 N   0  0
   10.6538   -4.9783    0.0000 O   0  0
    7.7960   -5.8032    0.0000 C   0  0
    7.0815   -6.2157    0.0000 C   0  0
  2  3  1  0
  5  6  1  0
  1  2  1  0
  4  7  1  0
  3  4  1  0
  4  8  2  0
  1  9  1  0
  3  5  1  0
  9 10  1  0
M  END

><pIC50 value against TTDS00306>
5.46218090492673

><pIC50 value against TTDR01224>
5.18842499412941

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    7.4042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1542    0.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2292   -0.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4167   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8250   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8667    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0417    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 22  2  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 14  1  0     0  0
  8  5  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
8

$$$$

  CDK    9/16/09,10:1

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.5898  -19.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092  -19.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060  -18.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878  -18.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768  -19.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737  -18.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884  -18.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063  -19.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936  -19.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240  -19.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305  -20.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4373  -19.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172  -20.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813  -19.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660  -18.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409  -18.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756  -17.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256  -17.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313  -19.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007  -17.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853  -17.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063  -19.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965  -19.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
5.3840499483436

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    7.0542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2417   -1.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9292   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2292   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -2.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6792   -3.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4667   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9417   -3.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.3542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -0.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1000   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792    1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8417    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -3.7917    0.0000 O   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
    4.2292   -2.9167    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9417   -4.2292    0.0000 H   0  0  0  0  0  0           0  0  0
    2.7042   -2.9042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 31  1  1     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19  5  1  0     0  0
 20 11  2  0     0  0
 21 13  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 28  1  0     0  0
 25  2  1  0     0  0
 26 10  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 24  2  0     0  0
 30 14  2  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 12 33  1  6     0  0
 34 24  1  0     0  0
  3 35  1  1     0  0
 36 19  1  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
  5 39  1  1     0  0
 38 40  1  6     0  0
 31 41  1  6     0  0
  6 42  1  6     0  0
 10 43  1  1     0  0
  7 44  1  6     0  0
 11 14  1  0     0  0
 27 37  2  0     0  0
 18  6  1  0     0  0
  7  9  1  0     0  0
 16 10  1  0     0  0
 38 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.21467016498923

><pIC50 value against TTDR01224>
7.32790214206428

$$$$

  CDK    9/16/09,9:59

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.3536  -17.3437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892  -16.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488  -16.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605  -16.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172  -16.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036  -17.1140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952  -17.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143  -17.9149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317  -18.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929  -17.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181  -18.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108  -16.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  1  2  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  8 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 11  2  0  0  0  0 
  2  3  2  0  0  0  0 
  6 12  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.03621217265444

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

  SciTegic01161211223D

 14 14  0  0  0  0            999 V2000
    2.9038   -9.2677    0.0000 C   0  0
    2.9069   -8.4408    0.0000 C   0  0
    2.1934   -8.0266    0.0000 C   0  0
    1.4765   -8.4380    0.0000 C   0  0
    1.4775   -9.2680    0.0000 C   0  0
    2.1915   -9.6785    0.0000 C   0  0
    2.1921  -10.5030    0.0000 O   0  0
    0.7640   -9.6813    0.0000 O   0  0
    3.6171   -9.6813    0.0000 O   0  0
    2.1963   -7.2004    0.0000 C   0  0
    2.9114   -6.7900    0.0000 O   0  0
    1.4834   -6.7863    0.0000 O   0  0
    3.6154  -10.5058    0.0000 C   0  0
    0.7653  -10.5058    0.0000 C   0  0
  6  7  1  0
  3  4  2  0
  5  8  1  0
  1  9  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 10 11  1  0
 10 12  2  0
  3 10  1  0
  6  1  1  0
  9 13  1  0
  1  2  2  0
  8 14  1  0
M  END

><pIC50 value against TTDS00306>
5.49620931694282

><pIC50 value against TTDR01224>
5.38195190328791

$$$$

          11280715492D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   14.4076   -5.5730    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4063   -6.4005    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1193   -6.8134    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8385   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8353   -5.5690    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1174   -5.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1134   -4.3353    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1058   -3.5060    0.0000 F   0  0  0  0  0  0           0  0  0
   15.9383   -4.3296    0.0000 S   0  0  3  0  0  0           0  0  0
   14.2885   -4.3453    0.0000 F   0  0  0  0  0  0           0  0  0
   16.7603   -4.3264    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9339   -3.5046    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9458   -5.1544    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1190   -7.6424    0.0000 N   0  3  0  0  0  0           0  0  0
   15.8327   -8.0560    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4038   -8.0537    0.0000 O   0  5  0  0  0  0           0  0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  7 10  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
  9 13  2  0     0  0
  1  2  2  0     0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
  3 14  1  0     0  0
M  CHG  2  14   1  16  -1
M  END

><pIC50 value against TTDS00306>
6.94692155651658

><pIC50 value against TTDR01224>
5.94692155651658

$$$$

          11280714592D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.0000   -2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0000   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -3.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2250   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1375   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2875   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7625   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3750   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9 19  1  0     0  0
 10 11  1  0     0  0
  6 11  1  1     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 12  2  0     0  0
 18 26  1  0     0  0
 19 10  2  0     0  0
 20  1  1  0     0  0
 21  3  2  0     0  0
 22  7  2  0     0  0
 23 25  1  0     0  0
 24 18  2  0     0  0
 25 13  2  0     0  0
 26 14  1  0     0  0
 27 13  1  0     0  0
 28 18  1  0     0  0
  8 23  2  0     0  0
  9 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

          11280715462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.9292   -4.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0625   -8.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -9.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -8.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0625   -9.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -9.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7792   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -9.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4917   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6 14  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 21 23  2  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280715212D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.4292   -3.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4167    2.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.2917    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  2  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.11350927482752

><pIC50 value against TTDR01224>
6.11350927482752

$$$$

          11280714532D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    0.9750   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2917   -1.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3625   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1875   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4333   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -0.3292    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 11  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.58838029403677

><pIC50 value against TTDR01224>
6.58838029403677

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.1875   -4.4917    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0917   -3.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6000   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6667   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8125   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5167   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.9042    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  8  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 12  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 26 21  1  0     0  0
 18 20  2  0     0  0
 23  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.29242982390206

$$$$

  SciTegic12131016252D

 12 12  0  0  0  0            999 V2000
   -3.6610    1.8242    0.0000 C   0  0
   -3.6610    0.9992    0.0000 N   0  0
   -2.9483    0.5929    0.0000 C   0  0
   -2.2399    0.9992    0.0000 C   0  0
   -2.2399    1.8242    0.0000 C   0  0
   -2.9483    2.2431    0.0000 C   0  0
   -1.5235    2.2368    0.0000 O   0  0
   -1.5253    0.5836    0.0000 S   0  0
   -0.8097    0.9971    0.0000 N   0  0
   -1.9404   -0.1244    0.0000 O   0  0
   -1.1153   -0.1244    0.0000 O   0  0
   -4.3755    0.5836    0.0000 C   0  0
  5  6  1  0
  5  7  2  0
  1  2  1  0
  4  8  1  0
  1  6  2  0
  8  9  1  0
  2  3  1  0
  8 10  2  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
M  END

><pIC50 value against TTDS00306>
7.11350927482752

><pIC50 value against TTDR01224>
5.46344155742847

$$$$

  Mrv0541 04051115152D          

 10 10  0  0  0  0            999 V2000
   -0.9110    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -0.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    1.1996    0.0000 O   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
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.14874165128093

><pIC50 value against TTDR01224>
5.00436480540245

$$$$

          11280715072D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.3042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6375   -0.5042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8958   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8125   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1625   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1500    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6208   -2.5875    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.7625   -0.0917    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2333   -2.8917    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  5  2  0     0  0
 18  2  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
  9  6  2  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.67778070526608

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280714492D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    4.7375   -3.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9042   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.0792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.6500   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -2.5167    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
8.13667713987954

$$$$

          11280714462D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.7583   -2.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.3417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1583   -6.2625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7833   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -5.0667    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7333   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6500   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11 19  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 16  1  0     0  0
 15 12  1  0     0  0
 16 13  2  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
 14 15  2  0     0  0
 11 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
5.04575749056067

$$$$

  SciTegic01181116592D

 40 44  0  0  0  0            999 V2000
    6.1652  -17.6791    0.0000 C   0  0
    6.1641  -18.5065    0.0000 C   0  0
    6.8789  -18.9194    0.0000 C   0  0
    7.5953  -18.5060    0.0000 C   0  0
    7.5925  -17.6755    0.0000 C   0  0
    6.8771  -17.2664    0.0000 C   0  0
    6.8751  -16.4414    0.0000 N   0  0
    7.5411  -15.9545    0.0000 C   0  0
    7.2843  -15.1706    0.0000 C   0  0
    6.4588  -15.1731    0.0000 C   0  0
    6.2063  -15.9585    0.0000 C   0  0
    8.3265  -16.2071    0.0000 C   0  0
    7.6914  -14.4530    0.0000 C   0  0
    8.5164  -14.4468    0.0000 N   0  0
    7.2735  -13.7417    0.0000 O   0  0
    6.8787  -19.7444    0.0000 S   0  0
    7.5931  -20.1570    0.0000 N   0  0
    6.0750  -19.9542    0.0000 O   0  0
    6.6583  -20.5375    0.0000 O   0  0
    5.4967  -16.3775    0.0000 C   0  0
    4.7794  -15.9677    0.0000 C   0  0
    4.7946  -17.6176    0.0000 C   0  0
    5.5031  -17.1991    0.0000 C   0  0
    8.9235  -13.7293    0.0000 C   0  0
    9.7485  -13.7231    0.0000 C   0  0
   10.1556  -13.0055    0.0000 N   0  0
   10.9800  -13.0029    0.0000 C   0  0
   11.3871  -12.2894    0.0000 C   0  0
   10.9728  -11.5756    0.0000 N   0  0
   10.1468  -11.5798    0.0000 C   0  0
    9.7352  -12.2979    0.0000 C   0  0
    4.0726  -17.2097    0.0000 C   0  0
    4.0677  -16.3861    0.0000 C   0  0
   11.3826  -10.8596    0.0000 C   0  0
    3.3636  -17.6287    0.0000 C   0  0
    2.6458  -17.2199    0.0000 C   0  0
    1.9349  -17.6371    0.0000 C   0  0
    1.9407  -18.4630    0.0000 C   0  0
    2.6633  -18.8699    0.0000 C   0  0
    3.3712  -18.4503    0.0000 C   0  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 33  1  0
 10 11  2  0
 32 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  2  0
  3 16  1  0
 29 34  1  0
 16 17  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 16 18  2  0
 37 38  2  0
  2  3  1  0
 38 39  1  0
 16 19  2  0
 39 40  2  0
 40 35  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00306>
6.28567024025477

><pIC50 value against TTDR01224>
5.35418488170336

$$$$

  SciTegic05061116452D

 21 22  0  0  0  0            999 V2000
   12.7328   -5.0417    0.0000 C   0  0  1  0  0  0
   12.7328   -5.8714    0.0000 C   0  0  1  0  0  0
   13.4472   -6.2839    0.0000 C   0  0  2  0  0  0
   14.1663   -5.8714    0.0000 C   0  0  2  0  0  0
   14.1663   -5.0417    0.0000 C   0  0  1  0  0  0
   13.4472   -4.6247    0.0000 O   0  0
   14.8812   -4.6300    0.0000 N   0  0
   15.5953   -5.0432    0.0000 C   0  0
   15.5894   -5.8680    0.0000 C   0  0
   16.3027   -6.2811    0.0000 C   0  0
   17.0186   -5.8693    0.0000 C   0  0
   17.0167   -5.0400    0.0000 C   0  0
   16.3029   -4.6306    0.0000 C   0  0
   17.7332   -6.2816    0.0000 S   0  0
   18.4475   -5.8688    0.0000 N   0  0
   17.3116   -6.9898    0.0000 O   0  0
   18.1366   -6.9898    0.0000 O   0  0
   12.0183   -6.2839    0.0000 O   0  0
   13.4461   -7.1089    0.0000 O   0  0
   14.8802   -6.2849    0.0000 O   0  0
   12.0173   -4.6310    0.0000 C   0  0
  3  4  1  0
 10 11  2  0
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  5  7  1  1
 14 15  1  0
  1  2  1  0
 14 16  2  0
  7  8  1  0
 14 17  2  0
  1  6  1  0
  2 18  1  1
  8  9  2  0
  3 19  1  6
  2  3  1  0
  4 20  1  6
  9 10  1  0
  1 21  1  6
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    4.4542   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -5.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1750   -7.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -4.9417    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.6042   -7.0000    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  7  1  0     0  0
  5  3  2  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17 16  2  0     0  0
 18  2  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR01224>
6.27984069659404

$$$$

  SciTegic12141210072D

 44 45  0  0  0  0            999 V2000
   14.3516   -3.1511    0.0000 C   0  0
   -0.2750   -3.9761    0.0000 C   0  0
   15.1480   -2.9105    0.0000 S   0  0
   -1.0770   -3.7526    0.0000 S   0  0
   13.6870   -2.6526    0.0000 S   0  0
    0.3839   -3.4776    0.0000 S   0  0
    1.0542   -3.9589    0.0000 C   0  0
   13.0167   -3.1167    0.0000 C   0  0
   -0.0172   -4.7323    0.0000 N   0  0
   14.0937   -3.9073    0.0000 N   0  0
    0.8078   -4.7323    0.0000 N   0  0
   13.2687   -3.9073    0.0000 N   0  0
   12.3062   -2.7214    0.0000 N   0  0
    1.7703   -3.5464    0.0000 N   0  0
    2.4922   -3.9589    0.0000 C   0  0
   11.5901   -3.1339    0.0000 C   0  0
   15.3828   -3.7183    0.0000 O   0  0
   14.9187   -2.1198    0.0000 O   0  0
   -0.8422   -2.9448    0.0000 O   0  0
   -1.3062   -4.5605    0.0000 O   0  0
   10.9484   -5.5230    0.0000 C   0  0
    4.6406   -5.2308    0.0000 C   0  0
   15.9500   -2.6870    0.0000 N   0  0
   -1.8734   -3.5292    0.0000 N   0  0
   10.5761   -4.1480    0.0000 N   0  0
    3.9359   -3.9761    0.0000 N   0  0
    2.4808   -4.8011    0.0000 O   0  0
   11.0000   -2.5495    0.0000 O   0  0
    3.2141   -3.5636    0.0000 C   0  0
   11.3781   -3.9245    0.0000 C   0  0
    5.3625   -4.8183    0.0000 O   0  0
   11.7391   -5.2995    0.0000 O   0  0
    3.9245   -4.8011    0.0000 C   0  0
   10.3641   -4.9386    0.0000 C   0  0
    4.6406   -6.0558    0.0000 O   0  0
   10.7308   -6.3136    0.0000 O   0  0
    6.1933   -3.9761    0.0000 O   0  0
    8.4562   -3.9761    0.0000 O   0  0
   10.0031   -3.5636    0.0000 C   0  0
    4.6578   -3.5636    0.0000 C   0  0
    9.1781   -3.5636    0.0000 C   0  0
    5.4828   -3.5636    0.0000 C   0  0
    7.7401   -3.5636    0.0000 C   0  0
    6.9151   -3.5636    0.0000 C   0  0
  2  6  1  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7 14  1  0
  8  5  1  0
  9 11  1  0
 10  1  2  0
 11  7  2  0
 12 10  1  0
 13  8  1  0
 14 15  1  0
 15 29  1  0
 16 13  1  0
 17  3  2  0
 18  3  2  0
 19  4  2  0
 20  4  2  0
 21 34  1  0
 22 33  1  0
 23  3  1  0
 24  4  1  0
 25 30  1  0
 26 40  1  0
 27 15  2  0
 28 16  2  0
 29 26  1  0
 30 16  1  0
 31 22  2  0
 32 21  2  0
 33 26  1  0
 34 25  1  0
 35 22  1  0
 36 21  1  0
 37 44  1  0
 38 41  1  0
 39 25  1  0
 40 42  1  0
 41 39  1  0
 42 37  1  0
 43 38  1  0
 44 43  1  0
 12  8  2  0
  2  9  2  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

  SciTegic12011114242D

 20 20  0  0  0  0            999 V2000
    9.2027   -4.4041    0.0000 C   0  0
    9.2016   -5.2315    0.0000 N   0  0
    9.9164   -5.6444    0.0000 C   0  0
   10.6328   -5.2310    0.0000 C   0  0
   10.6300   -4.4005    0.0000 C   0  0
    9.9146   -3.9914    0.0000 C   0  0
   11.3398   -3.9866    0.0000 N   0  3
   12.0561   -4.3981    0.0000 C   0  0
   12.7686   -3.9836    0.0000 C   0  0
   12.7659   -3.1578    0.0000 C   0  0
   12.0449   -2.7481    0.0000 C   0  0
   11.3354   -3.1650    0.0000 C   0  0
   11.3480   -5.6424    0.0000 S   0  0
   11.3492   -6.4674    0.0000 N   0  0
   11.7542   -4.9250    0.0000 O   0  0
   12.1708   -5.6417    0.0000 O   0  0
   13.4783   -2.7416    0.0000 N   0  0
   14.1948   -3.1505    0.0000 C   0  0
   13.4741   -1.9166    0.0000 C   0  0
   10.4125   -3.0208    0.0000 Cl  0  5
  9 10  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  5  6  2  0
  4 13  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 13 15  2  0
 13 16  2  0
  7  8  2  0
 10 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  1  2  2  0
M  CHG  2   7   1  20  -1
M  END

><pIC50 value against TTDS00306>
6.82681373158773

><pIC50 value against TTDR01224>
5.53610701101409

$$$$

  SciTegic01161211252D

 20 20  0  0  0  0            999 V2000
    2.5444   -5.0083    0.0000 C   0  0
    2.5432   -5.8357    0.0000 C   0  0
    3.2581   -6.2485    0.0000 C   0  0
    3.9745   -5.8352    0.0000 C   0  0
    3.9716   -5.0047    0.0000 C   0  0
    3.2563   -4.5955    0.0000 C   0  0
    3.2538   -3.7705    0.0000 S   0  0
    3.9670   -3.3559    0.0000 N   0  0
    2.8333   -3.0500    0.0000 O   0  0
    2.4500   -3.9792    0.0000 O   0  0
    3.2579   -7.0735    0.0000 N   0  0
    2.5433   -7.4859    0.0000 C   0  0
    2.5431   -8.3109    0.0000 O   0  0
    1.8289   -7.0732    0.0000 C   0  0
    1.8291   -6.2482    0.0000 C   0  0
    1.1143   -7.4855    0.0000 C   0  0
    1.1147   -5.8355    0.0000 C   0  0
    1.1141   -8.3105    0.0000 C   0  0
    2.0375   -5.4458    0.0000 C   0  0
    0.4000   -7.0728    0.0000 C   0  0
  7 10  2  0
  2  3  1  0
  3 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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 15 17  1  0
 16 18  1  0
  7  9  2  0
 15 19  1  0
  4  5  1  0
 16 20  1  0
M  END

><pIC50 value against TTDS00306>
6.6252516539899

><pIC50 value against TTDR01224>
5.61261017366127

$$$$

  SciTegic01161211232D

 30 32  0  0  0  0            999 V2000
    0.9973  -16.5490    0.0000 C   0  0
    1.4123  -17.2633    0.0000 C   0  0
    2.2365  -17.2601    0.0000 C   0  0
    2.6467  -16.5433    0.0000 C   0  0
    2.2267  -15.8283    0.0000 C   0  0
    1.4039  -15.8350    0.0000 C   0  0
    3.4717  -16.5387    0.0000 S   0  0
    3.8883  -17.2508    0.0000 N   0  0
    4.1856  -16.1203    0.0000 O   0  0
    3.4735  -15.7072    0.0000 O   0  0
   -2.4474  -18.9041    0.0000 N   0  0
   -1.7307  -19.3059    0.0000 N   0  0
   -1.1217  -18.7493    0.0000 N   0  0
   -1.4629  -17.9981    0.0000 C   0  0
   -2.2827  -18.0906    0.0000 C   0  0
   -3.1593  -19.3131    0.0000 C   0  0  2  0  0  0
   -3.8753  -18.8937    0.0000 O   0  0
   -4.5875  -19.3028    0.0000 C   0  0  1  0  0  0
   -4.5916  -20.1282    0.0000 C   0  0  2  0  0  0
   -3.8772  -20.5427    0.0000 C   0  0  1  0  0  0
   -3.1587  -20.1319    0.0000 C   0  0  1  0  0  0
   -2.4450  -20.5456    0.0000 O   0  0
   -5.3075  -20.5381    0.0000 O   0  0
   -3.8798  -21.3677    0.0000 O   0  0
   -5.3006  -18.8878    0.0000 C   0  0
   -5.2976  -18.0628    0.0000 O   0  0
   -1.0583  -17.2792    0.0000 C   0  0
   -0.2334  -17.2701    0.0000 O   0  0
    0.1712  -16.5511    0.0000 C   0  0
   -0.2491  -15.8412    0.0000 O   0  0
 15 11  1  0
  3  4  2  0
 16 11  1  1
 16 17  1  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  6
 11 12  1  0
 19 23  1  6
  5  6  2  0
 20 24  1  1
  6  1  1  0
 18 25  1  1
  1  2  2  0
 25 26  1  0
  4  7  1  0
 14 27  1  0
 12 13  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29  1  1  0
 14 15  2  0
 29 30  2  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
5.35654732351381

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
    9.5625   -2.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6750   -2.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9375   -2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3000   -2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9750   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9375   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9250   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 21  1  0     0  0
  4 11  1  0     0  0
  5 29  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 31  1  0     0  0
 12  3  1  0     0  0
 13 26  1  0     0  0
 14 25  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 22  1  0     0  0
 18 33  1  0     0  0
 19  4  2  0     0  0
 20  3  2  0     0  0
 21 18  1  0     0  0
 22  4  1  0     0  0
 23 14  2  0     0  0
 24 13  2  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27  6  2  0     0  0
 28 37  2  0     0  0
 29 38  1  0     0  0
 30  6  1  0     0  0
 31 40  1  0     0  0
 32 12  1  0     0  0
 33 34  1  0     0  0
 34 17  1  0     0  0
 35 13  1  0     0  0
 36 14  1  0     0  0
 37 32  1  0     0  0
 38 32  2  0     0  0
 39 27  1  0     0  0
 40 30  2  0     0  0
 31 39  2  0     0  0
  5 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.97061622231479

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

          11280714532D 1   1.00000     0.00000     0

 44 45  0     0  0            999 V2000
   12.3375   -4.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5792   -4.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0625   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9792   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8250   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7750   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1750   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 26  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 21  1  0     0  0
 10 22  1  0     0  0
 11 31  1  0     0  0
 12 24  1  0     0  0
 13  2  1  0     0  0
 14  1  1  0     0  0
 15 30  1  0     0  0
 16 23  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 15  1  0     0  0
 25 37  2  0     0  0
 26 38  1  0     0  0
 27  4  1  0     0  0
 28  4  2  0     0  0
 29 16  1  0     0  0
 30 29  1  0     0  0
 31 42  1  0     0  0
 32 12  1  0     0  0
 33 10  1  0     0  0
 34  9  1  0     0  0
 35 28  1  0     0  0
 36 27  2  0     0  0
 37 39  1  0     0  0
 38 39  2  0     0  0
 39 44  1  0     0  0
 40 35  2  0     0  0
 41 32  1  0     0  0
 42 43  1  0     0  0
 43 40  1  0     0  0
 44 41  1  0     0  0
 40 36  1  0     0  0
 25  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

  SciTegic02211115552D

 43 46  0  0  0  0            999 V2000
   -3.0973  -10.7291    0.0000 C   0  0
   -3.0984  -11.5565    0.0000 C   0  0
   -2.3836  -11.9694    0.0000 C   0  0
   -1.6672  -11.5560    0.0000 C   0  0
   -1.6700  -10.7255    0.0000 C   0  0
   -2.3854  -10.3164    0.0000 C   0  0
   -0.9520  -11.9674    0.0000 N   0  0
   -2.3921   -9.4871    0.0000 N   0  0
   -1.7260   -9.0002    0.0000 N   0  0
   -1.9834   -8.2164    0.0000 C   0  0
   -2.8083   -8.2188    0.0000 C   0  0
   -3.0610   -9.0042    0.0000 C   0  0
   -3.8408   -9.2618    0.0000 C   0  0
   -4.4555   -8.7099    0.0000 C   0  0
   -5.2387   -8.9666    0.0000 C   0  0
   -5.4085   -9.7749    0.0000 C   0  0
   -4.7888  -10.3259    0.0000 C   0  0
   -4.0079  -10.0663    0.0000 C   0  0
   -3.2952   -7.5528    0.0000 C   0  0
   -2.9619   -6.7982    0.0000 O   0  0
   -4.1155   -7.6415    0.0000 O   0  0
   -4.6024   -6.9755    0.0000 C   0  0
   -5.4226   -7.0642    0.0000 C   0  0
   -1.5004   -7.5475    0.0000 C   0  0
   -0.6797   -7.6312    0.0000 N   0  0
   -0.1968   -6.9624    0.0000 C   0  0
    0.6279   -6.9543    0.0000 N   0  0
    0.8805   -6.1688    0.0000 N   0  0
    0.2116   -5.6859    0.0000 C   0  0
   -0.4544   -6.1728    0.0000 S   0  0
   -1.8383   -6.7948    0.0000 O   0  0
    0.2091   -4.8609    0.0000 S   0  0
    0.9224   -4.4463    0.0000 N   0  0
   -0.5917   -5.0708    0.0000 O   0  0
   -0.2083   -4.1417    0.0000 O   0  0
   -0.2382  -11.5538    0.0000 N   0  0
    0.4769  -11.9652    0.0000 C   0  0
    1.1907  -11.5515    0.0000 C   0  0
    0.4782  -12.7902    0.0000 C   0  0
   -0.2356  -13.2038    0.0000 O   0  0
    1.1933  -13.2015    0.0000 C   0  0
    1.9058  -11.9629    0.0000 C   0  0
    1.1894  -10.7265    0.0000 O   0  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  8  9  1  0
 22 23  1  0
 10 11  1  0
 10 24  1  0
 12  8  1  0
 24 25  1  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
  7 36  1  0
 17 18  2  0
 36 37  2  0
 18 13  1  0
 37 38  1  0
 12 13  1  0
 37 39  1  0
  9 10  2  0
 39 40  2  0
 11 19  1  0
 39 41  1  0
  4  5  1  0
 38 42  1  0
 19 20  2  0
 38 43  2  0
M  END

><pIC50 value against TTDS00306>
6.76955107862173

><pIC50 value against TTDR01224>
7.09691001300806

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    4.9542   -8.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2375   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -4.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2375   -7.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -7.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -8.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3875   -8.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3917   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2375   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -9.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -8.0167    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  3  2  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 19  2  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
  5  7  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.4089353929735

><pIC50 value against TTDR01224>
7.20065945054642

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -0.8958   -4.4250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3833   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6500   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -2.6042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9250   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7292   -3.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -3.2167    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.10790539730952

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    8.6042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3542    0.0958    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4292   -1.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6167   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8917    0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8750   -0.4792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.1125   -3.3542    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  2  0     0  0
 11 12  1  0     0  0
 12 21  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 20  2  0     0  0
 22 18  2  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
  8  5  2  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

 14 15  0  0  0  0            999 V2000
   -2.2992   -1.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    0.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -1.0509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.98716277529483

><pIC50 value against TTDR01224>
7.2518119729938

$$$$

  SciTegic06011109532D

 28 28  0  0  0  0            999 V2000
   -1.8966  -14.7233    0.0000 C   0  0  2  0  0  0
   -1.8966  -15.5510    0.0000 C   0  0  2  0  0  0
   -1.1817  -15.9627    0.0000 C   0  0  1  0  0  0
   -0.4668  -15.5510    0.0000 C   0  0  1  0  0  0
   -0.4668  -14.7233    0.0000 C   0  0  1  0  0  0
   -1.1817  -14.3073    0.0000 O   0  0
    0.2517  -14.3136    0.0000 O   0  0
    0.2499  -15.9679    0.0000 O   0  0
   -1.1817  -16.7903    0.0000 O   0  0
   -2.6133  -15.9679    0.0000 O   0  0
   -2.6151  -14.3136    0.0000 C   0  0
   -2.6175  -13.4859    0.0000 O   0  0
   -3.3360  -13.0722    0.0000 S   0  0
   -3.3384  -12.2445    0.0000 N   0  0
   -4.1425  -13.2842    0.0000 O   0  0
   -3.5560  -13.8706    0.0000 O   0  0
    0.9627  -14.7293    0.0000 C   0  0
    1.6781  -14.3214    0.0000 O   0  0
    0.9583  -15.5528    0.0000 C   0  0
    0.2473  -16.7914    0.0000 C   0  0
    0.9591  -17.2055    0.0000 O   0  0
   -0.4673  -17.2008    0.0000 C   0  0
   -1.8949  -17.2021    0.0000 C   0  0
   -1.8949  -18.0256    0.0000 O   0  0
   -2.6081  -16.7903    0.0000 C   0  0
   -3.3279  -15.5585    0.0000 C   0  0
   -4.0397  -15.9726    0.0000 O   0  0
   -3.3306  -14.7349    0.0000 C   0  0
 13 14  1  0
  5  7  1  1
 13 15  2  0
  1  2  1  0
 13 16  2  0
  4  8  1  1
  7 17  1  0
  1  6  1  0
 17 18  2  0
  3  9  1  1
 17 19  1  0
  2  3  1  0
  8 20  1  0
  2 10  1  6
 20 21  2  0
  3  4  1  0
 20 22  1  0
  1 11  1  1
  9 23  1  0
  4  5  1  0
 23 24  2  0
 11 12  1  0
 23 25  1  0
  5  6  1  0
 10 26  1  0
 12 13  1  0
 26 27  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00306>
7.94692155651658

><pIC50 value against TTDR01224>
6.01322826573375

$$$$

  SciTegic01161211252D

 20 20  0  0  0  0            999 V2000
    0.0354  -24.4033    0.0000 C   0  0
   -1.3954  -24.3962    0.0000 C   0  0
   -1.3986  -25.2233    0.0000 C   0  0
   -0.6794  -25.6386    0.0000 C   0  0
    0.0341  -25.2261    0.0000 C   0  0
    0.7484  -25.6390    0.0000 S   0  0
    0.7479  -26.4640    0.0000 N   0  0
    1.5826  -25.6381    0.0000 O   0  0
    0.9724  -24.8394    0.0000 O   0  0
   -2.1005  -23.9819    0.0000 N   0  0
   -2.8150  -24.3942    0.0000 C   0  0
   -2.8153  -25.2192    0.0000 O   0  0
   -3.5294  -23.9815    0.0000 C   0  0
   -3.5292  -23.1565    0.0000 C   0  0
   -4.2440  -24.3938    0.0000 C   0  0
   -0.6794  -23.9864    0.0000 C   0  0
   -4.2436  -22.7438    0.0000 C   0  0
   -4.2434  -21.9188    0.0000 C   0  0
   -4.2442  -25.2188    0.0000 C   0  0
   -4.9582  -23.1562    0.0000 C   0  0
 16  2  1  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
  3  4  1  0
 15 19  1  0
  6  9  2  0
 17 20  1  0
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR01224>
6.13253251214095

$$$$

  SciTegic          2D

 30 31  0  0  0  0            999 V2000
    5.4431  -10.3638    0.0000 O   0  5
    6.4833   -9.7656    0.0000 N   0  3
    3.6375   -0.9049    0.0000 O   0  0
   -1.0394    3.6005    0.0000 O   0  0
    6.4855   -8.2648    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2993    3.7521    0.0000 N   0  0
    1.2992    5.2529    0.0000 C   0  0
    2.5110    6.1152    0.0000 N   0  0
    2.0445    7.5408    0.0000 N   0  0
    0.1465    9.8456    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -0.0006    4.2008    0.0000 O   0  0
    0.0839    6.1102    0.0000 S   0  0
    0.5445    7.5378    0.0000 C   0  0
   -0.3386    8.7480    0.0000 S   0  0
   -1.5317    8.6198    0.0000 N   0  0
   -1.0464    9.7171    0.0000 O   0  0
    7.5213  -10.3678    0.0000 O   0  0
  2  1  1  0
  2  5  1  0
  2 30  2  0
 11  3  2  0
  4 15  2  0
  6  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 12 21  1  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 16 15  1  0
 24 15  2  0
 17 16  1  0
 17 18  2  0
 17 25  1  0
 18 19  1  0
 26 19  2  0
 20 27  2  0
 21 22  2  0
 22 23  1  0
 26 25  1  0
 26 27  1  0
 28 27  1  0
 29 27  2  0
M  CHG  2   1  -1   2   1
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    3.4792   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
   11.8167   -1.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0417   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3292   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4792   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7625   -2.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7542   -1.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3292   -3.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2625   -1.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0000   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6292   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6250   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.4667    0.0000 C   0  0  1  0  0  0           0  0  0
   10.7542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2292   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.4042    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6292   -3.0542    0.0000 H   0  0  0  0  0  0           0  0  0
    3.2250   -3.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  9  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  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 25  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 29  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22 19  2  0     0  0
 11 23  1  1     0  0
 24 35  1  0     0  0
 25 36  2  0     0  0
 26 23  1  0     0  0
  7 27  1  6     0  0
 10 28  1  6     0  0
 29 26  1  0     0  0
  1 30  1  1     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 19  1  0     0  0
  4 34  1  1     0  0
 35 37  2  0     0  0
 36 37  1  0     0  0
 37 40  1  0     0  0
 32 38  1  6     0  0
 39 33  1  0     0  0
 40 39  1  0     0  0
 23 41  1  6     0  0
  8 42  1  1     0  0
  3 43  1  6     0  0
  5 44  1  6     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  8  1  0     0  0
 32 21  1  0     0  0
 14 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
5.93930215964639

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   12.5667   -1.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7750   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2875   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4917   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8750   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2625   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0792   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -2.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4125   -1.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2417   -1.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5542   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542   -0.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7875   -0.6625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3542   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8250   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 32  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 44  1  0     0  0
 24 31  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31  8  1  0     0  0
 32 23  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 24  1  0     0  0
 36 23  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 19  1  0     0  0
 40 20  1  0     0  0
 41 48  1  0     0  0
 42 45  1  0     0  0
 43 24  1  0     0  0
 44 46  1  0     0  0
 45 43  1  0     0  0
 46 41  1  0     0  0
 47 42  1  0     0  0
 48 47  1  0     0  0
 12 14  2  0     0  0
  6  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.82390874094432

$$$$

  Mrv0541 04051115152D          

 16 16  0  0  0  0            999 V2000
    0.4973    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.0149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -1.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -0.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.4601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    0.6351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10  7  2  0  0  0  0
  9  7  2  0  0  0  0
  8  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  1  6  2  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6 11  1  0  0  0  0
  5 16  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  2  0  0  0  0
 13 11  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
5.07572071393812

$$$$

          11280715482D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    2.8625   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1125   -0.5792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6167   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.2542    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  1  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  9  1  0     0  0
 13  2  1  0     0  0
 14  7  2  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
  4  8  2  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

  Mrv0541 04051115152D          

 47 48  0  0  0  0            999 V2000
    1.4944    0.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7799    0.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0655   -1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3635   -1.1289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0780   -0.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0780    0.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3635    0.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3635    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.1289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4944   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    1.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    1.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    2.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    0.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0655    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    1.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    2.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9233    0.5211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -3.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  1  0  0  0
 38  1  1  0  0  0  0
  2 33  1  6  0  0  0
  2 32  1  0  0  0  0
  4  3  1  1  0  0  0
 32  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  6  0  0  0
  5  6  1  0  0  0  0
  6 19  1  1  0  0  0
  7  6  1  0  0  0  0
  7 23  1  1  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
  8  9  1  1  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 37  2  0  0  0  0
 11 36  1  0  0  0  0
 12 35  2  0  0  0  0
 12 34  1  0  0  0  0
 12 33  1  0  0  0  0
 32 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 24 23  1  0  0  0  0
 24 26  2  0  0  0  0
 25 24  1  0  0  0  0
 28 27  1  0  0  0  0
 28 30  2  0  0  0  0
 28 29  1  0  0  0  0
 38 43  1  0  0  0  0
 38 39  1  6  0  0  0
 42 39  1  0  0  0  0
 41 39  2  0  0  0  0
 40 39  2  0  0  0  0
 45 44  1  0  0  0  0
 45 47  2  0  0  0  0
 45 46  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.34582345812204

><pIC50 value against TTDR01224>
5.32975414692588

$$$$

  SciTegic07111214002D

 48 48  0  0  0  0            999 V2000
   11.0548    2.1024    0.0000 C   0  0
   -1.1312    0.8683    0.0000 C   0  0
   -0.4799    1.3654    0.0000 S   0  0
   10.3922    2.5994    0.0000 S   0  0
    9.7237    2.1195    0.0000 C   0  0
    0.1885    0.8912    0.0000 C   0  0
   11.8490    2.3252    0.0000 S   0  0
   -1.9367    1.0969    0.0000 S   0  0
   -0.8741    0.1142    0.0000 N   0  0
   10.7978    1.3369    0.0000 N   0  0
    9.0039    2.5309    0.0000 N   0  0
    0.9084    1.2968    0.0000 N   0  0
   -0.0628    0.1142    0.0000 N   0  0
    9.9808    1.3482    0.0000 N   0  0
    1.6282    0.8855    0.0000 C   0  0
    8.2954    2.1081    0.0000 C   0  0
   12.0832    1.5254    0.0000 O   0  0
   11.6204    3.1307    0.0000 O   0  0
   -1.7082    1.8967    0.0000 O   0  0
   -2.1596    0.2914    0.0000 O   0  0
    8.2954   -0.3771    0.0000 C   0  0
    3.7706   -0.3828    0.0000 C   0  0
    5.7245   -0.6684    0.0000 C   0  0
   12.6488    2.5538    0.0000 N   0  0
   -2.7365    1.3197    0.0000 N   0  0
    7.5756    0.8683    0.0000 N   0  0
    3.0679    0.8683    0.0000 N   0  0
    1.6169    0.0514    0.0000 O   0  0
    7.5756    2.5309    0.0000 O   0  0
    2.3481    1.2854    0.0000 C   0  0
    8.2954    1.2797    0.0000 C   0  0
    8.2954   -1.2055    0.0000 O   0  0
    4.4905    0.0285    0.0000 O   0  0
    6.5530   -0.6684    0.0000 O   0  0
    7.5756    0.0457    0.0000 C   0  0
    3.0566    0.0457    0.0000 C   0  0
    5.3189    0.8683    0.0000 N   0  0
    5.3132    0.0457    0.0000 C   0  0
    6.8615    1.2797    0.0000 C   0  0
    3.7878    1.2797    0.0000 C   0  0
    9.4095    0.7826    0.0000 C   0  0
    0.4171   -0.5371    0.0000 C   0  0
    5.3018   -1.3769    0.0000 O   0  0
    3.7706   -1.2055    0.0000 O   0  0
    9.0153    0.0457    0.0000 O   0  0
    6.0388    1.2797    0.0000 C   0  0
    4.6105    1.2797    0.0000 C   0  0
    3.6241   -2.6518    0.0000 Zn  0  0
  2  3  1  0
  3  6  1  0
  4  1  1  0
  5  4  1  0
  6 12  2  0
  7  1  1  0
  8  2  1  0
  9 13  1  0
 10  1  2  0
 11  5  2  0
 12 15  1  0
 13  6  1  0
 14 10  1  0
 15 30  1  0
 16 11  1  0
 17  7  2  0
 18  7  2  0
 19  8  2  0
 20  8  2  0
 21 35  1  0
 22 36  1  0
 23 38  1  0
 24  7  1  0
 25  8  1  0
 26 31  1  0
 27 40  1  0
 28 15  2  0
 29 16  2  0
 30 27  1  0
 31 16  1  0
 32 21  2  0
 33 22  2  0
 34 23  2  0
 35 26  1  0
 36 27  1  0
 37 46  1  0
 38 37  1  0
 39 26  1  0
 40 47  1  0
 41 14  1  0
 42 13  1  0
 43 23  1  0
 44 22  1  0
 45 21  1  0
 46 39  1  0
 47 37  1  0
  5 14  1  0
  9  2  2  0
M  END

><pIC50 value against TTDS00306>
9.39794000867204

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          11280715512D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.6169  -14.2456    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8255  -14.0126    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1702  -14.5194    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5060  -14.0519    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2648  -13.2496    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5494  -13.2363    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2847  -14.3245    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0848  -14.5335    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0439  -15.1136    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5254  -13.5355    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2144  -13.6768    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0205  -12.8749    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0058  -13.9098    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5994  -13.3373    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3902  -13.5698    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5848  -14.3724    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9823  -14.9423    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1939  -14.7069    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3759  -14.6065    0.0000 C   0  0  3  0  0  0           0  0  0
   -6.1792  -14.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1544  -15.4012    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5920  -13.8103    0.0000 C   0  0  0  0  0  0           0  0  0
  1 11  1  0     0  0
  6  2  2  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
  7  8  1  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
  7  9  2  0     0  0
 16 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 19 21  1  0     0  0
  5  6  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.26680273489343

$$$$

          05140812122D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.5611  -18.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5599  -19.4357    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2747  -19.8485    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9912  -19.4352    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9883  -18.6047    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2729  -18.1955    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7012  -18.1895    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4172  -18.5993    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1302  -18.1841    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8462  -18.5939    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5591  -18.1787    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2711  -18.5903    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9835  -18.1758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9808  -17.3499    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2598  -16.9403    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5503  -17.3571    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6932  -16.9338    0.0000 S   0  0  3  0  0  0           0  0  0
   12.4042  -16.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1100  -17.6457    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2770  -16.2214    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7063  -19.8466    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7076  -20.6716    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4227  -21.0829    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9938  -21.0852    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4240  -21.9079    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4167  -22.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2490  -21.9110    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5990  -21.9087    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6995  -23.1316    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6918  -23.9520    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3999  -24.3698    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1172  -23.9611    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1213  -23.1420    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3937  -25.1948    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 17 20  2  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  2  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  2  0     0  0
  1  2  2  0     0  0
 25 28  2  0     0  0
 13 14  2  0     0  0
 26 29  2  0     0  0
  5  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 26  1  0     0  0
 16 11  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280715382D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    3.4250    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.1708    0.0000 I   0  0  0  0  0  0           0  0  0
    1.9875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1750    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
7.74472749489669

$$$$

          11280715342D 1   1.00000     0.00000     0

 59 62  0     0  0            999 V2000
    6.3417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7792   -4.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7750   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4875   -5.9292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0292   -5.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875  -11.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042  -11.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792  -10.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167  -10.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042  -10.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875  -11.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292  -10.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750  -10.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500  -10.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667  -10.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167  -10.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -9.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -10.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4000  -10.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917  -11.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667  -11.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -9.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -9.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -9.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042   -7.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12 34  1  0     0  0
 13 10  1  0     0  0
 14 42  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19 35  1  0     0  0
 20 36  1  0     0  0
 21 40  1  0     0  0
 22 53  1  0     0  0
 23 37  1  0     0  0
 24  3  1  0     0  0
 25  4  1  0     0  0
 26 38  1  0     0  0
 27 43  1  0     0  0
 28 21  2  0     0  0
 29 20  2  0     0  0
 30 19  2  0     0  0
 31 22  2  0     0  0
 32 23  2  0     0  0
 33 11  1  0     0  0
 34 50  2  0     0  0
 35 26  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
 38 22  1  0     0  0
 39 48  1  0     0  0
 40 39  1  0     0  0
 41 13  2  0     0  0
 42 54  1  0     0  0
 43 49  1  0     0  0
 44 26  1  0     0  0
 45 21  1  0     0  0
 46 19  1  0     0  0
 47 20  1  0     0  0
 48 44  1  0     0  0
 49 39  1  0     0  0
 50 42  1  0     0  0
 51 33  2  0     0  0
 52 23  1  0     0  0
 53 56  1  0     0  0
 54 59  1  0     0  0
 55 41  1  0     0  0
 56 58  1  0     0  0
 57 52  1  0     0  0
 58 55  1  0     0  0
 59 57  1  0     0  0
 10 11  2  0     0  0
 41 51  1  0     0  0
  9 12  2  0     0  0
  6  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280715292D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.3792   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -5.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9042   -5.4750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8250   -6.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7000   -7.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7792   -5.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6417   -6.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2125   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -5.1417    0.0000 C   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  1  1  0     0  0
  6  1  2  0     0  0
  7 13  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 13 26  1  0     0  0
 14 27  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  6  1  0     0  0
 22  5  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 28  2  0     0  0
 27 30  1  0     0  0
 28 27  1  0     0  0
 29 20  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
  8 10  1  0     0  0
 12 13  2  0     0  0
  7  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.74472749489669

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    6.8250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2625   -5.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1125   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6500   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792   -5.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8250   -6.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3917   -5.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 14  2  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

  SciTegic08241115302D

 18 18  0  0  0  0            999 V2000
    4.1333   -4.0542    0.0000 O   0  0
    4.9583   -4.0542    0.0000 S   0  0
    4.5458   -3.3397    0.0000 O   0  0
    4.2527   -5.2958    0.0000 C   0  0
    4.2515   -6.1232    0.0000 C   0  0
    4.9664   -6.5361    0.0000 C   0  0
    5.6828   -6.1227    0.0000 C   0  0
    5.6799   -5.2922    0.0000 C   0  0
    4.9646   -4.8831    0.0000 C   0  0
    5.6753   -3.6434    0.0000 N   0  0
    4.9662   -7.3611    0.0000 O   0  0
    5.6805   -7.7737    0.0000 C   0  0
    6.3951   -7.3614    0.0000 C   0  0
    7.1095   -7.7741    0.0000 C   0  0
    7.8240   -7.3618    0.0000 O   0  0
    8.5384   -7.7744    0.0000 N   0  3
    9.2559   -7.3650    0.0000 O   0  0
    8.5411   -8.6023    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
  7  8  1  0
  5  6  1  0
  6 11  1  0
  8  9  2  0
 11 12  1  0
  9  4  1  0
 12 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
 15 16  1  0
  2 10  1  0
 16 17  2  0
 16 18  1  0
M  CHG  2  16   1  18  -1
M  END

><pIC50 value against TTDS00306>
7.05551732784983

><pIC50 value against TTDR01224>
6.23136189875239

$$$$

  SciTegic01161211222D

 20 21  0  0  0  0            999 V2000
    4.3083   -6.4875    0.0000 N   0  0
    5.1333   -6.4875    0.0000 N   0  0
    5.3901   -5.7034    0.0000 C   0  0
    4.7208   -5.2167    0.0000 S   0  0
    4.0550   -5.7037    0.0000 C   0  0
    3.3466   -5.2807    0.0000 N   0  0
    6.1751   -5.4496    0.0000 S   0  0
    6.7874   -6.0024    0.0000 N   0  0
    5.5875   -4.8583    0.0000 O   0  0
    6.8875   -5.0292    0.0000 O   0  0
    2.6262   -5.6827    0.0000 C   0  0
    2.6141   -6.5076    0.0000 O   0  0
    1.9178   -5.2598    0.0000 C   0  0
    1.1974   -5.6618    0.0000 N   0  0
    0.4934   -5.2371    0.0000 C   0  0
   -0.2249   -5.6356    0.0000 C   0  0
   -0.2412   -6.4608    0.0000 N   0  0
    0.4669   -6.8859    0.0000 C   0  0
    1.1915   -6.4859    0.0000 C   0  0
   -0.9632   -6.8601    0.0000 C   0  0
  3  7  1  0
  2  3  2  0
  7  8  1  0
  3  4  1  0
  7  9  2  0
 11 13  1  0
  4  5  1  0
 13 14  1  0
 14 15  1  0
  7 10  2  0
  5  1  2  0
  6 11  1  0
  1  2  1  0
  5  6  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 12  2  0
 17 20  1  0
M  END

><pIC50 value against TTDS00306>
8.79588001734407

><pIC50 value against TTDR01224>
8.01772876696043

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
    0.2875   -3.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9250   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7542   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8667   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6042   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6000   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0667   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8667   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3375   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.5250    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  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 25  1  0     0  0
 11 23  1  0     0  0
 12 24  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 32  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 10  1  0     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 32 34  1  0     0  0
 33 14  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 37  1  0     0  0
 37 30  1  0     0  0
  7  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.63827216398241

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
   -0.9083    2.6833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2000   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -1.0500    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2000   -1.8792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9083    3.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6208    1.4333    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
   -0.9083    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.1167    0.0000 S   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
   -0.2000   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16  5  1  0     0  0
  9 17  1  6     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.56863623584101

$$$$

  CDK    9/16/09,10:1

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.4853  -16.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328  -15.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297  -14.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873  -14.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973  -15.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959  -14.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829  -14.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706  -15.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851  -15.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466  -16.0824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521  -16.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594  -15.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404  -16.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944  -15.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050  -14.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921  -13.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288  -14.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395  -13.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633  -13.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740  -13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  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 
 17 18  1  0  0  0  0 
  8  9  1  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 TTDS00306>
8.1249387366083

><pIC50 value against TTDR01224>
6.05799194697769

$$$$

  SciTegic03291108522D

 21 22  0  0  0  0            999 V2000
   -4.2259   -3.3622    0.0000 Cl  0  0
   -0.6535    2.8253    0.0000 S   0  0
   -0.6535    3.6503    0.0000 O   0  0
    0.1715    2.8253    0.0000 O   0  0
   -2.0825   -0.4747    0.0000 O   0  0
   -0.6535   -0.4747    0.0000 N   0  0
   -1.3680   -1.7122    0.0000 N   0  0
   -1.4785    2.8253    0.0000 N   0  0
   -0.6535    2.0003    0.0000 C   0  0
   -0.6535    0.3503    0.0000 C   0  0
    0.0610    1.5878    0.0000 C   0  0
   -1.3680    1.5878    0.0000 C   0  0
    0.0610    0.7628    0.0000 C   0  0
   -1.3680    0.7628    0.0000 C   0  0
   -1.3680   -0.8872    0.0000 C   0  0
   -2.0825   -2.1247    0.0000 C   0  0
   -2.0825   -2.9497    0.0000 C   0  0
   -2.7969   -1.7122    0.0000 C   0  0
   -3.5114   -2.9497    0.0000 C   0  0
   -2.7969   -3.3622    0.0000 C   0  0
   -3.5114   -2.1247    0.0000 C   0  0
  1 19  1  0
  2  3  2  0
  2  4  2  0
  2  8  1  0
  2  9  1  0
  5 15  2  0
  6 10  1  0
  6 15  1  0
  7 15  1  0
  7 16  1  0
  9 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 13  1  0
 12 14  2  0
 16 17  2  0
 16 18  1  0
 17 20  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
M  END

><pIC50 value against TTDS00306>
6.1073489661227

><pIC50 value against TTDR01224>
5.6675615400844

$$$$

          11280714522D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    3.4167   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1667   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -1.9250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1292   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8917   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -5.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3667   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3375   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 22  1  0     0  0
 12 21  1  0     0  0
 13  6  2  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 25  1  0     0  0
 20 23  1  0     0  0
 21 27  1  0     0  0
 22 19  1  0     0  0
 23 12  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
  5  6  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          11280715052D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -4.8667    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
  7 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.79588001734407

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          05140812122D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    7.8132   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6383   -0.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8951    0.6925    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2257    1.1793    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5606    0.6925    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1224   -0.7598    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6801    0.9464    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2925    0.3934    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0775    0.6473    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6899    0.0944    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5132   -0.7112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1249   -1.2638    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9108   -1.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0819   -0.1986    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4689    0.3505    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5240   -1.5622    0.0000 S   0  0  3  0  0  0           0  0  0
   14.1055   -2.1419    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0915   -0.9634    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9597   -2.1641    0.0000 O   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 10 11  2  0     0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  2  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  3  1  0     0  0
 13 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 16 18  2  0     0  0
  8  9  1  0     0  0
 16 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

  CDK    6/4/10,11:41

 17 20  0  0  0  0  0  0  0  0999 V2000
   14.8057  -17.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8046  -18.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5142  -18.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5124  -17.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2226  -17.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227  -18.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074  -18.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0071  -17.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4935  -18.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4948  -16.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2828  -17.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2789  -17.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9922  -18.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9958  -16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7097  -17.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124  -17.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9893  -19.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 13 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.08990945440593

><pIC50 value against TTDR01224>
5.45842075605342

$$$$

  CDK    9/16/09,9:46

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0902   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -1.8011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -2.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -1.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  3  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
5.96657624451305

$$$$

  CDK    5/12/10,14:52

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0608  -19.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461  -20.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701  -20.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071  -19.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141  -19.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914  -19.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318  -19.8908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779  -20.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420  -19.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939  -19.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323  -16.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151  -17.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900  -17.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727  -18.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821  -16.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208  -16.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373  -15.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634  -15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711  -16.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522  -16.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806  -19.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634  -19.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  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  1  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 11 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 11  1  0  0  0  0 
  7 10  2  0  0  0  0 
 14 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.17392519729917

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.7542   -9.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0375   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -3.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0375   -8.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667   -8.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -9.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1875   -9.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3000   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792  -10.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -8.9292    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  8  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8 16  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
  5  7  2  0     0  0
  8 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
7.1249387366083

$$$$

          11280715432D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.4667    1.5208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7542   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292   -5.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0417   -1.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4667    2.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292   -7.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -6.7542    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  2  0     0  0
  5  1  2  0     0  0
  6 14  1  0     0  0
  7 19  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11 22  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 14 17  2  0     0  0
 23 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.13667713987954

$$$$

  SciTegic01091216402D

 44 46  0  0  0  0            999 V2000
   12.1875  -18.2542    0.0000 O   0  0
   12.9042  -18.6667    0.0000 S   0  0
   12.9031  -17.8398    0.0000 O   0  0
   11.6708  -20.8056    0.0000 C   0  0
   12.4940  -20.8068    0.0000 C   0  0
   12.9048  -20.0955    0.0000 C   0  0
   12.4935  -19.3827    0.0000 C   0  0
   11.6672  -19.3855    0.0000 C   0  0
   11.2601  -20.0973    0.0000 C   0  0
   11.2581  -21.5202    0.0000 N   0  0
   10.4332  -21.5156    0.0000 C   0  0
   10.1753  -22.2981    0.0000 C   0  0
   10.8399  -22.7871    0.0000 N   0  0
   11.5095  -22.3052    0.0000 N   0  0
    9.4669  -22.7209    0.0000 C   0  0
    8.7465  -22.3188    0.0000 S   0  0
    8.0381  -22.7416    0.0000 C   0  0  2  0  0  0
    7.3151  -22.3348    0.0000 O   0  0
    6.6088  -22.7541    0.0000 C   0  0  1  0  0  0
    6.6165  -23.5794    0.0000 C   0  0  2  0  0  0
    7.3367  -23.9837    0.0000 C   0  0  1  0  0  0
    8.0493  -23.5626    0.0000 C   0  0  1  0  0  0
    7.3459  -24.8086    0.0000 O   0  0
    5.8899  -22.3492    0.0000 C   0  0
    8.7686  -23.9666    0.0000 O   0  0
    5.9065  -23.9995    0.0000 O   0  0
    8.7784  -24.7915    0.0000 C   0  0
    9.4977  -25.1955    0.0000 C   0  0
    8.0689  -25.2125    0.0000 O   0  0
    6.6361  -25.2290    0.0000 C   0  0
    6.6452  -26.0540    0.0000 C   0  0
    5.9170  -24.8245    0.0000 O   0  0
    5.1876  -23.5947    0.0000 C   0  0
    4.4776  -24.0149    0.0000 C   0  0
    5.1788  -22.7698    0.0000 O   0  0
    5.8810  -21.5243    0.0000 O   0  0
    5.1622  -21.1195    0.0000 C   0  0
    5.1533  -20.2945    0.0000 C   0  0
    4.4522  -21.5396    0.0000 O   0  0
   13.7299  -18.6663    0.0000 N   0  0
    9.9516  -20.8458    0.0000 C   0  0
    9.4700  -20.1760    0.0000 C   0  0
    8.9884  -19.5061    0.0000 C   0  0
    9.3276  -18.7541    0.0000 O   0  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  6
 12 13  1  0
 25 27  1  0
 13 14  2  0
 27 28  1  0
 14 10  1  0
 27 29  2  0
  7  8  1  0
 23 30  1  0
 12 15  1  0
 30 31  1  0
  4  5  2  0
 30 32  2  0
 15 16  1  0
 26 33  1  0
  8  9  2  0
 33 34  1  0
 17 16  1  1
 33 35  2  0
 17 18  1  0
 24 36  1  0
  9  4  1  0
 36 37  1  0
  3  2  2  0
 37 38  1  0
  4 10  1  0
 37 39  2  0
  7  2  1  0
 10 11  1  0
  2 40  1  0
  5  6  1  0
 11 41  1  0
 17 22  1  0
 41 42  3  0
 18 19  1  0
 42 43  1  0
 19 20  1  0
 43 44  1  0
M  END

><pIC50 value against TTDS00306>
7.92445303860747

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

  SciTegic01181116592D

 41 45  0  0  0  0            999 V2000
   14.4819  -18.0958    0.0000 C   0  0
   14.4807  -18.9232    0.0000 C   0  0
   15.1956  -19.3360    0.0000 C   0  0
   15.9120  -18.9227    0.0000 C   0  0
   15.9091  -18.0922    0.0000 C   0  0
   15.1938  -17.6830    0.0000 C   0  0
   15.1918  -16.8581    0.0000 N   0  0
   15.8578  -16.3712    0.0000 C   0  0
   15.6009  -15.5872    0.0000 C   0  0
   14.7754  -15.5898    0.0000 C   0  0
   14.5230  -16.3752    0.0000 C   0  0
   16.6432  -16.6238    0.0000 C   0  0
   16.0080  -14.8697    0.0000 C   0  0
   16.8330  -14.8635    0.0000 N   0  0
   15.5902  -14.1583    0.0000 O   0  0
   15.1954  -20.1610    0.0000 S   0  0
   15.9097  -20.5737    0.0000 N   0  0
   14.3917  -20.3708    0.0000 O   0  0
   14.9750  -20.9542    0.0000 O   0  0
   13.8134  -16.7942    0.0000 C   0  0
   13.0961  -16.3843    0.0000 C   0  0
   13.1112  -18.0343    0.0000 C   0  0
   13.8197  -17.6158    0.0000 C   0  0
   17.2401  -14.1459    0.0000 C   0  0
   18.0651  -14.1397    0.0000 C   0  0
   18.4722  -13.4222    0.0000 C   0  0
   19.2972  -13.4160    0.0000 N   0  0
   19.7106  -14.1266    0.0000 C   0  0
   20.5320  -14.1224    0.0000 C   0  0
   20.9430  -13.4067    0.0000 N   0  0
   20.5264  -12.6935    0.0000 C   0  0
   19.6987  -12.6961    0.0000 C   0  0
   21.7680  -13.4036    0.0000 C   0  0
   12.3892  -17.6264    0.0000 C   0  0
   12.3886  -16.8028    0.0000 C   0  0
   11.6792  -18.0400    0.0000 C   0  0
   10.9624  -17.6294    0.0000 C   0  0
   10.2505  -18.0449    0.0000 C   0  0
   10.2543  -18.8707    0.0000 C   0  0
   10.9758  -19.2794    0.0000 C   0  0
   11.6848  -18.8616    0.0000 C   0  0
  9 10  1  0
 20 21  2  0
 21 35  1  0
 10 11  2  0
 34 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 27 28  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
  3 16  1  0
 34 35  2  0
 16 17  1  0
  4  5  1  0
 36 37  2  0
 16 18  2  0
 37 38  1  0
  2  3  1  0
 38 39  2  0
 16 19  2  0
 39 40  1  0
  8  9  2  0
 40 41  2  0
 41 36  1  0
 34 36  1  0
M  END

><pIC50 value against TTDS00306>
6.68824613894425

><pIC50 value against TTDR01224>
5.25633347855379

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.5625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    3.2083    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    3.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375    3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417    4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8042   -1.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3917   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9167   -5.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4625   -4.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 22  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  9  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 25  2  0     0  0
 24 25  1  0     0  0
 25 27  1  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
  6  7  1  0     0  0
 21 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.0268721464003

$$$$

  SciTegic01161211222D

 19 19  0  0  0  0            999 V2000
    0.3924  -10.2314    0.0000 S   0  0
    1.0643   -9.7527    0.0000 C   0  0
    0.8185   -8.9651    0.0000 N   0  0
   -0.0091   -8.9570    0.0000 N   0  0
   -0.2680   -9.7387    0.0000 C   0  0
    1.7745  -10.1717    0.0000 S   0  0
    1.7673  -10.9967    0.0000 N   0  0
    2.1659   -9.4428    0.0000 O   0  0
    2.5743  -10.3639    0.0000 O   0  0
   -0.9836  -10.1492    0.0000 N   0  0
   -1.6969   -9.7346    0.0000 C   0  0
   -2.4125  -10.1451    0.0000 C   0  0
   -1.6945   -8.9096    0.0000 O   0  0
   -3.1258   -9.7305    0.0000 C   0  0
   -3.8415  -10.1410    0.0000 C   0  0
   -4.5548   -9.7264    0.0000 C   0  0
   -2.4149  -10.9701    0.0000 C   0  0
   -3.1306  -11.3805    0.0000 C   0  0
   -3.1329  -12.2055    0.0000 C   0  0
  4  5  2  0
  5 10  1  0
  5  1  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 11 13  2  0
 12 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 15 16  1  0
  6  8  2  0
 12 17  1  0
  3  4  1  0
 17 18  1  0
  6  9  2  0
 18 19  1  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280714552D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
   11.6792   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4792   -1.0750    0.0000 S   0  0  3  0  0  0           0  0  0
   11.0125   -1.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3667   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -2.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2167   -2.9500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3667   -2.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6500   -2.9500    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5917   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -1.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2167   -3.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5375   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2417   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7167   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2750   -1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -0.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1167   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -3.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.3667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1125   -3.3250    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2167   -4.6042    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 17  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 31  1  1     0  0
 18 16  1  0     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21  8  1  0     0  0
 22 17  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25 32  1  0     0  0
 26  2  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 25  2  0     0  0
 31 33  1  0     0  0
 32 38  1  0     0  0
 33 36  1  0     0  0
 12 34  1  6     0  0
 16 35  1  6     0  0
 36 25  1  0     0  0
  4 37  1  1     0  0
 38 28  1  0     0  0
 39 21  1  0     0  0
 40 39  1  0     0  0
  8 41  1  1     0  0
 40 42  1  6     0  0
 31 43  1  6     0  0
  7 44  1  6     0  0
  9 45  1  6     0  0
 13 46  1  1     0  0
  5 11  2  0     0  0
 19  9  1  0     0  0
  7 10  1  0     0  0
 18 13  1  0     0  0
 40 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.92081875395237

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

  Mrv0541 04051115152D          

 20 21  0  0  0  0            999 V2000
   -0.1786    0.8073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -3.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -2.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -2.6162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -1.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -2.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    1.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    2.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 13  2  0  0  0  0
 16 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 19 16  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.31875876262441

><pIC50 value against TTDR01224>
7.03621217265444

$$$$

          11280715462D 1   1.00000     0.00000     0

 48 53  0     0  0            999 V2000
   15.9292    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1917    1.9875    0.0000 S   0  0  3  0  0  0           0  0  0
   16.7500    1.8208    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8875   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750    2.3458    0.0000 S   0  0  0  0  0  0           0  0  0
   14.6250    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9125    2.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5167    1.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7125    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8875   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4667    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6125    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7667    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0292   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7417    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7417    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6167    1.5708    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5750    1.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8875   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7542   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8  4  2  0     0  0
  9 22  2  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12 11  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15  4  1  0     0  0
 16 34  2  0     0  0
 17  7  2  0     0  0
 18  8  1  0     0  0
 19 32  1  0     0  0
 20 16  1  0     0  0
 21  2  1  0     0  0
 22 43  1  0     0  0
 23 14  1  0     0  0
 24  2  2  0     0  0
 25  2  2  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 19  2  0     0  0
 29  3  2  0     0  0
 30  3  2  0     0  0
 31 15  1  0     0  0
 32 42  1  0     0  0
 33 19  1  0     0  0
 34 36  1  0     0  0
 35  3  1  0     0  0
 36 28  1  0     0  0
 37 20  2  0     0  0
 38 27  2  0     0  0
 39 21  2  0     0  0
 40 21  1  0     0  0
 41 45  1  0     0  0
 42 47  1  0     0  0
 43 36  2  0     0  0
 44 20  1  0     0  0
 45 31  2  0     0  0
 46 39  1  0     0  0
 47 40  2  0     0  0
 48 41  1  0     0  0
 12  6  2  0     0  0
 42 46  2  0     0  0
 16  9  1  0     0  0
 13  7  1  0     0  0
 41 23  2  0     0  0
 27 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
6.31875876262441

$$$$

          11280714522D 1   1.00000     0.00000     0

 42 42  0     0  0            999 V2000
    3.4667   -4.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3792   -6.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4500   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0792   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -6.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -5.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3125   -5.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9917   -6.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3125   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8250   -7.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5667   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6750   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -7.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -7.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 31  1  0     0  0
 16 30  1  0     0  0
 17 29  1  0     0  0
 18 33  1  0     0  0
 19  2  1  0     0  0
 20  1  1  0     0  0
 21 24  1  0     0  0
 22 35  1  0     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25 16  2  0     0  0
 26 15  2  0     0  0
 27 17  2  0     0  0
 28 18  2  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
 32 41  1  0     0  0
 33 32  1  0     0  0
 34  7  1  0     0  0
 35 42  1  0     0  0
 36 21  1  0     0  0
 37 17  1  0     0  0
 38 16  1  0     0  0
 39 15  1  0     0  0
 40 18  1  0     0  0
 41 36  1  0     0  0
 42 32  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.06048074738138

$$$$

          11280714532D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
   11.5625   -6.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6792   -6.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1917   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4917   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2542   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -7.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9375   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3000   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9792   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -4.9042    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6917   -4.8917    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.4250   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8125   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 31  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 32  1  0     0  0
 24 40  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31 24  1  0     0  0
 32  8  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 23  1  0     0  0
 40 39  1  0     0  0
 41 20  1  0     0  0
 42 19  1  0     0  0
 12 14  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

          11280715152D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    7.6417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4625   -2.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0417   -2.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3000   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2750   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.4167    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  9  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
  8  5  2  0     0  0
 21 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
7.16749108729376

$$$$

          11280714462D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    2.2167   -4.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0042   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -6.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0417   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -7.9417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2417   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -7.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1125   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 18  1  0     0  0
 13  8  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  2  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 17  2  0     0  0
 13 20  1  0     0  0
 12 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR01224>
5

$$$$

          11280715162D 1   1.00000     0.00000     0

 41 42  0     0  0            999 V2000
    1.5167  -11.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042  -10.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167  -12.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2042   -9.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3000  -13.2292    0.0000 N   0  3  0  0  0  0           0  0  0
    2.2125  -12.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9042  -10.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042  -11.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917  -13.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -12.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250  -12.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167  -13.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875  -12.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292  -13.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167  -12.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167  -11.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -9.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -9.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292  -12.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -8.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042  -14.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042  -11.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5667  -10.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6000  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000  -14.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750  -12.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792  -11.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042  -14.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875  -12.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750  -10.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -12.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -11.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15 17  2  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23  7  1  0     0  0
 24  7  2  0     0  0
 25  7  2  0     0  0
 26  7  2  0     0  0
 27  3  1  0     0  0
 28  4  1  0     0  0
 29 14  2  0     0  0
 30 15  1  0     0  0
 31  9  1  0     0  0
 32  8  1  0     0  0
 33 12  1  0     0  0
 34 11  1  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 36  2  0     0  0
 40 35  1  0     0  0
 41 40  2  0     0  0
  9  8  1  0     0  0
 18 15  1  0     0  0
 39 41  1  0     0  0
M  CHG  2   5   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    3.2667   -0.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208   -0.1292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2833    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -0.8417    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  1  2  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12 21  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15 17  2  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 15 16  1  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR01224>
8.0268721464003

$$$$

          11280715162D 1   1.00000     0.00000     0

 43 45  0     0  0            999 V2000
    2.2292   -4.3167    0.0000 N   0  3  0  0  0  0           0  0  0
    9.1500   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -5.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1500   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -7.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4417   -5.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5375   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -8.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0625   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9167   -5.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3667   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 15  2  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 26  2  0     0  0
 13 10  2  0     0  0
 14  1  1  0     0  0
 15 29  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  5  1  0     0  0
 19 14  1  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  3  1  0     0  0
 24 13  1  0     0  0
 25 19  2  0     0  0
 26 30  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 32  1  0     0  0
 30 29  2  0     0  0
 31 19  1  0     0  0
 32 40  1  0     0  0
 33 24  1  0     0  0
 34 24  2  0     0  0
 35 28  1  0     0  0
 36 27  1  0     0  0
 37 28  1  0     0  0
 38 27  1  0     0  0
 39 31  1  0     0  0
 40 39  1  0     0  0
 41 34  1  0     0  0
 42 33  2  0     0  0
 43 42  1  0     0  0
 11 13  1  0     0  0
 41 43  2  0     0  0
  9 12  1  0     0  0
  2  4  2  0     0  0
M  CHG  2   1   1  18  -1
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

  SciTegic01161211252D

 42 44  0  0  0  0            999 V2000
   10.2651  -22.9916    0.0000 C   0  0
    9.5509  -23.4037    0.0000 C   0  0
    8.8384  -22.9880    0.0000 S   0  0
    8.1240  -23.4006    0.0000 C   0  0  2  0  0  0
    7.4080  -22.9812    0.0000 O   0  0
    6.6958  -23.3903    0.0000 C   0  0  1  0  0  0
    6.6917  -24.2157    0.0000 C   0  0  2  0  0  0
    7.4061  -24.6302    0.0000 C   0  0  1  0  0  0
    8.1246  -24.2194    0.0000 C   0  0  1  0  0  0
    8.8384  -24.6331    0.0000 O   0  0
    5.9758  -24.6256    0.0000 O   0  0
    7.4035  -25.4552    0.0000 O   0  0
    5.9828  -22.9753    0.0000 C   0  0
    5.9857  -22.1503    0.0000 O   0  0
   10.9818  -23.3934    0.0000 N   0  0
   11.5908  -22.8368    0.0000 N   0  0
   11.2496  -22.0856    0.0000 N   0  0
   10.4298  -22.1781    0.0000 C   0  0
   11.6535  -21.3711    0.0000 C   0  0
   12.4796  -21.3662    0.0000 C   0  0
   12.8866  -20.6495    0.0000 C   0  0
   12.4686  -19.9372    0.0000 C   0  0
   11.6394  -19.9461    0.0000 C   0  0
   11.2361  -20.6634    0.0000 C   0  0
   12.8747  -19.2191    0.0000 S   0  0
   13.6997  -19.2117    0.0000 N   0  0
   12.8667  -18.3917    0.0000 O   0  0
   12.1542  -18.8042    0.0000 O   0  0
    5.2727  -21.7353    0.0000 C   0  0
    5.2756  -20.9103    0.0000 C   0  0
    4.5568  -22.1452    0.0000 O   0  0
    5.2628  -24.2106    0.0000 C   0  0
    4.5469  -24.6206    0.0000 C   0  0
    5.2657  -23.3856    0.0000 O   0  0
    6.6877  -25.8654    0.0000 C   0  0
    6.6851  -26.6904    0.0000 C   0  0
    5.9746  -25.4507    0.0000 O   0  0
    8.8369  -25.4581    0.0000 C   0  0
    9.5507  -25.8719    0.0000 C   0  0
    8.1218  -25.8694    0.0000 O   0  0
    9.2458  -22.2708    0.0000 O   0  0
    8.4208  -22.2708    0.0000 O   0  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  7 11  1  6
 22 23  1  0
  1  2  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
  8 12  1  1
 22 25  1  0
  4  3  1  1
 25 26  1  0
  6 13  1  1
 25 27  2  0
  4  5  1  0
 25 28  2  0
 13 14  1  0
 14 29  1  0
  1 15  1  0
 29 30  1  0
  4  9  1  0
 29 31  2  0
  5  6  1  0
 11 32  1  0
  6  7  1  0
 32 33  1  0
  7  8  1  0
 32 34  2  0
 15 16  2  0
 12 35  1  0
 16 17  1  0
 35 36  1  0
 17 18  1  0
 35 37  2  0
 18  1  2  0
 10 38  1  0
  8  9  1  0
 38 39  1  0
 38 40  2  0
 19 20  2  0
  3 41  2  0
  9 10  1  6
  3 42  2  0
M  END

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR01224>
7.01322826573375

$$$$

  SciTegic07111214002D

 51 51  0  0  0  0            999 V2000
   16.5673   -4.3122    0.0000 S   0  0
   -2.4853   -5.1426    0.0000 S   0  0
   -1.7810   -4.7245    0.0000 C   0  0
   15.8630   -3.8827    0.0000 C   0  0
   16.9968   -3.6078    0.0000 O   0  0
   16.1550   -5.0223    0.0000 O   0  0
   -2.9148   -4.4382    0.0000 O   0  0
   -2.0730   -5.8470    0.0000 O   0  0
   11.5851   -3.0295    0.0000 C   0  0
    2.4969   -3.8655    0.0000 C   0  0
    4.6444   -5.1254    0.0000 C   0  0
   10.9495   -5.4175    0.0000 C   0  0
   17.2717   -4.7417    0.0000 N   0  0
   -3.2069   -5.5835    0.0000 N   0  0
    3.9400   -3.8713    0.0000 N   0  0
   10.5715   -4.0431    0.0000 N   0  0
   11.0010   -2.4453    0.0000 O   0  0
    2.4797   -4.6959    0.0000 O   0  0
   11.7397   -5.2056    0.0000 O   0  0
    5.3659   -4.7131    0.0000 O   0  0
    3.2184   -3.4590    0.0000 C   0  0
   11.3790   -3.8312    0.0000 C   0  0
   10.3653   -4.8448    0.0000 C   0  0
    3.9228   -4.7073    0.0000 C   0  0
   15.1414   -4.2836    0.0000 C   0  0
   -1.0766   -5.1197    0.0000 C   0  0
   -1.7981   -3.8999    0.0000 C   0  0
   15.8630   -3.0638    0.0000 C   0  0
    1.7753   -3.4532    0.0000 N   0  0
   12.2895   -2.6171    0.0000 N   0  0
   10.7261   -6.2192    0.0000 O   0  0
    4.6444   -5.9615    0.0000 O   0  0
   -0.3550   -4.6959    0.0000 C   0  0
   -1.0938   -3.4704    0.0000 C   0  0
   14.4370   -3.8655    0.0000 C   0  0
   15.1586   -2.6343    0.0000 C   0  0
   -0.3722   -3.8713    0.0000 C   0  0
   14.4370   -3.0409    0.0000 C   0  0
    1.0538   -3.8541    0.0000 C   0  0
   13.0111   -3.0237    0.0000 C   0  0
    6.1906   -3.8713    0.0000 O   0  0
    8.4584   -3.8713    0.0000 O   0  0
   10.0046   -3.4590    0.0000 C   0  0
    4.6616   -3.4704    0.0000 C   0  0
   13.7326   -2.6171    0.0000 C   0  0
    0.3494   -3.4532    0.0000 C   0  0
    5.4862   -3.4590    0.0000 C   0  0
    9.1799   -3.4704    0.0000 C   0  0
    6.9122   -3.4704    0.0000 C   0  0
    7.7368   -3.4590    0.0000 C   0  0
    7.5429   -6.8062    0.0000 Zn  0  0
  2  3  1  0
  3 27  2  0
  4  1  1  0
  5  1  2  0
  6  1  2  0
  7  2  2  0
  8  2  2  0
  9 30  1  0
 10 21  1  0
 11 24  1  0
 12 23  1  0
 13  1  1  0
 14  2  1  0
 15 44  1  0
 16 22  1  0
 17  9  2  0
 18 10  2  0
 19 12  2  0
 20 11  2  0
 21 15  1  0
 22  9  1  0
 23 16  1  0
 24 15  1  0
 25  4  1  0
 26 33  2  0
 27 34  1  0
 28  4  2  0
 29 10  1  0
 30 40  1  0
 31 12  1  0
 32 11  1  0
 33 37  1  0
 34 37  2  0
 35 25  2  0
 36 28  1  0
 37 46  1  0
 38 36  2  0
 39 29  1  0
 40 45  1  0
 41 49  1  0
 42 48  1  0
 43 16  1  0
 44 47  1  0
 45 38  1  0
 46 39  1  0
 47 41  1  0
 48 43  1  0
 49 50  1  0
 50 42  1  0
 35 38  1  0
 26  3  1  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

  CDK    5/12/10,14:52

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8636   -3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -4.5580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -5.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -6.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -4.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -6.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -6.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -6.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -5.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -5.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -6.1323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -6.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -6.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -5.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -7.4786    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
  5  1  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  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 
 15 10  1  0  0  0  0 
  2  3  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 11 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
7.07572071393812

$$$$

          11280715232D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    8.1042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6167   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6167   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8375   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9250   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15 10  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 17  1  0     0  0
  5  6  2  0     0  0
 12 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
8

$$$$

  SciTegic01161211222D

 19 20  0  0  0  0            999 V2000
    3.1166   -7.2792    0.0000 N   0  0
    3.9416   -7.2792    0.0000 N   0  0
    4.1984   -6.4950    0.0000 C   0  0
    3.5291   -6.0083    0.0000 S   0  0
    2.8633   -6.4953    0.0000 C   0  0
    2.1550   -6.0724    0.0000 N   0  0
    4.9834   -6.2412    0.0000 S   0  0
    5.5957   -6.7941    0.0000 N   0  0
    4.3958   -5.6500    0.0000 O   0  0
    5.6958   -5.8208    0.0000 O   0  0
    1.4345   -6.4744    0.0000 C   0  0
    1.4224   -7.2993    0.0000 O   0  0
    0.7262   -6.0515    0.0000 C   0  0
    0.0057   -6.4535    0.0000 N   0  0
   -0.7007   -6.0328    0.0000 C   0  0
   -1.4189   -6.4313    0.0000 C   0  0
   -1.4353   -7.2564    0.0000 O   0  0
   -0.7271   -7.6816    0.0000 C   0  0
   -0.0026   -7.2815    0.0000 C   0  0
  5  6  1  0
 11 12  2  0
  3  7  1  0
  2  3  2  0
  7  8  1  0
  3  4  1  0
 11 13  1  0
  7  9  2  0
 13 14  1  0
 14 15  1  0
  4  5  1  0
  7 10  2  0
  5  1  2  0
  6 11  1  0
  1  2  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -0.9208   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.7625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    1.7250    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5167    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9208   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0625   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  9  1  0     0  0
 14 31  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21  8  1  0     0  0
 22 27  2  0     0  0
 23  9  2  0     0  0
 24 12  1  0     0  0
 25 12  2  0     0  0
 26  4  1  0     0  0
 27 33  1  0     0  0
 28 13  2  0     0  0
 29 18  1  0     0  0
 30 38  1  0     0  0
 31 39  2  0     0  0
 32 35  1  0     0  0
 33 15  2  0     0  0
 34 13  1  0     0  0
 35 21  2  0     0  0
 36 25  1  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 39 37  1  0     0  0
 40 32  1  0     0  0
  6  2  1  0     0  0
 32 16  2  0     0  0
 23 27  1  0     0  0
 10 18  2  0     0  0
 14 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.35654732351381

><pIC50 value against TTDR01224>
5.83863199776503

$$$$

  SciTegic01091216402D

 41 43  0  0  0  0            999 V2000
    1.4125   -5.1458    0.0000 O   0  0
    2.1292   -5.5583    0.0000 S   0  0
    2.1281   -4.7314    0.0000 O   0  0
    0.8958   -7.6973    0.0000 C   0  0
    1.7190   -7.6984    0.0000 C   0  0
    2.1298   -6.9872    0.0000 C   0  0
    1.7185   -6.2744    0.0000 C   0  0
    0.8922   -6.2772    0.0000 C   0  0
    0.4851   -6.9890    0.0000 C   0  0
    0.4831   -8.4118    0.0000 N   0  0
   -0.3418   -8.4073    0.0000 C   0  0
   -0.5997   -9.1897    0.0000 C   0  0
    0.0649   -9.6788    0.0000 N   0  0
    0.7345   -9.1969    0.0000 N   0  0
   -1.3081   -9.6126    0.0000 C   0  0
   -2.0285   -9.2105    0.0000 S   0  0
   -2.7369   -9.6333    0.0000 C   0  0  2  0  0  0
   -3.4599   -9.2264    0.0000 O   0  0
   -4.1662   -9.6457    0.0000 C   0  0  1  0  0  0
   -4.1585  -10.4710    0.0000 C   0  0  1  0  0  0
   -3.4383  -10.8753    0.0000 C   0  0  1  0  0  0
   -2.7257  -10.4543    0.0000 C   0  0  1  0  0  0
   -3.4291  -11.7003    0.0000 O   0  0
   -4.8851   -9.2409    0.0000 C   0  0
   -2.0064  -10.8583    0.0000 O   0  0
   -4.8685  -10.8912    0.0000 O   0  0
   -1.9966  -11.6832    0.0000 C   0  0
   -1.2773  -12.0872    0.0000 C   0  0
   -2.7061  -12.1042    0.0000 O   0  0
   -4.1389  -12.1207    0.0000 C   0  0
   -4.1298  -12.9456    0.0000 C   0  0
   -4.8580  -11.7161    0.0000 O   0  0
   -5.5874  -10.4864    0.0000 C   0  0
   -6.3026  -10.9065    0.0000 C   0  0
   -5.5962   -9.6614    0.0000 O   0  0
   -4.8939   -8.4160    0.0000 O   0  0
   -5.6128   -8.0112    0.0000 C   0  0
   -5.6217   -7.1862    0.0000 C   0  0
   -6.3272   -8.4313    0.0000 O   0  0
   -0.8234   -7.7374    0.0000 I   0  0
    2.9549   -5.5580    0.0000 N   0  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  1
 12 13  1  0
 25 27  1  0
 13 14  2  0
 27 28  1  0
 14 10  1  0
 27 29  2  0
  7  8  1  0
 23 30  1  0
 12 15  1  0
 30 31  1  0
  4  5  2  0
 30 32  2  0
 15 16  1  0
 26 33  1  0
  8  9  2  0
 33 34  1  0
 17 16  1  1
 33 35  2  0
 17 18  1  0
 24 36  1  0
  9  4  1  0
 36 37  1  0
  3  2  2  0
 37 38  1  0
  4 10  1  0
 37 39  2  0
 10 11  1  0
 11 40  1  0
  7  2  1  0
  5  6  1  0
  2 41  1  0
M  END

><pIC50 value against TTDS00306>
7.95078197732982

><pIC50 value against TTDR01224>
6.93930215964639

$$$$

  SciTegic03291108582D

 12 12  0  0  0  0            999 V2000
   -0.4056    2.1577    0.0000 O   0  0
   -1.1200   -1.5548    0.0000 O   0  0
    0.3089   -1.5548    0.0000 N   0  0
    0.3089   -2.3798    0.0000 N   0  0
   -0.4056   -0.3173    0.0000 C   0  0
   -0.4056   -1.1423    0.0000 C   0  0
   -0.4056    1.3327    0.0000 C   0  0
   -1.1200    0.0952    0.0000 C   0  0
    0.3089    0.0952    0.0000 C   0  0
   -1.1200    0.9202    0.0000 C   0  0
    0.3089    0.9202    0.0000 C   0  0
   -1.1200    2.5702    0.0000 C   0  0
  1  7  1  0
  1 12  1  0
  2  6  2  0
  3  4  1  0
  3  6  1  0
  5  6  1  0
  5  8  2  0
  5  9  1  0
  7 10  2  0
  7 11  1  0
  8 10  1  0
  9 11  2  0
M  END

><pIC50 value against TTDS00306>
5.24033215531037

><pIC50 value against TTDR01224>
5.10568393731556

$$$$

          11280714532D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6292   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -6.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7917   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.8542    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 20  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
6.01099538430146

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    5.1167   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -4.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7125   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3000   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -4.4875    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  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
8.09691001300806

$$$$

          11280715042D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    1.5875   -4.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5750   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -1.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1167   -1.5542    0.0000 I   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  7  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.21467016498923

><pIC50 value against TTDR01224>
5.10790539730952

$$$$

  Mrv0541 04051115152D          

  9  9  0  0  0  0            999 V2000
   -0.0000    1.0085    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2290    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
  1  8  1  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.63638802010786

><pIC50 value against TTDR01224>
7.23210238398191

$$$$

  SciTegic01161211252D

 20 21  0  0  0  0            999 V2000
    8.2438   -7.8454    0.0000 C   0  0
    8.2426   -8.6722    0.0000 C   0  0
    8.9569   -9.0849    0.0000 C   0  0
    9.6730   -8.6718    0.0000 C   0  0
    9.6701   -7.8417    0.0000 C   0  0
    8.9551   -7.4328    0.0000 C   0  0
    8.9527   -6.6083    0.0000 S   0  0
    9.6655   -6.1940    0.0000 N   0  0
    8.3618   -6.0173    0.0000 O   0  0
    8.1494   -6.8168    0.0000 O   0  0
    8.9567   -9.9094    0.0000 N   0  0
    8.2427  -10.3214    0.0000 C   0  0  2  0  0  0
    7.5321   -9.9067    0.0000 O   0  0
    6.8201  -10.3152    0.0000 C   0  0
    6.8156  -11.1402    0.0000 C   0  0  2  0  0  0
    7.5294  -11.5547    0.0000 C   0  0  1  0  0  0
    8.2477  -11.1445    0.0000 C   0  0  1  0  0  0
    6.0999  -11.5495    0.0000 O   0  0
    7.5264  -12.3792    0.0000 O   0  0
    8.9620  -11.5562    0.0000 O   0  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 12 11  1  1
 12 13  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
 12 17  1  0
 13 14  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  6
  7  9  2  0
 16 19  1  1
  4  5  1  0
 17 20  1  6
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

          11280714532D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
   10.5750    0.5833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2708   -0.3667    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0917    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2167    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6250   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917    0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7875   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0750   -1.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7875   -1.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7292   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5417    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.1125    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 31  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 25  1  0     0  0
 10 24  1  0     0  0
 11 28  1  0     0  0
 12 27  1  0     0  0
 13 34  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 23  1  0     0  0
 17 35  1  0     0  0
 18 10  2  0     0  0
 19  9  2  0     0  0
 20 13  2  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 42  1  0     0  0
 26 10  1  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 45  1  0     0  0
 30  3  1  0     0  0
 31 48  2  0     0  0
 32 46  1  0     0  0
 33  3  2  0     0  0
 34 29  1  0     0  0
 35 44  1  0     0  0
 36 16  1  0     0  0
 37 43  1  0     0  0
 38 47  2  0     0  0
 39 11  1  0     0  0
 40 12  1  0     0  0
 41 13  1  0     0  0
 42 38  1  0     0  0
 43 26  1  0     0  0
 44 29  1  0     0  0
 45 36  1  0     0  0
 46 37  2  0     0  0
 47 33  1  0     0  0
 48 37  1  0     0  0
 49 30  2  0     0  0
 38 49  1  0     0  0
  4 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.36653154442041

><pIC50 value against TTDR01224>
6.48811663902113

$$$$

  SciTegic10041218072D

 29 32  0  0  0  0            999 V2000
    6.2333   -6.3150    0.0000 C   0  0
    6.2349   -7.1388    0.0000 C   0  0
    6.9460   -7.5472    0.0000 C   0  0
    6.9383   -5.9017    0.0000 C   0  0
    5.5246   -7.5508    0.0000 C   0  0
    4.8126   -7.9578    0.0000 F   0  0
    5.9344   -8.2625    0.0000 S   0  0
    6.3399   -8.9653    0.0000 N   0  0
    5.2230   -8.6724    0.0000 O   0  0
    6.6506   -7.8607    0.0000 O   0  0
    5.1139   -6.8398    0.0000 F   0  0
    7.6581   -6.3056    0.0000 C   0  0
    7.6610   -7.1312    0.0000 C   0  0
    8.3736   -7.5394    0.0000 C   0  0
    9.0879   -7.1262    0.0000 C   0  0
    8.3679   -5.8879    0.0000 C   0  0  2  0  0  0
    9.0833   -6.3036    0.0000 C   0  0  2  0  0  0
    9.0862   -4.6518    0.0000 C   0  0
    8.3662   -5.0628    0.0000 C   0  0
    9.8016   -5.0675    0.0000 C   0  0  1  0  0  0
    9.7990   -5.8982    0.0000 C   0  0  1  0  0  0
   10.5883   -6.1574    0.0000 C   0  0
   11.0788   -5.4866    0.0000 C   0  0
   10.5924   -4.8132    0.0000 C   0  0
    9.7906   -4.2452    0.0000 C   0  0
   10.8485   -4.0330    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
  5  6  1  0
  3 13  1  0
 12 16  1  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 16 17  1  0
  5  7  1  0
  1  2  1  0
  7  8  1  0
 12  4  1  0
 16 19  1  0
 17 21  1  0
 20 18  1  0
 18 19  1  0
 20 21  1  0
  7  9  2  0
  4  1  2  0
  7 10  2  0
  5 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 12 13  2  0
 20 25  1  1
  2  5  1  0
 24 26  2  0
 16 27  1  6
 17 28  1  1
 21 29  1  6
M  END

><pIC50 value against TTDS00306>
6.17392519729917

><pIC50 value against TTDR01224>
7.01772876696043

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    9.2292   -3.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -1.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8292   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3917   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1125   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1125   -3.9542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6125   -1.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9792    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -0.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9250    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.9542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.5417    0.0000 H   0  0  0  0  0  0           0  0  0
    3.5750   -3.5042    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6792   -4.7792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 24  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 22  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 32  1  0     0  0
 23 19  2  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 29  1  0     0  0
  8 28  1  6     0  0
 29 19  1  0     0  0
  2 30  1  1     0  0
 31 15  1  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 36  2  0     0  0
  3 35  1  1     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 33 38  1  6     0  0
 24 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 34 37  1  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 33 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01772876696043

><pIC50 value against TTDR01224>
5.46218090492673

$$$$

  Mrv0541 04051115152D          

 18 19  0  0  0  0            999 V2000
    1.6272    0.7172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    3.1922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -2.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -2.5828    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  8  1  0  0  0  0
  4  3  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  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.56863623584101

><pIC50 value against TTDR01224>
5.47108329972234

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
    2.7500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -8.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4792   -7.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -7.4542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4417   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -8.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -8.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0167   -5.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3042   -5.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9375   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3125   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -5.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6542   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3542   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 19  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 29  1  0     0  0
 12 28  1  0     0  0
 13 27  1  0     0  0
 14 31  1  0     0  0
 15  2  1  0     0  0
 16 21  1  0     0  0
 17 33  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20  7  2  0     0  0
 21  7  1  0     0  0
 22  6  2  0     0  0
 23 14  2  0     0  0
 24 11  2  0     0  0
 25 13  2  0     0  0
 26 12  2  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 16  1  0     0  0
 30 39  1  0     0  0
 31 30  1  0     0  0
 32 22  1  0     0  0
 33 40  1  0     0  0
 34 16  1  0     0  0
 35 13  1  0     0  0
 36 14  1  0     0  0
 37 12  1  0     0  0
 38 11  1  0     0  0
 39 34  1  0     0  0
 40 30  1  0     0  0
  6  5  1  0     0  0
 32 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
7.49485002168009

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    7.1292   -4.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4542   -1.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1625   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4417   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9250   -2.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6875   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2250   -1.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.6500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4000   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -1.3667    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
    6.4292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -0.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -1.3167    0.0000 I   0  0  0  0  0  0           0  0  0
    3.4542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.6500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.2042    0.0000 H   0  0  0  0  0  0           0  0  0
    3.4417   -3.2167    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1542   -4.5292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7 29  1  1     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  8  2  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 27  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 18  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 12  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25  9  1  0     0  0
 26  8  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 15  1  0     0  0
  2 33  1  1     0  0
 34 17  1  0     0  0
 35 34  1  0     0  0
  3 36  1  1     0  0
 35 37  1  6     0  0
 29 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  9 41  1  1     0  0
 13 15  2  0     0  0
 16  4  1  0     0  0
  5  6  1  0     0  0
 24  9  1  0     0  0
 35 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

          11280715172D 1   1.00000     0.00000     0

 40 42  0     0  0            999 V2000
    0.4750  -15.7000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2917  -16.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750  -16.4750    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2917  -17.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6000  -16.4667    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2125  -15.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750  -16.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042  -16.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958  -15.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125  -16.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042  -17.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958  -16.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542  -15.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417  -15.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250  -16.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625  -17.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417  -15.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    1.8500  -16.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375  -16.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -16.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5250  -15.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833  -16.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167  -18.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208  -14.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1625  -16.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5375  -17.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833  -17.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708  -16.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417  -17.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667  -17.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375  -14.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917  -14.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625  -18.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583  -17.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 16  2  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 28  2  0     0  0
 13 10  2  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16 24  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  5  1  0     0  0
 20 15  1  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  5  2  0     0  0
 24 20  1  0     0  0
 25  3  1  0     0  0
 26 15  2  0     0  0
 27 13  1  0     0  0
 28 31  1  0     0  0
 29  7  1  0     0  0
 30  8  1  0     0  0
 31 24  2  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 33  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 11 13  1  0     0  0
  9 12  1  0     0  0
 38 40  2  0     0  0
  2  4  2  0     0  0
M  CHG  2   1   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
    4.6792   -4.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2042   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -7.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7250   -7.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6792   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -8.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -4.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -6.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7250   -6.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7292   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -9.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -9.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -7.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2792   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  5  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  1  0     0  0
 11  2  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16 12  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 23  1  0     0  0
 21 12  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6292   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -6.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.2917    0.0000 I   0  0  0  0  0  0           0  0  0
    7.7917   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.8542    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 20  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
6.28819277095881

$$$$

  SciTegic01161211232D

 42 44  0  0  0  0            999 V2000
   13.5765  -16.9365    0.0000 C   0  0
   13.9914  -17.6508    0.0000 C   0  0
   14.8157  -17.6476    0.0000 C   0  0
   15.2259  -16.9308    0.0000 C   0  0
   14.8059  -16.2158    0.0000 C   0  0
   13.9830  -16.2225    0.0000 C   0  0
   16.0509  -16.9262    0.0000 S   0  0
   16.4674  -17.6383    0.0000 N   0  0
   16.7648  -16.5078    0.0000 O   0  0
   16.0526  -16.0947    0.0000 O   0  0
   10.1317  -19.2916    0.0000 N   0  0
   10.8485  -19.6934    0.0000 N   0  0
   11.4575  -19.1368    0.0000 N   0  0
   11.1162  -18.3856    0.0000 C   0  0
   10.2965  -18.4781    0.0000 C   0  0
   11.5208  -17.6667    0.0000 C   0  0
   12.3458  -17.6576    0.0000 O   0  0
   12.7504  -16.9386    0.0000 C   0  0
   12.3300  -16.2287    0.0000 O   0  0
    9.4157  -19.7006    0.0000 C   0  0  2  0  0  0
    8.6997  -19.2812    0.0000 O   0  0
    7.9875  -19.6903    0.0000 C   0  0  1  0  0  0
    7.9834  -20.5157    0.0000 C   0  0  2  0  0  0
    8.6978  -20.9302    0.0000 C   0  0  1  0  0  0
    9.4163  -20.5194    0.0000 C   0  0  1  0  0  0
   10.1300  -20.9331    0.0000 O   0  0
    7.2675  -20.9256    0.0000 O   0  0
    8.6952  -21.7552    0.0000 O   0  0
    7.2744  -19.2753    0.0000 C   0  0
    7.2774  -18.4503    0.0000 O   0  0
    6.5644  -18.0353    0.0000 C   0  0
    6.5673  -17.2103    0.0000 C   0  0
    5.8484  -18.4452    0.0000 O   0  0
    6.5545  -20.5106    0.0000 C   0  0
    5.8385  -20.9206    0.0000 C   0  0
    6.5574  -19.6856    0.0000 O   0  0
    7.9794  -22.1654    0.0000 C   0  0
    7.9768  -22.9904    0.0000 C   0  0
    7.2662  -21.7507    0.0000 O   0  0
   10.1286  -21.7581    0.0000 C   0  0
   10.8424  -22.1719    0.0000 C   0  0
    9.4134  -22.1694    0.0000 O   0  0
  7 10  2  0
  2  3  1  0
 11 12  1  0
  5  6  2  0
  6  1  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1  2  2  0
 25 26  1  6
  4  7  1  0
 23 27  1  6
 12 13  2  0
 24 28  1  1
 13 14  1  0
 22 29  1  1
 14 15  2  0
 29 30  1  0
 15 11  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 14 16  1  0
 31 33  2  0
  7  8  1  0
 27 34  1  0
 16 17  1  0
 34 35  1  0
 34 36  2  0
 17 18  1  0
 28 37  1  0
 18  1  1  0
 37 38  1  0
  7  9  2  0
 37 39  2  0
 18 19  2  0
 26 40  1  0
  4  5  1  0
 40 41  1  0
 20 21  1  0
 40 42  2  0
 20 11  1  1
M  END

><pIC50 value against TTDS00306>
6.92445303860747

><pIC50 value against TTDR01224>
5.63827216398241

$$$$

          11280715472D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    8.4625   -3.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1750   -7.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -9.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -7.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1792   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -6.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -9.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -9.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -10.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 19 18  1  0     0  0
  3  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
6.95078197732982

$$$$

  SciTegic07061118172D

 16 15  0  0  0  0            999 V2000
   13.6552  -18.7848    0.0000 C   0  0
   13.6540  -19.6121    0.0000 C   0  0
   14.3688  -20.0250    0.0000 C   0  0
   15.0853  -19.6116    0.0000 C   0  0
   15.0824  -18.7811    0.0000 C   0  0
   14.3670  -18.3720    0.0000 C   0  0
   14.3646  -17.5470    0.0000 C   0  0
   15.0778  -17.1324    0.0000 O   0  5
   13.6489  -17.1366    0.0000 O   0  0
   14.3686  -20.8500    0.0000 S   0  0
   15.1899  -20.8473    0.0000 O   0  0
   14.7733  -21.5598    0.0000 O   0  0
   13.6542  -21.2625    0.0000 N   0  0
   12.9397  -20.8500    0.0000 Cl  0  0
   13.6542  -22.0875    0.0000 Cl  0  0
   16.0208  -17.6417    0.0000 Na  0  3
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
 10 11  2  0
 10 12  2  0
  5  6  2  0
 13 10  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 13 15  1  0
  6  7  1  0
M  CHG  2   8  -1  16   1
M  END

><pIC50 value against TTDS00306>
5.70774392864352

><pIC50 value against TTDR01224>
5.41116827440579

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.8250   -1.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1125   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -4.2167    0.0000 I   0  0  0  0  0  0           0  0  0
    5.8292   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -6.2792    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
6.21467016498923

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
    2.7917    1.9708    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7917   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250   -1.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    2.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -0.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
  4 13  1  1     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21 19  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR01224>
6.39254497678533

$$$$

          11280715292D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
    0.4167   -6.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8792   -7.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1458   -7.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6000   -6.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -7.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -7.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1708   -6.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5417   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4917   -7.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9917   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -6.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -6.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -7.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -6.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5292   -6.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4667   -7.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2583   -7.7667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0708   -6.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5542   -6.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3125   -7.7417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4958   -6.1917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6958   -7.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167   -7.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -7.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0958   -6.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7875   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9792   -6.9292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2375   -6.7042    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0375   -6.2375    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6083   -5.9667    0.0000 F   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 10  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17  9  2  0     0  0
 18  9  2  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  1  1  0     0  0
 22  1  1  0     0  0
 23  3  1  0     0  0
 24  3  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  4  1  0     0  0
 28  4  1  0     0  0
 29  9  1  0     0  0
 30 13  2  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  7  1  0     0  0
 34  7  1  0     0  0
 35 14  1  0     0  0
 36 14  1  0     0  0
 37 14  1  0     0  0
 12  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    7.5917    1.2333    0.0000 N   0  3  0  0  0  0           0  0  0
   11.1500   -0.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9792   -2.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5875    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.8417    0.0000 O   0  5  0  0  0  0           0  0  0
   11.5875    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7167   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8625   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  8  1  0     0  0
  7 19  1  0     0  0
  8  4  2  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 10  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 18  1  0     0  0
 27 18  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
  9  6  2  0     0  0
 20  7  2  0     0  0
 28 30  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.5000   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5292   -4.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2250   -5.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -5.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9667   -6.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2542   -2.6875    0.0000 I   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 13  1  0     0  0
  7  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.63827216398241

><pIC50 value against TTDR01224>
5.59176003468815

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
   10.3000  -12.9042    0.0000 N   0  3  0  0  0  0           0  0  0
    8.4042  -16.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3042  -13.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.7375  -15.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1542  -14.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7500  -13.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5792  -12.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3000  -13.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1500  -15.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167  -12.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292  -16.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9917  -14.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042  -14.6750    0.0000 O   0  5  0  0  0  0           0  0  0
    8.4042  -17.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042  -15.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042  -12.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7250  -16.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8667  -12.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792  -14.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667  -16.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9792  -15.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4542  -12.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8667  -13.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375  -17.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417  -15.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917  -16.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4000  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667  -17.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750  -15.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167  -14.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750  -11.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417  -14.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12 27  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20 10  1  0     0  0
 21  7  1  0     0  0
 22  8  2  0     0  0
 23  2  1  0     0  0
 24 10  2  0     0  0
 25  9  2  0     0  0
 26 21  2  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 20  1  0     0  0
 30 13  2  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33  8  1  0     0  0
 34  7  1  0     0  0
 35 26  1  0     0  0
 22 26  1  0     0  0
 24 30  1  0     0  0
 28 12  1  0     0  0
M  CHG  2   1   1  14  -1
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
7.2839966563652

$$$$

  Mrv0541 04051115152D          

 13 13  0  0  0  0            999 V2000
    0.1547    1.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -1.7769    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8692   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.1894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  2  0  0  0  0
  8  1  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END

><pIC50 value against TTDS00306>
9.69897000433602

><pIC50 value against TTDR01224>
9.69897000433602

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    1.1153    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    3.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    3.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    3.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -3.1735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  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  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.01772876696043

><pIC50 value against TTDR01224>
5.29413628771608

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.7917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7208    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542    0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -3.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7417   -2.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3917   -3.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667   -4.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7292   -4.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.7792    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 10  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10 22  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 25  1  0     0  0
 22 26  2  0     0  0
 23  9  1  0     0  0
 24 23  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
  7  8  2  0     0  0
 10 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.10237290870956

$$$$

          11280715312D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -7.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 18  1  0     0  0
  9  2  1  0     0  0
 10 15  2  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15 23  1  0     0  0
 16 20  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  4  1  0     0  0
 20 17  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 17  2  0     0  0
 22 18  2  0     0  0
 16 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.22914798835786

$$$$

          11280715302D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
    4.7875   -4.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2292   -3.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -4.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2000   -3.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1667   -4.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3042   -3.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6917   -4.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8125   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8042   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2917   -3.8875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1417   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -3.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8667   -4.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4625   -4.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1542   -3.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6292   -3.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8375   -4.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1167   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2750   -4.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8042   -4.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917   -3.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0917   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2750   -4.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7750   -5.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5542   -3.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2625   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6292   -3.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9542   -3.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -2.9792    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 12  1  0     0  0
 10  9  1  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14 19  1  0     0  0
 15 38  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  7  2  0     0  0
 19 34  2  0     0  0
 20 10  2  0     0  0
 21 10  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  2  1  0     0  0
 25  2  1  0     0  0
 26  3  1  0     0  0
 27  3  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30  5  1  0     0  0
 31  5  1  0     0  0
 32  6  1  0     0  0
 33  6  1  0     0  0
 34 16  1  0     0  0
 35 10  1  0     0  0
 36  8  1  0     0  0
 37  8  1  0     0  0
 38 42  2  0     0  0
 39 13  1  0     0  0
 40 13  1  0     0  0
 41 13  1  0     0  0
 42 34  1  0     0  0
 14 15  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.55284196865778

$$$$

          11280715312D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    3.4792   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4792   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -5.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -6.5750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4750   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 13 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.73282827159699

><pIC50 value against TTDR01224>
5.30102999566398

$$$$

          11280714532D 1   1.00000     0.00000     0

 46 47  0     0  0            999 V2000
    8.7042   -2.1667    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0333   -2.7667    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6667   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1500   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3125   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0375   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -3.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4125   -3.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7250   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10 24  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 28  1  0     0  0
 16 27  1  0     0  0
 17  1  1  0     0  0
 18  2  1  0     0  0
 19 37  1  0     0  0
 20 23  1  0     0  0
 21  9  2  0     0  0
 22 10  2  0     0  0
 23  9  1  0     0  0
 24 19  1  0     0  0
 25 16  2  0     0  0
 26 15  2  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 16  1  0     0  0
 30 15  1  0     0  0
 31  3  1  0     0  0
 32  4  1  0     0  0
 33  6  1  0     0  0
 34  5  1  0     0  0
 35 40  1  0     0  0
 36 41  1  0     0  0
 37 39  1  0     0  0
 38 20  1  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 41 42  1  0     0  0
 42 35  1  0     0  0
 43 32  2  0     0  0
 44 46  1  0     0  0
 45 43  1  0     0  0
 46 33  2  0     0  0
 45 34  2  0     0  0
 31 44  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.79588001734407

><pIC50 value against TTDR01224>
5.2518119729938

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 40  0     0  0            999 V2000
    1.5500  -10.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -9.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625  -11.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -8.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6375  -12.7042    0.0000 N   0  3  0  0  0  0           0  0  0
    2.2417  -11.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9292   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292  -10.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -9.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250  -13.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292  -11.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500  -11.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542  -12.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042  -11.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -13.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042  -12.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250  -11.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542  -11.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542  -10.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -8.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -8.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750  -11.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -7.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667  -13.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000  -11.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417  -11.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6417   -9.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3292  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375  -11.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875  -11.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875  -10.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -10.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15 17  2  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23  7  1  0     0  0
 24  7  2  0     0  0
 25  7  2  0     0  0
 26  7  2  0     0  0
 27  3  1  0     0  0
 28  4  1  0     0  0
 29 14  2  0     0  0
 30 15  1  0     0  0
 31  9  1  0     0  0
 32  8  1  0     0  0
 33 11  1  0     0  0
 34 12  1  0     0  0
 35 30  1  0     0  0
 36 30  2  0     0  0
 37 36  1  0     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
  9  8  1  0     0  0
 18 15  1  0     0  0
 37 39  2  0     0  0
M  CHG  2   5   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.42021640338319

$$$$

          11280715312D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -7.0542    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  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 12 14  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
6.90308998699194

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.1542  -17.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375  -16.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3375  -16.1542    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1542  -18.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4625  -16.9250    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7667  -17.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500  -15.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375  -16.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667  -18.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333  -16.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -16.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333  -16.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250  -17.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042  -16.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    1.7125  -16.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000  -17.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167  -16.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792  -15.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792  -18.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000  -18.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083  -16.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750  -14.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292  -18.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000  -18.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 20  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16  7  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20 24  1  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  5  2  0     0  0
 24 16  1  0     0  0
 25  2  1  0     0  0
 26 13  2  0     0  0
 27 11  1  0     0  0
 28 10  2  0     0  0
 29 28  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 37  1  0     0  0
 10  7  1  0     0  0
 29 24  2  0     0  0
 15 11  1  0     0  0
 36 38  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280715492D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   -2.4672  -12.5848    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4685  -13.4124    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7556  -13.8253    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0363  -13.4119    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0394  -12.5809    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7576  -12.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7614  -11.3472    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7690  -10.5180    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9365  -11.3415    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.5863  -11.3572    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1146  -11.3383    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9410  -10.5165    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9291  -12.1663    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1820  -12.1730    0.0000 Br  0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  7 10  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
  9 13  2  0     0  0
  1  2  2  0     0  0
  1 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95078197732982

><pIC50 value against TTDR01224>
5.2839966563652

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    7.4542   -4.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4625   -0.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1667   -2.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4500   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9292   -1.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6917   -2.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -0.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1625   -3.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7000   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -4.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417    0.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7000   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -3.1750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1625   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.7292    0.0000 H   0  0  0  0  0  0           0  0  0
    4.4500   -2.7417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1625   -4.0542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7 23  1  1     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 31  1  0     0  0
 19  1  1  0     0  0
 20 15  1  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 26  1  0     0  0
 24 10  2  0     0  0
 25 10  1  0     0  0
 26 27  1  0     0  0
 27 18  1  0     0  0
  2 28  1  1     0  0
 29 13  1  0     0  0
 30 29  1  0     0  0
 31 37  1  0     0  0
  3 32  1  1     0  0
 33 25  2  0     0  0
 34 24  1  0     0  0
 35 33  1  0     0  0
 30 36  1  6     0  0
 37 38  1  0     0  0
 38 35  1  0     0  0
 23 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  8 42  1  1     0  0
 34 35  2  0     0  0
 12  4  1  0     0  0
  5  6  1  0     0  0
 20  8  1  0     0  0
 30 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09151498112135

><pIC50 value against TTDR01224>
6.20411998265593

$$$$

          11280715052D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5250   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5250   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -4.0500    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  2  0     0  0
  5  6  1  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9 12  2  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 11  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
    9.8719  -11.4724    0.0000 C   0  0
    9.8708  -12.2993    0.0000 C   0  0
   10.5852  -12.7119    0.0000 C   0  0
   11.3012  -12.2988    0.0000 C   0  0
   11.2984  -11.4688    0.0000 C   0  0
   10.5834  -11.0599    0.0000 C   0  0
   10.5809  -10.2354    0.0000 C   0  0
   11.2938   -9.8209    0.0000 O   0  5
    9.8656   -9.8252    0.0000 O   0  0
    9.1564  -12.7109    0.0000 N   0  0
   12.1429  -10.0483    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  2 10  1  0
  4  5  1  0
M  CHG  2   8  -1  11   1
M  END

><pIC50 value against TTDS00306>
5.06398920428479

><pIC50 value against TTDR01224>
5.05601112492623

$$$$

          11280715492D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   -3.2895    0.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2908   -0.2865    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5784   -0.6990    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8597   -0.2860    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8628    0.5443    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5804    0.9528    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5842    1.7771    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5918    2.6055    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7600    1.7828    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4085    1.7671    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9388    1.7859    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7645    2.6070    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7526    0.9586    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  7 10  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.80687540164554

><pIC50 value against TTDR01224>
6.44733178388781

$$$$

  CDK    9/16/09,10:8

 50 54  0  0  0  0  0  0  0  0999 V2000
   15.1333  -12.9875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026  -12.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5458  -11.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7208  -11.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4640  -12.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6798  -12.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5869  -12.7611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3792  -12.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3532  -13.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8261  -11.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0659  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2816  -12.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2362  -11.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6134  -11.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467  -12.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2028  -13.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0278  -13.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197  -13.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8981  -13.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4144  -14.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7511  -15.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763  -15.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563  -14.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628  -12.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912  -11.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070  -11.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938  -11.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700  -12.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539  -12.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102  -11.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3231  -10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941  -10.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0368  -11.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7492  -10.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   -9.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0254   -9.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3159   -9.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156  -16.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7366  -16.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0759  -16.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8969  -17.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944  -17.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363  -17.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784  -16.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735  -17.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9338  -18.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0572  -17.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8792  -17.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0182  -18.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995  -17.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  3  4  1  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  1  0  0  0  0 
 40 41  1  0  0  0  0 
  7 10  2  0  0  0  0 
 40 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 41 43  1  0  0  0  0 
  5  1  1  0  0  0  0 
 41 44  2  0  0  0  0 
 21 22  1  0  0  0  0 
 42 45  2  0  0  0  0 
  6 11  1  0  0  0  0 
 42 46  1  0  0  0  0 
 22 23  2  0  0  0  0 
 43 47  1  0  0  0  0 
 23 18  1  0  0  0  0 
 47 48  1  0  0  0  0 
 16 18  1  0  0  0  0 
 47 49  1  0  0  0  0 
 47 50  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 34  0     0  0            999 V2000
    1.3667   -9.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792  -10.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0542   -7.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0625  -10.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542  -11.7167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7500   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417  -12.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667  -10.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667  -11.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667  -12.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -9.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750  -10.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0083  -10.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292  -11.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875  -12.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -10.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4667   -8.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1500  -12.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 15  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  3  2  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  7  2  0     0  0
 24  4  1  0     0  0
 25  3  1  0     0  0
 26 11  1  0     0  0
 27 12  2  0     0  0
 28 14  2  0     0  0
 29 26  2  0     0  0
 30  9  1  0     0  0
 31  8  1  0     0  0
 32 11  1  0     0  0
 33 12  1  0     0  0
 34 29  1  0     0  0
  9  8  1  0     0  0
 27 29  1  0     0  0
M  CHG  2   6   1  20  -1
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280714542D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    8.7917   -1.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3125   -4.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9542   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4750   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1917   -3.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    8.0542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -1.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9542   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2542   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4250   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5500   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3250   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -0.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7292   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -0.6667    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
   -0.3333   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1875   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.4667   -3.5292    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1792   -4.8417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5 15  1  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13 12  1  0     0  0
 14 16  2  0     0  0
 15 33  1  1     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20  8  1  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24  1  2  0     0  0
 25  2  2  0     0  0
 26  2  2  0     0  0
 27  1  2  0     0  0
 28  1  1  0     0  0
 29  2  1  0     0  0
 30 22  1  0     0  0
 31 17  1  0     0  0
 32 23  2  0     0  0
 33 34  1  0     0  0
 34 37  1  0     0  0
 35 14  1  0     0  0
 12 36  1  6     0  0
 37 23  1  0     0  0
  5 38  1  1     0  0
 39 20  1  0     0  0
 40 39  1  0     0  0
  8 41  1  1     0  0
 40 42  1  6     0  0
 33 43  1  6     0  0
  6 44  1  6     0  0
  7 45  1  6     0  0
 17 46  1  1     0  0
 14  4  1  0     0  0
 19  7  1  0     0  0
  6 11  1  0     0  0
 30 17  1  0     0  0
 40 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
6.64781748188864

$$$$

  SciTegic01181116592D

 37 41  0  0  0  0            999 V2000
    5.9444   -8.8416    0.0000 C   0  0
    5.9432   -9.6690    0.0000 C   0  0
    6.6581  -10.0819    0.0000 C   0  0
    7.3745   -9.6685    0.0000 C   0  0
    7.3716   -8.8380    0.0000 C   0  0
    6.6563   -8.4289    0.0000 C   0  0
    6.6543   -7.6039    0.0000 N   0  0
    7.3203   -7.1170    0.0000 C   0  0
    7.0634   -6.3331    0.0000 C   0  0
    6.2379   -6.3356    0.0000 C   0  0
    5.9855   -7.1210    0.0000 C   0  0
    8.1057   -7.3696    0.0000 C   0  0
    7.4705   -5.6155    0.0000 C   0  0
    8.2955   -5.6093    0.0000 N   0  0
    7.0527   -4.9042    0.0000 O   0  0
    6.6579  -10.9069    0.0000 S   0  0
    7.3722  -11.3195    0.0000 N   0  0
    5.8542  -11.1167    0.0000 O   0  0
    6.4375  -11.7000    0.0000 O   0  0
    5.2759   -7.5400    0.0000 C   0  0
    4.5586   -7.1302    0.0000 C   0  0
    3.8472   -7.5463    0.0000 C   0  0
    3.8517   -8.3722    0.0000 C   0  0
    4.5737   -8.7801    0.0000 C   0  0
    5.2822   -8.3616    0.0000 C   0  0
    8.7103   -6.3276    0.0000 C   0  0
    9.5317   -6.3234    0.0000 C   0  0
    9.9427   -5.6077    0.0000 N   0  0
    9.5260   -4.8945    0.0000 C   0  0
    8.6984   -4.8971    0.0000 C   0  0
   10.7676   -5.6046    0.0000 C   0  0
    3.1426   -8.7911    0.0000 C   0  0
    2.4248   -8.3822    0.0000 C   0  0
    1.7139   -8.7993    0.0000 C   0  0
    1.7196   -9.6252    0.0000 C   0  0
    2.4421  -10.0322    0.0000 C   0  0
    3.1501   -9.6127    0.0000 C   0  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 11 20  1  0
 14 26  1  0
  8 12  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
 14 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  2  2  0
 28 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  2  0
  3 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
  4  5  1  0
 36 37  2  0
 37 32  1  0
 23 32  1  0
M  END

><pIC50 value against TTDS00306>
6.26921772433361

><pIC50 value against TTDR01224>
5.14966014541652

$$$$

  SciTegic01161211262D

 42 44  0  0  0  0            999 V2000
   14.2640   -9.4406    0.0000 C   0  0
   14.6789  -10.1550    0.0000 C   0  0
   15.5032  -10.1518    0.0000 C   0  0
   15.9134   -9.4350    0.0000 C   0  0
   15.4934   -8.7200    0.0000 C   0  0
   14.6705   -8.7267    0.0000 C   0  0
   16.7384   -9.4303    0.0000 S   0  0
   17.1549  -10.1425    0.0000 N   0  0
   17.4523   -9.0120    0.0000 O   0  0
   16.7401   -8.5989    0.0000 O   0  0
   10.8192  -11.7958    0.0000 N   0  0
   11.5360  -12.1976    0.0000 N   0  0
   12.1450  -11.6410    0.0000 N   0  0
   11.8037  -10.8898    0.0000 C   0  0
   10.9840  -10.9823    0.0000 C   0  0
   12.2083  -10.1708    0.0000 C   0  0
   13.0333  -10.1617    0.0000 N   0  0
   13.4379   -9.4428    0.0000 C   0  0
   13.0175   -8.7329    0.0000 O   0  0
   10.1032  -12.2048    0.0000 C   0  0  2  0  0  0
    9.3872  -11.7853    0.0000 O   0  0
    8.6750  -12.1945    0.0000 C   0  0  1  0  0  0
    8.6709  -13.0198    0.0000 C   0  0  2  0  0  0
    9.3853  -13.4344    0.0000 C   0  0  1  0  0  0
   10.1038  -13.0235    0.0000 C   0  0  1  0  0  0
   10.8175  -13.4373    0.0000 O   0  0
    7.9550  -13.4298    0.0000 O   0  0
    9.3827  -14.2594    0.0000 O   0  0
    7.9619  -11.7795    0.0000 C   0  0
    7.9649  -10.9545    0.0000 O   0  0
    7.2519  -10.5394    0.0000 C   0  0
    7.2548   -9.7145    0.0000 C   0  0
    6.5359  -10.9494    0.0000 O   0  0
    7.2420  -13.0148    0.0000 C   0  0
    6.5260  -13.4247    0.0000 C   0  0
    7.2449  -12.1898    0.0000 O   0  0
    8.6669  -14.6696    0.0000 C   0  0
    8.6643  -15.4946    0.0000 C   0  0
    7.9537  -14.2548    0.0000 O   0  0
   10.8161  -14.2623    0.0000 C   0  0
   11.5299  -14.6760    0.0000 C   0  0
   10.1009  -14.6735    0.0000 O   0  0
  7 10  2  0
  2  3  1  0
 11 12  1  0
  5  6  2  0
  6  1  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1  2  2  0
 25 26  1  6
  4  7  1  0
 23 27  1  6
 12 13  2  0
 24 28  1  1
 13 14  1  0
 22 29  1  1
 14 15  2  0
 29 30  1  0
 15 11  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 14 16  1  0
 31 33  2  0
  7  8  1  0
 27 34  1  0
 16 17  1  0
 34 35  1  0
 34 36  2  0
 17 18  1  0
 28 37  1  0
 18  1  1  0
 37 38  1  0
  7  9  2  0
 37 39  2  0
 18 19  2  0
 26 40  1  0
  4  5  1  0
 40 41  1  0
 20 21  1  0
 40 42  2  0
 20 11  1  1
M  END

><pIC50 value against TTDS00306>
6.41566877563247

><pIC50 value against TTDR01224>
5.2518119729938

$$$$

  CDK    9/16/09,10:6

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7151   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -2.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070   -3.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2927   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299   -1.0560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8607   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5221   -1.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1979   -1.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511   -0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3614    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1888    0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5947    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1787    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836    2.5860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922    3.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3029    2.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8634    2.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  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 14  2  0  0  0  0 
  6  7  1  1  0  0  0 
 17 19  1  0  0  0  0 
  6  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  1  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  9  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 13 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 25 28  2  0  0  0  0 
  1 13  1  1  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.20760831050175

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

          11280715232D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.0625   -2.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0542   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -7.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.4875    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  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 16  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.19382002601611

><pIC50 value against TTDR01224>
5.76955107862173

$$$$

  CDK    9/16/09,9:59

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.7695   -4.4891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -4.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -3.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068   -4.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -4.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070   -5.0596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893   -5.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133   -4.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042   -5.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -4.5105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -5.0439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -3.4743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  5  2  0  0  0  0 
  8  9  1  0  0  0  0 
  5  1  1  0  0  0  0 
  8 10  2  0  0  0  0 
  2  3  2  0  0  0  0 
  8 11  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
  6 13  1  0  0  0  0 
  2  7  1  0  0  0  0 
  6 14  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.96657624451305

><pIC50 value against TTDR01224>
5.16367588429325

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.9000    0.2333    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9042   -5.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4750   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4917   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -5.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8917    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -6.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 14  2  0     0  0
  4 16  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14 25  1  0     0  0
 15 20  2  0     0  0
 16 21  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 23 24  2  0     0  0
  4 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

          11280714542D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    8.3667   -2.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0875   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7917   -4.1667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5875   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5542   -3.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3167   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8542   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -5.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5625   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1500   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -5.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7875   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -4.6042    0.0000 H   0  0  0  0  0  0           0  0  0
    3.0750   -4.6167    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7875   -5.9292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8 25  1  1     0  0
  9  4  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 14 16  1  0     0  0
 15  3  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19  1  2  0     0  0
 20  1  2  0     0  0
 21  1  1  0     0  0
 22 17  1  0     0  0
 23 10  1  0     0  0
 24 18  2  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 18  1  0     0  0
  2 28  1  1     0  0
 29 15  1  0     0  0
 30 29  1  0     0  0
  3 31  1  1     0  0
 32  4  1  0     0  0
 30 33  1  6     0  0
 34  9  1  0     0  0
 25 35  1  6     0  0
 36 32  2  0     0  0
 37 36  1  0     0  0
  6 38  1  6     0  0
  5 39  1  6     0  0
 10 40  1  1     0  0
 37 34  2  0     0  0
 14  5  1  0     0  0
  6  7  1  0     0  0
 22 10  1  0     0  0
 30 23  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.56863623584101

><pIC50 value against TTDR01224>
5.03621217265444

$$$$

          11280714532D 1   1.00000     0.00000     0

 58 59  0     0  0            999 V2000
   10.9167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4000   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -1.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1292   -1.6292    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9042   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1542   -3.4875    0.0000 S   0  0  3  0  0  0           0  0  0
   10.3792   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5750   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5292   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2375   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4875   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4042   -3.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1125   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7750   -2.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6042   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9167   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -2.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.8250   -3.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2292   -3.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2375   -4.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0625   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3 12  2  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  4  2  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  2  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 44  1  0     0  0
 20 17  1  0     0  0
 21  7  2  0     0  0
 22  5  2  0     0  0
 23  5  2  0     0  0
 24  6  2  0     0  0
 25  6  2  0     0  0
 26  7  2  0     0  0
 27  8  2  0     0  0
 28  8  2  0     0  0
 29 47  1  0     0  0
 30 48  1  0     0  0
 31  5  1  0     0  0
 32  7  1  0     0  0
 33  6  1  0     0  0
 34  8  1  0     0  0
 35 53  1  0     0  0
 36 43  1  0     0  0
 37 20  2  0     0  0
 38 19  2  0     0  0
 39 14  1  0     0  0
 40 11  1  0     0  0
 41 13  1  0     0  0
 42 12  1  0     0  0
 43 20  1  0     0  0
 44 35  1  0     0  0
 45 29  2  0     0  0
 46 30  2  0     0  0
 47 36  1  0     0  0
 48 35  1  0     0  0
 49 29  1  0     0  0
 50 30  1  0     0  0
 51 56  1  0     0  0
 52 57  1  0     0  0
 53 55  1  0     0  0
 54 36  1  0     0  0
 55 52  1  0     0  0
 56 54  1  0     0  0
 57 58  1  0     0  0
 58 51  1  0     0  0
 14 11  1  0     0  0
  3 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.30980391997149

$$$$

  SciTegic01161211262D

 58 60  0  0  0  0            999 V2000
    3.6048  -10.2342    0.0000 C   0  0
    3.6036   -9.4068    0.0000 C   0  0
    4.3185   -8.9939    0.0000 C   0  0
    5.0349   -9.4073    0.0000 C   0  0
    5.0320  -10.2378    0.0000 C   0  0
    4.3167  -10.6469    0.0000 C   0  0
    2.8902  -10.6465    0.0000 C   0  0
    5.7500   -8.9959    0.0000 S   0  0
    6.4638   -9.4095    0.0000 N   0  0
    5.3312   -8.2841    0.0000 O   0  0
    6.1562   -8.2841    0.0000 O   0  0
    2.1759  -10.2338    0.0000 C   0  0
    1.4613  -10.6461    0.0000 N   0  0
    0.7467  -10.2338    0.0000 S   0  0
    0.0324  -10.6465    0.0000 C   0  0  2  0  0  0
   -0.6836  -10.2270    0.0000 O   0  0
   -1.3959  -10.6362    0.0000 C   0  0  1  0  0  0
   -1.3999  -11.4615    0.0000 C   0  0  2  0  0  0
   -0.6855  -11.8760    0.0000 C   0  0  1  0  0  0
    0.0329  -11.4652    0.0000 C   0  0  1  0  0  0
    0.7467  -11.8789    0.0000 O   0  0
   -2.1159  -11.8715    0.0000 O   0  0
   -0.6881  -12.7010    0.0000 O   0  0
   -2.1089  -10.2211    0.0000 C   0  0
   -1.4039  -13.1113    0.0000 C   0  0
   -1.4065  -13.9363    0.0000 C   0  0
   -2.1171  -12.6965    0.0000 O   0  0
    0.7453  -12.7039    0.0000 C   0  0
    1.4590  -13.1177    0.0000 C   0  0
    0.0301  -13.1152    0.0000 O   0  0
   -2.1060   -9.3961    0.0000 O   0  0
   -1.3900   -8.9862    0.0000 C   0  0
   -1.3871   -8.1612    0.0000 C   0  0
   -0.6770   -9.4012    0.0000 O   0  0
   -2.8305  -11.4596    0.0000 C   0  0  1  0  0  0
   -2.8236  -10.6298    0.0000 O   0  0
   -3.5332  -10.2161    0.0000 C   0  0  1  0  0  0
   -4.2508  -10.6237    0.0000 C   0  0  2  0  0  0
   -4.2543  -11.4497    0.0000 C   0  0  1  0  0  0
   -3.5401  -11.8680    0.0000 C   0  0  1  0  0  0
   -3.5433  -12.6930    0.0000 O   0  0
   -4.9630  -10.2073    0.0000 O   0  0
   -4.9709  -11.8585    0.0000 O   0  0
   -3.5286   -9.3911    0.0000 C   0  0
   -4.9583   -9.3823    0.0000 C   0  0
   -5.6705   -8.9658    0.0000 C   0  0
   -4.2416   -8.9738    0.0000 O   0  0
   -5.6832  -11.4422    0.0000 C   0  0
   -6.4002  -11.8510    0.0000 C   0  0
   -5.6789  -10.6172    0.0000 O   0  0
   -4.2593  -13.1028    0.0000 C   0  0
   -4.2624  -13.9278    0.0000 C   0  0
   -4.9722  -12.6876    0.0000 O   0  0
   -2.8100   -8.9767    0.0000 O   0  0
   -2.8393   -8.1522    0.0000 C   0  0
   -3.5679   -7.7654    0.0000 C   0  0
   -2.1399   -7.7146    0.0000 O   0  0
   -2.1208  -11.0417    0.0000 H   0  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 24 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 35 22  1  0
 35 36  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  6
 19 20  1  0
 38 42  1  6
  8 10  2  0
 39 43  1  1
 20 21  1  6
 37 44  1  1
  2  3  1  0
 42 45  1  0
 18 22  1  6
 45 46  1  0
  8 11  2  0
 45 47  2  0
 19 23  1  1
 43 48  1  0
  5  6  2  0
 48 49  1  0
 17 24  1  1
 48 50  2  0
  7 12  1  0
 41 51  1  0
 23 25  1  0
 51 52  1  0
  6  1  1  0
 51 53  2  0
 25 26  1  0
 44 54  1  0
 12 13  1  0
 54 55  1  0
 25 27  2  0
 55 56  1  0
  1  2  2  0
 55 57  2  0
 21 28  1  0
 35 58  1  1
M  END

><pIC50 value against TTDS00306>
7.82102305270683

><pIC50 value against TTDR01224>
5.17069622716898

$$$$

          11280715332D 1   1.00000     0.00000     0

 16 15  0     0  0            999 V2000
    4.4292   -0.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2167   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9 13  1  0     0  0
 10 15  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14  7  1  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.32790214206428

><pIC50 value against TTDR01224>
6.36653154442041

$$$$

          11280715382D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    3.4250    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.1750    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
  7 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280715162D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    9.6792  -10.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -9.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7167  -13.9875    0.0000 N   0  3  0  0  0  0           0  0  0
    9.8542  -11.1000    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1500  -11.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792  -10.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5417  -10.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1500  -12.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0000  -13.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -14.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417  -12.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417  -13.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292  -10.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -9.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7375   -8.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917  -13.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -15.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292  -12.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917  -14.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -12.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  7  2  0     0  0
 19  7  2  0     0  0
 20  2  1  0     0  0
 21 10  1  0     0  0
 22 11  2  0     0  0
 23 12  2  0     0  0
 24 21  2  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
  8  5  2  0     0  0
 22 24  1  0     0  0
M  CHG  2   3   1  16  -1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

  SciTegic01161211232D

  6  3  0  0  0  0            999 V2000
    6.4250   -7.7708    0.0000 C   0  0
    6.0125   -8.4833    0.0000 S   0  5
    6.0125   -7.0500    0.0000 S   0  5
    7.2500   -7.7708    0.0000 S   0  0
    5.0125   -9.2375    0.0000 Na  0  3
    5.0375   -6.4917    0.0000 Na  0  3
  2  1  1  0
  3  1  1  0
  4  1  2  0
M  CHG  4   2  -1   3  -1   5   1   6   1
M  END

><pIC50 value against TTDS00306>
5.05551732784983

><pIC50 value against TTDR01224>
5.06048074738138

$$$$

  CDK    5/12/10,14:52

 20 21  0  0  0  0  0  0  0  0999 V2000
   14.6030    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9864    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2745    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4513    1.0129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6895    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5145    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9317   -0.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9223    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7566   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1419   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9656   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4025   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0097    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1871    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271   -0.5615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7418   -1.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0060   -0.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7892    0.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7045   -1.9077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
  5  1  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  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 
 15 10  1  0  0  0  0 
  2  3  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 11 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
7.11350927482752

$$$$

          11280715472D 1   1.00000     0.00000     0

 55 62  0     0  0            999 V2000
    4.0750   -0.9125    0.0000 Zn  0  0  0  0  0  0           0  0  0
    1.9000   -0.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.5125   -1.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.5625   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    4.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7250   -6.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3875   -0.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9250   -1.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9167   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    3.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0750   -0.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9167    4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667    4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -6.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -6.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0750    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 22  1  0     0  0
  9 23  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 13  1  0     0  0
 21 12  2  0     0  0
 22 39  1  0     0  0
 23 41  1  0     0  0
 24  1  1  0     0  0
 25  1  1  0     0  0
 26  8  2  0     0  0
 27  8  2  0     0  0
 28  9  2  0     0  0
 29  9  2  0     0  0
 30  2  1  0     0  0
 31  3  1  0     0  0
 32 12  1  0     0  0
 33 13  2  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 20  2  0     0  0
 37 21  1  0     0  0
 38 50  1  0     0  0
 39 51  2  0     0  0
 40 52  1  0     0  0
 41 53  2  0     0  0
 42 33  1  0     0  0
 43 32  2  0     0  0
 44 47  1  0     0  0
 45 46  1  0     0  0
 46 30  1  0     0  0
 47 31  1  0     0  0
 48 43  1  0     0  0
 49 42  2  0     0  0
 50 45  2  0     0  0
 51 45  1  0     0  0
 52 44  2  0     0  0
 53 44  1  0     0  0
 54 43  1  0     0  0
 55 42  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 37 48  2  0     0  0
 36 49  1  0     0  0
 40 23  2  0     0  0
 22 38  2  0     0  0
M  CHG  2   2   1   3   1
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
7.29242982390206

$$$$

          11280715052D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.7542    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5667   -0.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1625   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750    0.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -3.7542    0.0000 I   0  0  0  0  0  0           0  0  0
    2.0667   -5.5625    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  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11 12  1  0     0  0
 12 21  2  0     0  0
 13 10  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  2  0     0  0
 21 20  1  0     0  0
 22 18  2  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
  5  8  2  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.76955107862173

><pIC50 value against TTDR01224>
8.2839966563652

$$$$

          11280715042D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 Br  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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
9

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    6.3417   -4.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6250   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.1500    0.0000 I   0  0  0  0  0  0           0  0  0
    6.6375   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -7.2375    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  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 11  2  0     0  0
 19  9  1  0     0  0
 20  4  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
  6  4  1  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.21467016498923

$$$$

          11280715332D 1   1.00000     0.00000     0

 17 16  0     0  0            999 V2000
    4.4292   -0.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2167   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6000   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9 14  1  0     0  0
 10 16  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    3.6417   -2.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -8.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -6.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -9.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.6000    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  2  0     0  0
  5 13  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 19  1  0     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 16  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20  6  1  0     0  0
 21 17  1  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

  SciTegic01091216402D

 64 67  0  0  0  0            999 V2000
   18.4917  -22.7042    0.0000 O   0  0
   18.9083  -23.4208    0.0000 S   0  0
   19.3207  -22.7017    0.0000 O   0  0
   22.3500  -19.3583    0.0000 O   0  0
   23.0667  -19.7708    0.0000 S   0  0
   23.0656  -18.9439    0.0000 O   0  0
   21.8333  -21.9098    0.0000 C   0  0
   22.6565  -21.9109    0.0000 C   0  0
   23.0673  -21.1997    0.0000 C   0  0
   22.6560  -20.4869    0.0000 C   0  0
   21.8297  -20.4897    0.0000 C   0  0
   21.4226  -21.2015    0.0000 C   0  0
   21.4206  -22.6243    0.0000 N   0  0
   20.5957  -22.6198    0.0000 C   0  0
   20.3378  -23.4022    0.0000 C   0  0
   21.0024  -23.8913    0.0000 N   0  0
   21.6720  -23.4094    0.0000 N   0  0
   19.6294  -23.8251    0.0000 C   0  0
   18.2006  -23.8458    0.0000 C   0  0  2  0  0  0
   17.4776  -23.4389    0.0000 O   0  0
   16.7713  -23.8582    0.0000 C   0  0  1  0  0  0
   16.7790  -24.6835    0.0000 C   0  0  2  0  0  0
   17.4992  -25.0878    0.0000 C   0  0  1  0  0  0
   18.2118  -24.6668    0.0000 C   0  0  1  0  0  0
   17.5084  -25.9128    0.0000 O   0  0
   16.0524  -23.4534    0.0000 C   0  0
   18.9311  -25.0708    0.0000 O   0  0
   16.0690  -25.1037    0.0000 O   0  0
   18.9409  -25.8957    0.0000 C   0  0
   19.6602  -26.2997    0.0000 C   0  0
   18.2314  -26.3167    0.0000 O   0  0
   16.7986  -26.3332    0.0000 C   0  0
   16.8077  -27.1581    0.0000 C   0  0
   16.0795  -25.9286    0.0000 O   0  0
   15.3501  -24.6989    0.0000 C   0  0  1  0  0  0
   16.0436  -22.6285    0.0000 O   0  0
   20.1141  -21.9499    0.0000 I   0  0
   23.8924  -19.7705    0.0000 N   0  0
   15.3434  -23.8763    0.0000 O   0  0
   14.6286  -23.4715    0.0000 C   0  0  1  0  0  0
   13.9162  -23.8882    0.0000 C   0  0  2  0  0  0
   13.9231  -24.7141    0.0000 C   0  0  1  0  0  0
   14.6424  -25.1234    0.0000 C   0  0  1  0  0  0
   16.7536  -22.2083    0.0000 C   0  0
   16.7447  -21.3834    0.0000 C   0  0
   17.4724  -22.6131    0.0000 O   0  0
   16.0625  -24.2792    0.0000 H   0  0
   14.6519  -25.9483    0.0000 O   0  0
   13.9422  -26.3690    0.0000 C   0  0
   13.9517  -27.1940    0.0000 C   0  0
   13.2231  -25.9648    0.0000 O   0  0
   13.2116  -25.1318    0.0000 O   0  0
   12.4942  -24.7246    0.0000 C   0  0
   11.7827  -25.1423    0.0000 C   0  0
   12.4881  -23.8996    0.0000 O   0  0
   13.1989  -23.4806    0.0000 O   0  0
   13.1931  -22.6557    0.0000 C   0  0
   12.4758  -22.2481    0.0000 C   0  0
   13.9047  -22.2382    0.0000 O   0  0
   14.6229  -22.6465    0.0000 C   0  0
   15.3345  -22.2291    0.0000 O   0  0
   15.3288  -21.4041    0.0000 C   0  0
   16.0403  -20.9866    0.0000 O   0  0
   14.6114  -20.9966    0.0000 C   0  0
 15 16  1  0
 25 32  1  0
 16 17  2  0
 32 33  1  0
 17 13  1  0
 32 34  2  0
  9 10  2  0
 28 35  1  0
 15 18  1  0
 26 36  1  0
 18  2  1  0
 14 37  1  0
 10  5  1  0
  3  2  2  0
  5 38  1  0
 35 39  1  0
 19  2  1  1
 19 20  1  0
 10 11  1  0
  5  4  2  0
 11 12  2  0
 35 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 12  7  1  0
 36 44  1  0
  6  5  2  0
 44 45  1  0
 19 24  1  0
 44 46  2  0
 20 21  1  0
 35 47  1  1
 21 22  1  0
 43 48  1  6
 22 23  1  0
 48 49  1  0
 23 24  1  0
 49 50  1  0
  7 13  1  0
 49 51  2  0
 23 25  1  1
 42 52  1  1
 13 14  1  0
 52 53  1  0
 21 26  1  1
 53 54  1  0
  7  8  2  0
 53 55  2  0
 24 27  1  6
 41 56  1  6
 56 57  1  0
 22 28  1  6
 57 58  1  0
  8  9  1  0
 57 59  2  0
 27 29  1  0
 40 60  1  1
  2  1  2  0
 60 61  1  0
 29 30  1  0
 61 62  1  0
 14 15  2  0
 62 63  2  0
 29 31  2  0
 62 64  1  0
M  END

><pIC50 value against TTDS00306>
7.30277065724028

><pIC50 value against TTDR01224>
6.99567862621736

$$$$

          11280715452D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
    0.4292   -1.2375    0.0000 As  0  0  0  0  0  0           0  0  0
   -0.2958   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.2375    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
   -0.2833    1.6583    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  1  0     0  0
  6  5  2  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
  9 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30803489723264

><pIC50 value against TTDR01224>
7.49894073778225

$$$$

  CDK    9/16/09,9:49

 25 27  0  0  0  0  0  0  0  0999 V2000
   16.0856  -16.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6792  -17.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0988  -17.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9284  -17.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3325  -16.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9065  -16.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574  -16.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6524  -17.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4326  -17.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4187  -16.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6299  -16.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8544  -17.0117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249  -17.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8572  -17.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8561  -16.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0738  -16.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8336  -16.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4922  -15.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3925  -15.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6282  -14.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9727  -15.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0509  -14.5453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6323  -13.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5944  -15.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5049  -13.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 22 24  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.09151498112135

><pIC50 value against TTDR01224>
7

$$$$

  SciTegic05161214222D

 40 41  0  0  0  0            999 V2000
    2.0842   -5.6706    0.0000 C   0  0
    2.0830   -6.4980    0.0000 C   0  0
    2.7978   -6.9109    0.0000 C   0  0
    3.5143   -6.4975    0.0000 C   0  0
    3.5114   -5.6670    0.0000 C   0  0
    2.7960   -5.2579    0.0000 C   0  0
    4.2294   -6.9089    0.0000 S   0  0
    4.9432   -6.4953    0.0000 N   0  0
    3.8106   -7.6207    0.0000 O   0  0
    4.6356   -7.6207    0.0000 O   0  0
    0.6548   -4.0210    0.0000 N   0  0
   -0.0595   -4.4336    0.0000 C   0  0
   -0.7741   -4.0213    0.0000 N   0  0
   -0.0593   -5.2586    0.0000 S   0  0
   -0.7743   -3.1963    0.0000 C   0  0  2  0  0  0
   -0.0565   -2.7796    0.0000 O   0  0
   -0.0547   -1.9582    0.0000 C   0  0  1  0  0  0
   -0.7675   -1.5420    0.0000 C   0  0  2  0  0  0
   -1.4837   -1.9534    0.0000 C   0  0  1  0  0  0
   -1.4871   -2.7810    0.0000 C   0  0  1  0  0  0
   -2.2033   -3.1906    0.0000 O   0  0
   -2.1968   -1.5386    0.0000 O   0  0
   -0.7645   -0.7170    0.0000 O   0  0
    0.6612   -1.5482    0.0000 C   0  0
    1.3742   -1.9632    0.0000 O   0  0
   -2.9160   -2.7752    0.0000 C   0  0
   -3.6322   -3.1849    0.0000 O   0  0
   -2.9127   -1.9503    0.0000 C   0  0
   -2.1942   -0.7136    0.0000 C   0  0
    1.3713   -2.7882    0.0000 C   0  0
    2.0843   -3.2032    0.0000 O   0  0
    0.6554   -3.1982    0.0000 C   0  0
   -0.0486   -0.3070    0.0000 C   0  0
   -0.0457    0.5180    0.0000 O   0  0
    0.6644   -0.7220    0.0000 C   0  0
   -1.4784   -0.3034    0.0000 O   0  0
   -2.9074   -0.2989    0.0000 C   0  0
    1.3694   -4.4333    0.0000 N   0  0
    1.3696   -5.2583    0.0000 C   0  0
    0.6552   -5.6710    0.0000 O   0  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  6
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 21 26  1  0
  1  2  2  0
 26 27  2  0
 12 14  2  0
 26 28  1  0
  4  7  1  0
 22 29  1  0
 15 13  1  1
 25 30  1  0
 15 16  1  0
 30 31  2  0
  3  4  2  0
 30 32  1  0
  7  8  1  0
 23 33  1  0
 33 34  2  0
  7  9  2  0
 33 35  1  0
  4  5  1  0
 29 36  2  0
 15 20  1  0
 29 37  1  0
 16 17  1  0
 11 38  1  0
 17 18  1  0
 38 39  1  0
 39  1  1  0
 18 19  1  0
 39 40  2  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
5.42365864979421

$$$$

  SciTegic01161211262D

 27 28  0  0  0  0            999 V2000
   20.6603    1.6288    0.0000 C   0  0
   20.6592    0.8016    0.0000 C   0  0
   21.3738    0.3889    0.0000 C   0  0
   22.0901    0.8021    0.0000 C   0  0
   22.0873    1.6324    0.0000 C   0  0
   21.3720    2.0415    0.0000 C   0  0
   19.9460    2.0410    0.0000 C   0  0
   19.2317    1.6285    0.0000 N   0  0
   22.8051    0.3908    0.0000 S   0  0
   23.5187    0.8044    0.0000 N   0  0
   22.3864   -0.3207    0.0000 O   0  0
   23.2112   -0.3207    0.0000 O   0  0
   18.5173    2.0407    0.0000 S   0  0
   17.8032    1.6281    0.0000 C   0  0  2  0  0  0
   17.0873    2.0475    0.0000 O   0  0
   16.3752    1.6384    0.0000 C   0  0  1  0  0  0
   16.3712    0.8133    0.0000 C   0  0  1  0  0  0
   17.0854    0.3989    0.0000 C   0  0  1  0  0  0
   17.8037    0.8096    0.0000 C   0  0  1  0  0  0
   18.5173    0.3960    0.0000 O   0  0
   15.6554    0.4034    0.0000 O   0  0
   17.0828   -0.4259    0.0000 O   0  0
   15.6624    2.0534    0.0000 C   0  0
   18.9247    2.7576    0.0000 O   0  0
   18.0999    2.7576    0.0000 O   0  0
   15.6634    2.8773    0.0000 O   0  0
   14.9446    1.6426    0.0000 O   0  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
  1  7  1  0
  3  4  2  0
  7  8  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 13 24  2  0
  9 12  2  0
 13 25  2  0
  6  1  1  0
  8 13  1  0
 23 26  1  0
 23 27  2  0
M  END

><pIC50 value against TTDS00306>
8.14874165128093

><pIC50 value against TTDR01224>
7.09151498112135

$$$$

  SciTegic01161211252D

  2  0  0  0  0  0            999 V2000
    0.5875   -1.1542    0.0000 I   0  5
   -0.5708   -1.1542    0.0000 Na  0  3
M  CHG  2   1  -1   2   1
M  ISO  1   1 131
M  END

><pIC50 value against TTDS00306>


><pIC50 value against TTDR01224>


$$$$

          11280714462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.2167   -4.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2625   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -7.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -9.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2417   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -7.9292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8292   -8.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3500   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10 19  1  0     0  0
 11 21  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17  3  1  0     0  0
 18  3  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 18  1  0     0  0
 14 16  1  0     0  0
 11 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.20760831050175

$$$$

          11280715122D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    5.6000    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.9208    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9542    1.2250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4750   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042    1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6875    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7458    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0500   -5.3792    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 21  1  0     0  0
 21 26  1  0     0  0
 22 28  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 27  1  0     0  0
 29 20  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.2839966563652

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

  SciTegic01181116592D

 34 37  0  0  0  0            999 V2000
   12.8111   -9.8208    0.0000 C   0  0
   12.8099  -10.6482    0.0000 C   0  0
   13.5247  -11.0610    0.0000 C   0  0
   14.2412  -10.6477    0.0000 C   0  0
   14.2383   -9.8172    0.0000 C   0  0
   13.5229   -9.4080    0.0000 C   0  0
   13.5210   -8.5831    0.0000 N   0  0
   14.1869   -8.0962    0.0000 C   0  0
   13.9301   -7.3122    0.0000 C   0  0
   13.1046   -7.3148    0.0000 C   0  0
   12.8521   -8.1002    0.0000 C   0  0
   14.9723   -8.3488    0.0000 C   0  0
   14.3372   -6.5947    0.0000 C   0  0
   15.1622   -6.5885    0.0000 N   0  0
   13.9194   -5.8833    0.0000 O   0  0
   13.5245  -11.8860    0.0000 S   0  0
   14.2389  -12.2987    0.0000 N   0  0
   12.7208  -12.0958    0.0000 O   0  0
   13.3042  -12.6792    0.0000 O   0  0
   12.1426   -8.5192    0.0000 C   0  0
   11.4253   -8.1093    0.0000 C   0  0
   11.4404   -9.7593    0.0000 C   0  0
   12.1489   -9.3408    0.0000 C   0  0
   15.5693   -5.8709    0.0000 C   0  0
   16.3943   -5.8647    0.0000 C   0  0
   16.8014   -5.1472    0.0000 N   0  0
   17.6264   -5.1410    0.0000 C   0  0
   16.3836   -4.4392    0.0000 C   0  0
   10.7184   -9.3514    0.0000 C   0  0
   10.7177   -8.5278    0.0000 C   0  0
   10.0053   -8.1184    0.0000 C   0  0
    9.2930   -8.5315    0.0000 C   0  0
    9.2977   -9.3582    0.0000 C   0  0
   10.0108   -9.7638    0.0000 C   0  0
 16 17  1  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 30  1  0
 10 11  2  0
 29 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  9 13  1  0
 26 28  1  0
  7  8  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 13 15  2  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
  3 16  1  0
 33 34  1  0
 34 29  2  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
6.1073489661227

$$$$

  SciTegic01161211242D

 30 31  0  0  0  0            999 V2000
    5.5455   -6.6683    0.0000 C   0  0  1  0  0  0
    5.5455   -7.4979    0.0000 C   0  0
    6.2599   -7.9103    0.0000 C   0  0  1  0  0  0
    6.2599   -6.2512    0.0000 S   0  0
    6.9789   -6.6683    0.0000 C   0  0
    6.9788   -7.4988    0.0000 C   0  0
    7.7688   -7.7556    0.0000 C   0  0
    8.2570   -7.0836    0.0000 C   0  0
    7.7688   -6.4118    0.0000 S   0  0
    6.2583   -8.7353    0.0000 N   0  0
    4.8300   -6.2576    0.0000 C   0  0
    9.0820   -7.0836    0.0000 S   0  0
    9.4944   -7.7980    0.0000 N   0  0
    9.7893   -6.6637    0.0000 O   0  0
    8.6619   -6.3658    0.0000 O   0  0
    5.8387   -5.5362    0.0000 O   0  0
    6.6637   -5.5362    0.0000 O   0  0
    6.9720   -9.1491    0.0000 C   0  0
    6.9703   -9.9740    0.0000 C   0  0
    5.5431   -9.1463    0.0000 C   0  0
    5.5415   -9.9713    0.0000 O   0  0
    4.8294   -8.7325    0.0000 O   0  0
    4.8264  -10.3824    0.0000 C   0  0
    4.8247  -11.2073    0.0000 C   0  0
    4.1095  -11.6184    0.0000 C   0  0
    4.1080  -12.4433    0.0000 C   0  0
    3.3927  -12.8545    0.0000 O   0  0
    3.3912  -13.6794    0.0000 N   0  3
    4.1067  -14.0986    0.0000 O   0  0
    2.6779  -14.0959    0.0000 O   0  5
  2  3  1  0
 12 15  2  0
  3  6  1  0
  4 16  2  0
  6  7  1  0
  4 17  2  0
  7  8  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 10 20  1  0
  5  4  1  0
 20 21  1  0
  3 10  1  1
 20 22  2  0
  5  6  2  0
 21 23  1  0
  1 11  1  6
 23 24  1  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  4  1  0
 12 14  2  0
 28 29  2  0
 28 30  1  0
M  CHG  2  28   1  30  -1
M  END

><pIC50 value against TTDS00306>
7.11918640771921

><pIC50 value against TTDR01224>
6.1518108830086

$$$$

          11280715462D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    5.4167   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2417   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -6.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -6.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -9.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6875   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6625   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8292   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3750   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042  -10.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042  -10.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -11.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1375  -11.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  7  1  0     0  0
  4  7  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7 25  1  0     0  0
  8 15  1  0     0  0
  9 16  1  0     0  0
 10  8  2  0     0  0
 11  9  2  0     0  0
 12 26  1  0     0  0
 13 27  1  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16 19  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23 11  1  0     0  0
 24 10  1  0     0  0
 25 33  1  0     0  0
 26 18  2  0     0  0
 27 17  2  0     0  0
 28  1  1  0     0  0
 29 14  2  0     0  0
 30 14  1  0     0  0
 31 10  1  0     0  0
 32 11  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 30  2  0     0  0
 36 29  1  0     0  0
 37 17  1  0     0  0
 38 18  1  0     0  0
 39 37  1  0     0  0
 40 38  1  0     0  0
 41 24  1  0     0  0
 42 23  1  0     0  0
 36 34  2  0     0  0
  2  6  1  0     0  0
 13 23  2  0     0  0
 12 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.22475374025976

><pIC50 value against TTDR01224>
5.3767507096021

$$$$

          11280715122D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.8917   -3.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9375   -5.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7500   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1375   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7042   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -5.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5917   -6.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.7042    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 11  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13  3  2  0     0  0
 14 12  2  0     0  0
 15  4  2  0     0  0
 16  7  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  8  2  0     0  0
 20  5  2  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 11  1  0     0  0
 25 10  2  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 10 12  1  0     0  0
 13  6  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

  SciTegic12011113542D

 29 30  0  0  0  0            999 V2000
   14.7813  -25.9941    0.0000 O   0  0
   14.3593  -26.7031    0.0000 S   0  0
   15.1842  -26.7140    0.0000 O   0  0
   12.2591  -25.4054    0.0000 C   0  0
   12.2292  -26.2302    0.0000 C   0  0
   12.9301  -26.6639    0.0000 C   0  0
   13.6576  -26.2732    0.0000 C   0  0
   13.6800  -25.4442    0.0000 C   0  0
   12.9785  -25.0142    0.0000 C   0  0
   14.3362  -27.5307    0.0000 N   0  0
   11.5398  -24.9762    0.0000 N   0  0
    5.3993  -24.2167    0.0000 C   0  0
    5.8174  -24.9279    0.0000 Si  0  0
    6.2242  -24.2101    0.0000 C   0  0
    9.3820  -26.1923    0.0000 N   0  0
   10.0935  -26.6145    0.0000 C   0  0
   10.8127  -26.2095    0.0000 N   0  0
   10.8216  -25.3823    0.0000 C   0  0
   10.1053  -24.9621    0.0000 N   0  0
    9.3890  -25.3696    0.0000 C   0  0
    8.6776  -24.9517    0.0000 O   0  0
    7.9601  -25.3588    0.0000 C   0  0
    7.2487  -24.9410    0.0000 C   0  0
    6.5312  -25.3481    0.0000 O   0  0
    5.1023  -25.3375    0.0000 C   0  0
    4.3909  -24.9197    0.0000 C   0  0
    5.0962  -26.1624    0.0000 C   0  0
    4.3866  -25.7498    0.0000 C   0  0
   10.0842  -27.4395    0.0000 Cl  0  0
  4  5  2  0
 15 16  2  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  2  0
 20 15  1  0
  2 10  1  0
 20 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 13 12  1  0
 23 24  1  0
 24 13  1  0
 14 13  1  0
 13 25  1  0
 25 26  1  0
  6  7  2  0
 25 27  1  0
  2  1  2  0
 25 28  1  0
  7  8  1  0
 16 29  1  0
 18 11  1  0
M  END

><pIC50 value against TTDS00306>
6.44855000202713

><pIC50 value against TTDR01224>
5.45942028349555

$$$$

          01220811382D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -2.3348    2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3359    1.4643    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6211    1.0515    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9047    1.4648    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9075    2.2953    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6229    2.7045    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1946    2.7105    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5214    2.3007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0507    1.0524    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.7708    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6419    0.3358    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4578    1.7700    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8170    0.3315    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4082   -0.3851    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0582   -0.3765    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8831   -0.3722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2994   -1.0845    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2919    0.3444    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1244   -1.0802    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5832   -0.3894    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 11 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.06048074738138

><pIC50 value against TTDR01224>
5.05012229596313

$$$$

          11280715422D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -1.5875    3.1208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4125    3.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7625    3.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5875    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    3.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3083    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  7  2  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12 21  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15 22  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  4  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 24  1  0     0  0
 23  6  1  0     0  0
 24 13  2  0     0  0
 25 15  1  0     0  0
 12 20  2  0     0  0
 15  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
5.93930215964639

$$$$

  CDK    9/16/09,10:8

 38 42  0  0  0  0  0  0  0  0999 V2000
   14.9708   -0.8125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6401   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3833    0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583    0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3015   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5173   -0.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244   -0.5861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2167   -0.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   -1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6636    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9034   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1191   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0737    0.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403   -1.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653   -1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4138   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0003   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8287    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3914   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7316    1.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5867    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5839    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8629    2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1534    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7531   -3.9166    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.88605664769316

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 28  0     0  0            999 V2000
    9.7042   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792  -10.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1750  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -8.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7417  -13.1667    0.0000 N   0  3  0  0  0  0           0  0  0
    8.9042   -9.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1750  -11.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5667  -10.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4667  -11.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417  -13.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250  -12.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667  -12.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -9.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -8.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7625   -8.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167  -13.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250  -14.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542  -11.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167  -13.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -10.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542  -14.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125  -11.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042  -14.4167    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 13  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 10  1  0     0  0
 14  4  2  0     0  0
 15  4  2  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  8  2  0     0  0
 19  8  2  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24 22  1  0     0  0
 25  9  1  0     0  0
 26 11  1  0     0  0
 27 12  1  0     0  0
 28 24  1  0     0  0
  9  3  1  0     0  0
 21 24  2  0     0  0
M  CHG  2   5   1  16  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.48148606012211

$$$$

  SciTegic01161211222D

 26 28  0  0  0  0            999 V2000
    4.4665   -6.4125    0.0000 N   0  0
    5.2915   -6.4125    0.0000 N   0  0
    5.5483   -5.6284    0.0000 C   0  0
    4.8790   -5.1416    0.0000 S   0  0
    4.2132   -5.6286    0.0000 C   0  0
    3.5049   -5.2057    0.0000 N   0  0
    6.3333   -5.3745    0.0000 S   0  0
    6.9456   -5.9274    0.0000 N   0  0
    5.7457   -4.7833    0.0000 O   0  0
    7.0457   -4.9541    0.0000 O   0  0
    2.7844   -5.6077    0.0000 C   0  0
    2.7723   -6.4326    0.0000 O   0  0
    2.0761   -5.1848    0.0000 C   0  0
    1.3556   -5.5868    0.0000 N   0  0
    0.6515   -5.1623    0.0000 C   0  0
   -0.0668   -5.5608    0.0000 C   0  0
   -0.0831   -6.3860    0.0000 N   0  0
    0.6251   -6.8112    0.0000 C   0  0
    1.3496   -6.4111    0.0000 C   0  0
   -0.8051   -6.7853    0.0000 C   0  0
   -1.5118   -6.3597    0.0000 C   0  0
   -1.4932   -5.5351    0.0000 C   0  0
   -2.1991   -5.1096    0.0000 C   0  0
   -2.9220   -5.5089    0.0000 C   0  0
   -2.9347   -6.3381    0.0000 C   0  0
   -2.2281   -6.7599    0.0000 C   0  0
  7 10  2  0
  5  1  2  0
  6 11  1  0
 14 15  1  0
  1  2  1  0
  5  6  1  0
 11 12  2  0
  3  7  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2  3  2  0
 17 20  1  0
 11 13  1  0
 20 21  1  0
  7  8  1  0
 21 22  2  0
 13 14  1  0
 22 23  1  0
  3  4  1  0
 23 24  2  0
  7  9  2  0
 24 25  1  0
  4  5  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00306>
8.74472749489669

><pIC50 value against TTDR01224>
8.11918640771921

$$$$

          11280715162D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
    1.6917  -12.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1125   -9.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2292  -13.2917    0.0000 N   0  3  0  0  0  0           0  0  0
    2.3917  -11.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -8.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3917  -10.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042  -12.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125  -10.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -13.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292  -12.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125  -11.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125  -12.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625  -13.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500  -12.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125  -13.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500  -13.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -12.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -9.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292  -12.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375  -11.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -9.5875    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -8.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9875  -12.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3125  -14.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625  -12.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125  -10.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9500  -14.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167  -12.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667  -12.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125  -12.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667  -12.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  7  2  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9 12  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15 17  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  6  1  0     0  0
 24  6  2  0     0  0
 25  6  2  0     0  0
 26  6  2  0     0  0
 27  2  1  0     0  0
 28  1  1  0     0  0
 29 14  2  0     0  0
 30 15  1  0     0  0
 31  9  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 30  1  0     0  0
 35 30  2  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 39  1  0     0  0
  5  9  1  0     0  0
 18 15  1  0     0  0
 38 40  2  0     0  0
M  CHG  2   3   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    7.9542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8625   -3.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0167   -3.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8667   -5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7000   -4.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6625   -5.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 21  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22  9  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
  7  8  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -1.6583   -1.6167    0.0000 B   0  0  0  0  0  0           0  0  0
    5.4917   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3958   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958   -0.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9708   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.1167    0.0000 I   0  0  0  0  0  0           0  0  0
   -0.2333   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -1.6042    0.0000 C   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  4  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8 19  2  0     0  0
  9  7  2  0     0  0
 10 13  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 23  1  0     0  0
 17  7  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 26  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  5  1  0     0  0
 30  6  1  0     0  0
  5  6  1  0     0  0
 25 23  2  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.0087739243075

><pIC50 value against TTDR01224>
7.04095860767891

$$$$

          11280715442D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.3667    3.3333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3333   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583    3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667    4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7583   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 18 19  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
7.05551732784983

$$$$

  CDK    9/16/09,9:58

 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.6459  -12.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727  -12.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738  -13.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443  -13.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251  -12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172  -12.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037  -12.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085  -11.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634  -11.6074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962  -13.3352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901  -11.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798  -11.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818  -10.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633  -10.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -9.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -9.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -8.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -7.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -8.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -7.8731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -7.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -8.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -7.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 11 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
  4  6  1  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  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  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 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  1  0  0  0  0 
 22 24  2  0  0  0  0 
 22 25  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
5.09151498112135

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.4167   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
   11.1042   -1.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8792   -2.3750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1167   -2.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4042   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6417   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -1.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1167   -3.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1792   -1.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5542   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -0.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    9.5750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -3.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.5792    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8792   -3.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    3.4042   -3.2667    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  9  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  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 30  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 11 24  1  1     0  0
 25 37  1  0     0  0
 26 38  2  0     0  0
 27 24  1  0     0  0
  7 28  1  6     0  0
 10 29  1  6     0  0
 30 27  1  0     0  0
  1 31  1  1     0  0
 32 15  1  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
  4 36  1  1     0  0
 37 35  2  0     0  0
 38 35  1  0     0  0
 34 39  1  6     0  0
 24 40  1  6     0  0
  8 41  1  1     0  0
  3 42  1  6     0  0
  5 43  1  6     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  8  1  0     0  0
 34 21  1  0     0  0
 14 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.92081875395237

><pIC50 value against TTDR01224>
5.42250820016278

$$$$

          11280715492D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    5.3527  -18.5522    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3514  -19.3785    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0633  -19.7909    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0613  -18.1401    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7783  -18.5482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7821  -19.3760    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4967  -19.7844    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2124  -19.3697    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2088  -18.5419    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4895  -18.1289    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9270  -19.7793    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4846  -17.3052    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375  -19.7894    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9218  -20.1951    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0461  -20.5046    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4504  -21.2111    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3310  -20.9135    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7659  -20.1043    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2279  -19.0746    0.0000 F   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
  5  6  1  0     0  0
  8 11  2  0     0  0
 10 12  1  0     0  0
  2  3  1  0     0  0
  2 13  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 13 15  1  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 15 17  2  0     0  0
  5 10  1  0     0  0
 15 18  2  0     0  0
  6  7  1  0     0  0
 13 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR01224>
6.38195190328791

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.1125   -1.6750    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7375    3.2833    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4000   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6875   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3000   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5625    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9125    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4458   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.9042    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  8  1  0     0  0
  7 20  1  0     0  0
  8 11  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  6  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18  5  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  5  2  0     0  0
 24 18  1  0     0  0
 25 18  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 27 25  1  0     0  0
  7 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

  Mrv0541 04051115152D          

 17 18  0  0  0  0            999 V2000
   -2.3955   -0.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -0.4892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -1.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.1608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -0.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.4892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.53760200210104

><pIC50 value against TTDR01224>
6.48412615628832

$$$$

          11280714532D 1   1.00000     0.00000     0

 47 48  0     0  0            999 V2000
    8.0625    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5792    1.8958    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0917    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417    1.6958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4125    0.8000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6375    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8750    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667    1.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6625    0.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458    0.0833    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2792    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1875    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5750    0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250    1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958    0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250    0.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375    0.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250    1.8458    0.0000 O   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
    6.0500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8750    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    0.9333    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 12  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 13  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 30  1  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20  8  2  0     0  0
 21 35  1  0     0  0
 22 36  1  0     0  0
 23 38  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 31  1  0     0  0
 27 40  1  0     0  0
 28 15  2  0     0  0
 29 16  2  0     0  0
 30 27  1  0     0  0
 31 16  1  0     0  0
 32 21  2  0     0  0
 33 22  2  0     0  0
 34 23  2  0     0  0
 35 26  1  0     0  0
 36 27  1  0     0  0
 37 46  1  0     0  0
 38 37  1  0     0  0
 39 26  1  0     0  0
 40 47  1  0     0  0
 41 14  1  0     0  0
 42 13  1  0     0  0
 43 23  1  0     0  0
 44 22  1  0     0  0
 45 21  1  0     0  0
 46 39  1  0     0  0
 47 37  1  0     0  0
  5 14  1  0     0  0
  9  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280714492D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    6.5917   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -1.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3792   -1.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3375   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.5292    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  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 13  2  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 17  1  0     0  0
  2  7  1  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.07058107428571

$$$$

          08180812472D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   16.1250  -13.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1250  -14.8042    0.0000 C   0  0  3  0  0  0           0  0  0
   16.8370  -15.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   17.5490  -14.8042    0.0000 C   0  0  3  0  0  0           0  0  0
   17.5490  -13.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8370  -13.5625    0.0000 C   0  0  3  0  0  0           0  0  0
   17.9542  -15.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2583  -14.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7083  -15.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4083  -14.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8370  -16.0375    0.0000 O   0  4  0  0  0  0           0  0  0
   16.8370  -12.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5515  -12.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5515  -11.5000    0.0000 S   0  0  0  0  0  0           0  0  0
   18.2660  -12.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9804  -12.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6938  -12.7415    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4078  -12.3297    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4082  -11.5038    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6887  -11.0915    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9777  -11.5057    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1222  -11.0904    0.0000 S   0  0  3  0  0  0           0  0  0
   21.8333  -10.6708    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5385  -11.8026    0.0000 O   0  0  0  0  0  0           0  0  0
   20.7052  -10.3785    0.0000 O   0  0  0  0  0  0           0  0  0
   22.5517  -11.0766    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2622  -10.6574    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9774  -11.0643    0.0000 C   0  0  0  0  0  0           0  0  0
   24.6875  -10.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   24.6802   -9.8199    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9569   -9.4144    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2497   -9.8352    0.0000 C   0  0  0  0  0  0           0  0  0
   25.3902   -9.3998    0.0000 S   0  0  3  0  0  0           0  0  0
   25.9708   -8.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8989  -10.0492    0.0000 O   0  0  0  0  0  0           0  0  0
   24.8775   -8.7535    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  3  4  1  0     0  0
 19 22  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 22 24  2  0     0  0
  6 12  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  2  0     0  0
 13 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 16  1  0     0  0
 30 33  1  0     0  0
  4  8  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 33 35  2  0     0  0
  1  6  1  0     0  0
 33 36  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.05060999335509

$$$$

          11280715052D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.6417    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  2  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  9  2  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
  6  9  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.20065945054642

><pIC50 value against TTDR01224>
6.98716277529483

$$$$

  SciTegic01161211222D

 14 14  0  0  0  0            999 V2000
    5.5660  -21.8955    0.0000 C   0  0
    6.2307  -22.3814    0.0000 S   0  0
    6.8983  -21.8995    0.0000 C   0  0
    6.6462  -21.1156    0.0000 N   0  0
    5.8229  -21.1132    0.0000 N   0  0
    7.6161  -22.3059    0.0000 S   0  0
    7.6236  -23.1310    0.0000 N   0  0
    7.9794  -21.5621    0.0000 O   0  0
    8.3528  -22.6694    0.0000 O   0  0
    5.3399  -20.4443    0.0000 C   0  0
    4.8548  -22.3124    0.0000 N   0  0
    4.1373  -21.9049    0.0000 C   0  0
    3.4256  -22.3225    0.0000 C   0  0
    4.1314  -21.0799    0.0000 O   0  0
  6  7  1  0
  2  3  1  0
  6  8  2  0
  3  4  2  0
  6  9  2  0
  4  5  1  0
  5 10  1  0
  5  1  1  0
  1 11  2  0
  1  2  1  0
 11 12  1  0
  3  6  1  0
 12 13  1  0
 12 14  2  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

  Mrv0541 04051115152D          

 13 13  0  0  0  0            999 V2000
    0.8085   -1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -2.2749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -2.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    2.2626    0.0000 N   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
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.79588001734407

><pIC50 value against TTDR01224>
5.67778070526608

$$$$

          11280714552D 1   1.00000     0.00000     0

 48 52  0     1  0            999 V2000
    8.9625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125    0.8208    0.0000 S   0  0  3  0  0  0           0  0  0
   11.1292   -0.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
   10.0667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1500   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -0.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9292   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9417    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6125    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9375    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9917    1.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.6250   -1.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4542    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.1208    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.8167    0.0000 H   0  0  0  0  0  0           0  0  0
    2.3000   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8917   -2.5375    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 18  1  0     0  0
  7 16  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 35  1  1     0  0
 19  5  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25  4  2  0     0  0
 26  4  2  0     0  0
 27  3  2  0     0  0
 28  3  2  0     0  0
 29  4  1  0     0  0
 30  3  1  0     0  0
 31 15  1  0     0  0
 32  9  1  0     0  0
 33  8  1  0     0  0
 34 24  2  0     0  0
 35 36  1  0     0  0
 36 39  1  0     0  0
 14 37  1  6     0  0
 17 38  1  6     0  0
 39 24  1  0     0  0
  6 40  1  1     0  0
 41 22  1  0     0  0
 42 41  1  0     0  0
 10 43  1  1     0  0
 42 44  1  6     0  0
 35 45  1  6     0  0
 15 46  1  1     0  0
  7 47  1  6     0  0
 11 48  1  6     0  0
  8  9  1  0     0  0
 21 11  1  0     0  0
  7 13  1  0     0  0
 20 15  1  0     0  0
 42 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    0.3625    2.0208    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0625   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667    2.8458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -4.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 18 19  1  0     0  0
  4  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.06048074738138

$$$$

  SciTegic01181116592D

 33 36  0  0  0  0            999 V2000
    4.3069   -9.5958    0.0000 C   0  0
    4.3057  -10.4232    0.0000 C   0  0
    5.0206  -10.8360    0.0000 C   0  0
    5.7370  -10.4227    0.0000 C   0  0
    5.7341   -9.5922    0.0000 C   0  0
    5.0188   -9.1830    0.0000 C   0  0
    5.0168   -8.3581    0.0000 N   0  0
    5.6828   -7.8712    0.0000 C   0  0
    5.4259   -7.0872    0.0000 C   0  0
    4.6004   -7.0898    0.0000 C   0  0
    4.3480   -7.8752    0.0000 C   0  0
    6.4682   -8.1238    0.0000 C   0  0
    5.8330   -6.3697    0.0000 C   0  0
    6.6580   -6.3635    0.0000 N   0  0
    5.4152   -5.6583    0.0000 O   0  0
    5.0204  -11.6610    0.0000 S   0  0
    5.7347  -12.0737    0.0000 N   0  0
    4.2167  -11.8708    0.0000 O   0  0
    4.8000  -12.4542    0.0000 O   0  0
    3.6384   -8.2942    0.0000 C   0  0
    2.9211   -7.8843    0.0000 C   0  0
    2.2097   -8.3005    0.0000 C   0  0
    2.2142   -9.1264    0.0000 C   0  0
    2.9362   -9.5343    0.0000 C   0  0
    3.6447   -9.1158    0.0000 C   0  0
    7.0651   -5.6459    0.0000 C   0  0
    7.8901   -5.6397    0.0000 C   0  0
    8.2972   -4.9222    0.0000 N   0  0
    9.1217   -4.9195    0.0000 C   0  0
    9.5288   -4.2061    0.0000 C   0  0
    9.1144   -3.4923    0.0000 O   0  0
    8.2885   -3.4965    0.0000 C   0  0
    7.8769   -4.2145    0.0000 C   0  0
  3 16  1  0
 16 17  1  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 11 20  1  0
  8 12  1  0
 14 26  1  0
  6  1  1  0
 26 27  1  0
  9 13  1  0
 27 28  1  0
 28 29  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
  3  4  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00306>
6.20760831050175

><pIC50 value against TTDR01224>
5.6714165502858

$$$$

          11280714462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.8375   -2.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4917   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -6.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -6.2625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -5.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8125   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.9417    0.0000 I   0  0  0  0  0  0           0  0  0
   -0.9333   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -6.4250    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  2  1  0     0  0
  5  3  2  0     0  0
  6  9  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15 14  2  0     0  0
 16 20  1  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
  7  8  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

          11280715312D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.2667   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  7  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 17  1  0     0  0
 11  3  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 21  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17  7  2  0     0  0
 18  6  2  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21 24  1  0     0  0
 22  6  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 23 21  2  0     0  0
 10 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.49485002168009

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.2917   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.5083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3292   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -3.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3250   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6667   -4.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5250   -4.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8792   -1.2917    0.0000 I   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 10  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22 19  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 13  1  0     0  0
 10 12  2  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR01224>
5.75572287919816

$$$$

  SciTegic05161214222D

 38 40  0  0  0  0            999 V2000
   10.4900   -2.8002    0.0000 N   0  0
   10.4897   -1.9756    0.0000 C   0  0  2  0  0  0
   11.2061   -1.5570    0.0000 O   0  0
   11.2088   -0.7378    0.0000 C   0  0  1  0  0  0
   10.4959   -0.3200    0.0000 C   0  0  2  0  0  0
    9.7778   -0.7306    0.0000 C   0  0  1  0  0  0
    9.7767   -1.5592    0.0000 C   0  0  1  0  0  0
    9.0587   -1.9670    0.0000 O   0  0
    9.0643   -0.3149    0.0000 O   0  0
   10.4961    0.5045    0.0000 O   0  0
   11.9223   -0.3252    0.0000 C   0  0
   12.6356   -0.7413    0.0000 O   0  0
   11.2139    0.9130    0.0000 C   0  0  1  0  0  0
   11.9217    0.4981    0.0000 O   0  0
   12.6361    0.9054    0.0000 C   0  0  1  0  0  0
   12.6428    1.7264    0.0000 C   0  0  2  0  0  0
   11.9298    2.1457    0.0000 C   0  0  1  0  0  0
   11.2101    1.7360    0.0000 C   0  0  1  0  0  0
   10.4961    2.1509    0.0000 O   0  0
   11.9343    2.9703    0.0000 O   0  0
   13.3586    2.1348    0.0000 O   0  0
   13.3469    0.4852    0.0000 C   0  0
   13.3419   -0.3392    0.0000 O   0  0
   10.4983    1.3253    0.0000 H   0  0
   12.6794   -5.6413    0.0000 C   0  0
   12.6464   -6.4651    0.0000 S   0  0
   13.3434   -6.9057    0.0000 N   0  0
   11.8220   -6.4240    0.0000 O   0  0
   12.2042   -7.1546    0.0000 O   0  0
   11.9179   -2.7691    0.0000 N   0  0
   11.2129   -3.1969    0.0000 C   0  0
   11.2308   -4.0212    0.0000 S   0  0
   12.6378   -3.1699    0.0000 C   0  0
   12.6507   -3.9943    0.0000 C   0  0
   11.9418   -4.4163    0.0000 C   0  0
   11.9543   -5.2400    0.0000 C   0  0
   13.3852   -5.2141    0.0000 C   0  0
   13.3691   -4.3917    0.0000 C   0  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 17 20  1  1
 16 21  1  6
 15 22  1  1
 22 23  1  0
 13 24  1  1
  2  1  1  1
 25 26  1  0
  2  3  1  0
 26 27  1  0
  2  7  1  0
 26 28  2  0
  3  4  1  0
 26 29  2  0
  4  5  1  0
  5  6  1  0
 30 31  1  0
 31  1  1  0
  6  7  1  0
 31 32  2  0
  7  8  1  6
 33 30  1  0
  6  9  1  1
 33 34  1  0
  5 10  1  6
 34 35  2  0
  4 11  1  1
 35 36  1  0
 36 25  2  0
 11 12  1  0
 25 37  1  0
 13 10  1  0
 37 38  2  0
 38 34  1  0
M  END

><pIC50 value against TTDS00306>
6.42481215507234

><pIC50 value against TTDR01224>
5.20065945054642

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    2.2042   -4.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    8.1792   -5.5875    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -7.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4875   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.3750    0.0000 O   0  5  0  0  0  0           0  0  0
    8.1792   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 20  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  2  1  0     0  0
 18 15  2  0     0  0
 19 11  2  0     0  0
 20 23  1  0     0  0
 21 24  2  0     0  0
 22 11  1  0     0  0
 23 25  2  0     0  0
 24 25  1  0     0  0
 25 29  1  0     0  0
 26 22  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 26  1  0     0  0
 30 18  1  0     0  0
 16 18  1  0     0  0
 21  7  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.10790539730952

><pIC50 value against TTDR01224>
5.76955107862173

$$$$

          11280715312D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  1  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 21  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          11280715542D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    0.8127  -22.4895    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3591  -24.1628    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6188  -24.5209    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0414  -23.9276    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4258  -23.1970    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2453  -23.3447    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0113  -22.4883    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2324  -21.7802    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0576  -21.7849    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8219  -21.0627    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4597  -22.5053    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2841  -22.5102    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000  -21.7947    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2885  -21.0772    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4656  -21.0757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0873  -24.5496    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.0750  -25.3971    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3584  -25.8076    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7915  -25.8076    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.7915  -26.6327    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5039  -25.3971    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.2204  -25.8076    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5039  -24.5720    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7915  -24.1573    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5252  -21.7972    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3487  -21.7971    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5240  -22.6224    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5279  -20.9721    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3541  -26.6327    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6411  -27.0395    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0671  -27.0469    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5066  -27.0432    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5066  -27.8683    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2218  -26.6327    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9334  -25.3893    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6506  -25.8002    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9291  -24.5641    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2156  -24.1628    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2170  -23.3418    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9287  -22.9326    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9302  -22.1116    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6390  -23.3443    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  5  7  1  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 18 29  1  0     0  0
  7  1  1  0     0  0
 29 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15  9  1  0     0  0
 20 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 16  2  1  1     0  0
 32 34  1  0     0  0
  1  8  1  0     0  0
 22 35  1  0     0  0
  2  3  1  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 35 37  2  0     0  0
  4  5  1  0     0  0
 23 38  1  1     0  0
  8 10  2  0     0  0
 38 39  1  0     0  0
  5  6  2  0     0  0
 39 40  1  0     0  0
  9 11  2  0     0  0
 40 41  2  0     0  0
  6  2  1  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.66154350639539

><pIC50 value against TTDR01224>
5.29242982390206

$$$$

  SciTegic11161111432D

 29 29  0  0  0  0            999 V2000
   17.0333    1.8292    0.0000 O   0  0
   16.6250    1.1125    0.0000 S   0  0
   17.4498    1.1172    0.0000 O   0  0
    9.4875   -1.3667    0.0000 N   0  0
   10.2020   -0.9542    0.0000 C   0  0  2  0  0  0
   10.9164   -1.3667    0.0000 C   0  0
   11.6309   -0.9542    0.0000 O   0  0
   10.9164   -2.1917    0.0000 O   0  0
   10.2020   -0.1292    0.0000 C   0  0
   10.9164    0.2833    0.0000 C   0  0
   10.9164    1.1083    0.0000 C   0  0
   11.6309    1.5208    0.0000 C   0  0
   11.6309    2.3458    0.0000 N   0  0
   12.3454    2.7583    0.0000 C   0  0
   12.3454    3.5833    0.0000 S   0  0
   13.0599    2.3458    0.0000 N   0  0
   13.7743    2.7583    0.0000 C   0  0
   10.2020   -2.6042    0.0000 B   0  0
   10.2020   -3.4292    0.0000 C   0  0
    9.4875   -2.1917    0.0000 C   0  0
    8.7730   -2.6042    0.0000 C   0  0
    9.4875   -3.8417    0.0000 C   0  0
   14.4888    2.3458    0.0000 C   0  0
   14.4847    1.5198    0.0000 C   0  0
   15.1984    1.1073    0.0000 C   0  0
   15.9138    1.5199    0.0000 C   0  0
   15.9112    2.3492    0.0000 C   0  0
   15.1969    2.7578    0.0000 C   0  0
   16.6299    0.2833    0.0000 N   0  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  1  0
  6  7  2  0
 23 24  2  0
 12 13  1  0
 24 25  1  0
  2  1  2  0
 25 26  2  0
 13 14  1  0
 26 27  1  0
  6  8  1  0
 27 28  2  0
 28 23  1  0
 26  2  1  0
 14 15  2  0
  2 29  1  0
M  END

><pIC50 value against TTDS00306>
8.01772876696043

><pIC50 value against TTDR01224>
7.01772876696043

$$$$

          11280715312D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.0792    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5750   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1292   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5750   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5667   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  2  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12  4  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 25  1  0     0  0
 16  2  1  0     0  0
 17 24  1  0     0  0
 18  1  1  0     0  0
 19  7  2  0     0  0
 20  3  2  0     0  0
 21 17  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24 10  1  0     0  0
 25 28  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 27 25  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

  SciTegic01161211212D

 25 26  0  0  0  0            999 V2000
   -0.0847   -2.8124    0.0000 C   0  0
   -0.0859   -3.6398    0.0000 C   0  0
    0.6289   -4.0527    0.0000 C   0  0
    1.3454   -3.6393    0.0000 C   0  0
    1.3425   -2.8088    0.0000 C   0  0
    0.6271   -2.3997    0.0000 C   0  0
   -0.8007   -4.0517    0.0000 S   0  0
    2.0554   -2.3936    0.0000 C   0  0
    2.7714   -2.8034    0.0000 N   0  0
    2.0523   -1.5686    0.0000 O   0  0
    3.4844   -2.3882    0.0000 C   0  0
    4.2004   -2.7980    0.0000 C   0  0
    4.9133   -2.3828    0.0000 C   0  0
    5.6253   -2.7944    0.0000 C   0  0
    6.3377   -2.3799    0.0000 C   0  0
    6.3350   -1.5540    0.0000 C   0  0
    5.6140   -1.1444    0.0000 C   0  0
    4.9045   -1.5613    0.0000 C   0  0
    7.0474   -1.1379    0.0000 S   0  0
    7.7639   -1.5468    0.0000 N   0  0
    7.4542   -0.4208    0.0000 O   0  0
    6.6292   -0.4208    0.0000 O   0  0
   -0.8014   -4.8767    0.0000 N   0  0
   -1.6042   -4.2625    0.0000 O   0  0
   -1.2208   -3.3333    0.0000 O   0  0
 11 12  1  0
  3  4  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4  5  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2  3  1  0
 16 19  1  0
  5  8  1  0
  5  6  2  0
  8  9  1  0
 19 20  1  0
  6  1  1  0
 19 21  2  0
  8 10  2  0
 19 22  2  0
  1  2  2  0
  7 23  1  0
  9 11  1  0
  7 24  2  0
  2  7  1  0
  7 25  2  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280714532D 1   1.00000     0.00000     0

 47 48  0     0  0            999 V2000
   10.3625   -4.5500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4042   -5.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4125   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3167   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9667   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -3.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -6.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2792   -6.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2792   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -6.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -6.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -7.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -6.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6417   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -7.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3167   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10 25  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 29  1  0     0  0
 16 30  1  0     0  0
 17 32  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20 34  1  0     0  0
 21 24  1  0     0  0
 22  9  2  0     0  0
 23 10  2  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 16  2  0     0  0
 27 15  2  0     0  0
 28 17  2  0     0  0
 29 20  1  0     0  0
 30 21  1  0     0  0
 31 38  1  0     0  0
 32 31  1  0     0  0
 33 21  1  0     0  0
 34 39  1  0     0  0
 35 17  1  0     0  0
 36 15  1  0     0  0
 37 16  1  0     0  0
 38 33  1  0     0  0
 39 31  1  0     0  0
 40  3  1  0     0  0
 41  4  1  0     0  0
 42  6  1  0     0  0
 43  5  1  0     0  0
 44 41  2  0     0  0
 45 47  1  0     0  0
 46 44  1  0     0  0
 47 42  2  0     0  0
 43 46  2  0     0  0
 45 40  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.75696195131371

><pIC50 value against TTDR01224>
5.26760624017703

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
   -1.9556  -12.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9568  -13.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2419  -14.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5255  -13.7019    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5284  -12.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2437  -12.4622    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6702  -12.4626    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.3875  -12.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583  -11.7478    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0798  -13.1787    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1896  -14.1132    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9034  -13.6996    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6186  -14.1110    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9021  -12.8746    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3324  -13.6974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0475  -14.1087    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7613  -13.6951    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4764  -14.1065    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1903  -13.6929    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9054  -14.1043    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6192  -13.6906    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9067  -14.9293    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3343  -14.1020    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3318  -14.9261    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0461  -15.3374    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7609  -14.9237    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7570  -14.0944    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0421  -13.6869    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4766  -15.3341    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1875  -15.7458    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0583  -14.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8983  -15.9225    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1846  -12.4561    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6170  -15.3379    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 20 21  1  0     0  0
  2  3  2  0     0  0
 20 22  2  0     0  0
  4 11  1  0     0  0
 21 23  1  0     0  0
  5  6  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
  1  7  1  0     0  0
 29 30  1  0     0  0
 13 15  1  0     0  0
 29 31  2  0     0  0
  3  4  1  0     0  0
 29 32  2  0     0  0
 15 16  1  0     0  0
  5 33  1  0     0  0
  7  8  1  0     0  0
 24 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.4089353929735

><pIC50 value against TTDR01224>
7.14874165128093

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
   10.7250   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2625   -8.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7625  -13.0792    0.0000 N   0  3  0  0  0  0           0  0  0
   10.9042  -10.1917    0.0000 S   0  0  0  0  0  0           0  0  0
   10.1917  -10.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -9.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.5875  -10.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1917  -11.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417  -12.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917  -11.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875  -12.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417  -13.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417  -14.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -8.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8792   -9.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7792   -7.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7750  -11.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042  -13.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917  -14.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -15.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042  -15.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 15  2  0     0  0
 14 12  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  2  1  0     0  0
 24 12  2  0     0  0
 25 13  1  0     0  0
 26 10  1  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
  8  5  2  0     0  0
 16 13  1  0     0  0
 32 34  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1875   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5250   -3.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1917   -4.8750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5333   -4.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    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 12  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12 15  2  0     0  0
 13  3  1  0     0  0
 14 13  2  0     0  0
 15 13  1  0     0  0
  4 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.86012091359876

><pIC50 value against TTDR01224>
6.43297363384094

$$$$

          11280715442D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.4292    3.3333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2708   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958    3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292    4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 18 19  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.3542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1375   -3.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6792   -3.8250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -2.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0500   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3750   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958    0.0708    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1125   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625    1.4458    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  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  8  5  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.85387196432176

><pIC50 value against TTDR01224>
8

$$$$

          11280715312D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2042   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -5.2542    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

  SciTegic06011109532D

 16 16  0  0  0  0            999 V2000
   -2.2708   -8.3958    0.0000 C   0  0  2  0  0  0
   -2.2708   -9.2208    0.0000 C   0  0  2  0  0  0
   -1.5588   -9.6292    0.0000 C   0  0  1  0  0  0
   -0.8468   -9.2208    0.0000 C   0  0  2  0  0  0
   -0.8468   -8.3958    0.0000 C   0  0
   -1.5588   -7.9792    0.0000 O   0  0
   -0.1311   -7.9854    0.0000 O   0  0
   -0.1329   -9.6344    0.0000 O   0  0
   -1.5588  -10.4542    0.0000 O   0  0
   -2.9847   -9.6344    0.0000 O   0  0
   -2.9889   -7.1604    0.0000 O   0  0
   -3.7046   -6.7500    0.0000 S   0  0
   -3.7070   -5.9250    0.0000 N   0  0
   -4.5083   -6.9667    0.0000 O   0  0
   -3.9250   -7.5458    0.0000 O   0  0
   -2.9913   -7.9844    0.0000 C   0  0
  4  8  1  6
  1  6  1  0
  3  9  1  1
  2  3  1  0
  2 10  1  6
  1 16  1  1
  3  4  1  0
 16 11  1  0
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 12 14  2  0
  5  7  1  0
 12 15  2  0
  1  2  1  0
M  END

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR01224>
5.92811799269387

$$$$

  SciTegic01161211252D

 25 26  0  0  0  0            999 V2000
   -1.4337   -0.4790    0.0000 N   0  0
   -1.4337   -1.3041    0.0000 C   0  0
   -0.7216   -1.7125    0.0000 C   0  0
   -0.0095   -1.3041    0.0000 C   0  0
   -0.0095   -0.4790    0.0000 N   0  0
   -0.7216   -0.0623    0.0000 C   0  0
   -2.1494   -0.0685    0.0000 O   0  0
   -0.7216    0.7627    0.0000 O   0  0
    0.7044   -1.7177    0.0000 N   0  0
    1.4196   -1.3062    0.0000 C   0  0
    2.1335   -1.7197    0.0000 C   0  0
    2.8486   -1.3083    0.0000 C   0  0
    3.5626   -1.7218    0.0000 C   0  0
    4.2778   -1.3104    0.0000 N   0  0
    3.5614   -2.5469    0.0000 O   0  0
    4.9916   -1.7239    0.0000 C   0  0
    4.9879   -2.5470    0.0000 C   0  0
    5.7011   -2.9604    0.0000 C   0  0
    6.4172   -2.5489    0.0000 C   0  0
    6.4158   -1.7195    0.0000 C   0  0
    5.7020   -1.3098    0.0000 C   0  0
    7.1317   -2.9615    0.0000 S   0  0
    7.8462   -2.5491    0.0000 N   0  0
    6.7125   -3.6708    0.0000 O   0  0
    7.5375   -3.6708    0.0000 O   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  1  2  1  0
 14 16  1  0
  6  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
  2  3  2  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  3  4  1  0
 19 22  1  0
 10 11  1  0
  4  5  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 22 24  2  0
 12 13  1  0
 22 25  2  0
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

  SciTegic05161214222D

 60 62  0  0  0  0            999 V2000
    3.6150  -14.6496    0.0000 C   0  0
    3.6139  -15.4770    0.0000 C   0  0
    4.3287  -15.8899    0.0000 C   0  0
    5.0451  -15.4765    0.0000 C   0  0
    5.0423  -14.6460    0.0000 C   0  0
    4.3269  -14.2369    0.0000 C   0  0
    5.7602  -15.8879    0.0000 S   0  0
    6.4740  -15.4743    0.0000 N   0  0
    5.3414  -16.5997    0.0000 O   0  0
    6.1664  -16.5997    0.0000 O   0  0
    1.4715  -14.2376    0.0000 N   0  0
    0.7571  -14.6503    0.0000 C   0  0
    0.0426  -14.2380    0.0000 N   0  0
    0.7573  -15.4753    0.0000 S   0  0
    0.0424  -13.4130    0.0000 C   0  0  2  0  0  0
    2.1861  -14.6500    0.0000 C   0  0
    2.9004  -14.2373    0.0000 C   0  0
    0.7621  -12.9953    0.0000 O   0  0
    0.7648  -12.1757    0.0000 C   0  0  1  0  0  0
    0.0516  -11.7577    0.0000 C   0  0  2  0  0  0
   -0.6669  -12.1685    0.0000 C   0  0  1  0  0  0
   -0.6680  -12.9975    0.0000 C   0  0  1  0  0  0
   -1.3864  -13.4056    0.0000 O   0  0
   -1.3808  -11.7526    0.0000 O   0  0
    0.0518  -10.9327    0.0000 O   0  0
    1.4787  -11.7629    0.0000 C   0  0
    2.1924  -12.1792    0.0000 O   0  0
   -2.0997  -12.9929    0.0000 C   0  0
   -2.8139  -13.4010    0.0000 O   0  0
   -2.0946  -12.1679    0.0000 C   0  0
   -1.3768  -10.9276    0.0000 C   0  0
    2.1879  -13.0042    0.0000 C   0  0
    2.9016  -13.4206    0.0000 C   0  0
    1.4740  -13.4129    0.0000 O   0  0
   -0.6590  -10.5185    0.0000 O   0  0
   -2.0907  -10.5159    0.0000 C   0  0
    0.7699  -10.5240    0.0000 C   0  0  1  0  0  0
    1.4781  -10.9391    0.0000 O   0  0
    2.1929  -10.5316    0.0000 C   0  0  1  0  0  0
    2.1996   -9.7102    0.0000 C   0  0  2  0  0  0
    1.4862   -9.2906    0.0000 C   0  0  1  0  0  0
    0.7661   -9.7006    0.0000 C   0  0  1  0  0  0
    0.0518   -9.2854    0.0000 O   0  0
    1.4907   -8.4656    0.0000 O   0  0
    2.9158   -9.3015    0.0000 O   0  0
    2.9041  -10.9520    0.0000 C   0  0
    2.8991  -11.7769    0.0000 O   0  0
    0.0540  -10.1115    0.0000 H   0  0
    0.0541   -8.4604    0.0000 C   0  0
   -0.6592   -8.0459    0.0000 C   0  0
    0.7698   -8.0500    0.0000 O   0  0
    2.2074   -8.0570    0.0000 C   0  0
    2.2120   -7.2320    0.0000 O   0  0
    2.9196   -8.4734    0.0000 C   0  0
    3.6282   -9.7176    0.0000 C   0  0
    4.3448   -9.3087    0.0000 O   0  0
    3.6241  -10.5426    0.0000 C   0  0
    3.6111  -12.1938    0.0000 C   0  0
    3.6061  -13.0187    0.0000 O   0  0
    4.3281  -11.7856    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 18  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 21 24  1  1
 20 25  1  6
 19 26  1  1
 26 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 24 31  1  0
 27 32  1  0
 32 33  1  0
 32 34  2  0
 31 35  2  0
 31 36  1  0
 37 25  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
 37 48  1  1
  3  4  2  0
 43 49  1  0
 11 16  1  0
 49 50  1  0
  7  8  1  0
 49 51  2  0
 16 17  1  0
 44 52  1  0
 17  1  1  0
 52 53  2  0
 52 54  1  0
  7  9  2  0
 45 55  1  0
  4  5  1  0
 55 56  2  0
  7 10  2  0
 55 57  1  0
  2  3  1  0
 47 58  1  0
  5  6  2  0
 58 59  2  0
 11 12  1  0
 58 60  1  0
M  END

><pIC50 value against TTDS00306>
8.0087739243075

><pIC50 value against TTDR01224>
5.4294570601181

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 36  0     0  0            999 V2000
    1.1792  -11.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167  -13.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    2.6000   -8.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8792  -11.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -9.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -9.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5875  -11.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917  -10.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917  -11.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292  -13.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167  -12.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000  -12.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000  -13.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -13.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -10.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292  -12.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -9.9625    0.0000 O   0  5  0  0  0  0           0  0  0
    1.7750   -8.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -8.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667  -11.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -8.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292  -13.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917  -13.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292  -12.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -9.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8917   -9.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6750  -10.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7292  -14.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 10  2  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  2  2  0     0  0
 13  2  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  7  1  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  7  2  0     0  0
 23  7  2  0     0  0
 24  7  2  0     0  0
 25  1  1  0     0  0
 26  3  1  0     0  0
 27 12  1  0     0  0
 28 13  2  0     0  0
 29 15  2  0     0  0
 30 27  2  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34 12  1  0     0  0
 35 13  1  0     0  0
 36 30  1  0     0  0
  5 11  2  0     0  0
 28 30  1  0     0  0
M  CHG  2   2   1  19  -1
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
6.49485002168009

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    7.1042   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9167   -4.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4875   -4.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7875   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0917   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250   -4.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.6333    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 25  1  0     0  0
 21 19  1  0     0  0
 22  9  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  8  5  2  0     0  0
 13 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.76955107862173

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          11280715032D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  2  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  8  2  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
  3  2  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

          11280715422D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -2.2000    3.6958    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0500   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0250    3.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750    3.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0708   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000    4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9125   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4875    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10 18  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  4  1  0     0  0
 16  4  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 24  2  0     0  0
 21 23  1  0     0  0
 22  9  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
 10 17  1  0     0  0
 21 12  2  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
5.93554201077308

$$$$

  SciTegic01161211252D

 20 21  0  0  0  0            999 V2000
   12.9819    0.2542    0.0000 C   0  0
   12.9807   -0.5732    0.0000 C   0  0
   13.6956   -0.9860    0.0000 C   0  0
   14.4120   -0.5727    0.0000 C   0  0
   14.4091    0.2578    0.0000 C   0  0
   13.6938    0.6670    0.0000 C   0  0
   13.6954   -1.8110    0.0000 C   0  0
   13.6913    1.4920    0.0000 S   0  0
   14.4041    1.9066    0.0000 N   0  0
   13.2708    2.2125    0.0000 O   0  0
   12.8875    1.2833    0.0000 O   0  0
   15.0689    1.4187    0.0000 C   0  0
   15.7371    1.9026    0.0000 C   0  0
   15.4833    2.6877    0.0000 C   0  0
   14.6584    2.6888    0.0000 C   0  0
   14.1739    3.3566    0.0000 O   0  0
   15.0663    0.5937    0.0000 O   0  0
   15.7794    0.1790    0.0000 C   0  0
   15.7768   -0.6460    0.0000 C   0  0
   16.4952    0.5892    0.0000 O   0  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  9 12  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
  3  4  2  0
 15 16  2  0
  6  8  1  0
 12 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
M  END

><pIC50 value against TTDS00306>
5.09854167860389

><pIC50 value against TTDR01224>
6.43179827593301

$$$$

          11280715142D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.3167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    6.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    3.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417    5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    6.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    7.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042    5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.1583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5542    0.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7292   -0.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2542    0.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0667   -0.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1625    4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  6  2  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 19  2  0     0  0
 11  8  1  0     0  0
 12 14  2  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19 20  1  0     0  0
 20 13  2  0     0  0
 21  4  1  0     0  0
 22  3  1  0     0  0
 23  5  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
 26 14  1  0     0  0
  5  7  1  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
5.88605664769316

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
   -1.2708    3.5333    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3042   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -5.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4500   -3.9250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6958    2.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8500    4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -0.6167    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9958    3.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042    0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -8.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5 24  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11 25  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 20  1  0     0  0
 22 29  1  0     0  0
 23  4  1  0     0  0
 24 26  1  0     0  0
 25 30  1  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 18  1  0     0  0
 29 27  1  0     0  0
 30 21  1  0     0  0
 21 19  2  0     0  0
 17  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.73282827159699

><pIC50 value against TTDR01224>
6.50445566245355

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
    1.1680    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    4.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    3.4490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    3.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -3.5635    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2609   -3.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -3.9760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  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
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.63078414258986

$$$$

  SciTegic01161211212D

 20 20  0  0  0  0            999 V2000
   -2.5892   -6.2240    0.0000 N   0  0
   -3.3021   -5.8088    0.0000 C   0  0
   -3.2989   -4.9838    0.0000 O   0  0
   -4.0181   -6.2186    0.0000 C   0  0
   -4.7310   -5.8034    0.0000 C   0  0
   -5.4470   -6.2132    0.0000 C   0  0
   -4.0212   -7.0436    0.0000 C   0  0
   -4.7372   -7.4534    0.0000 C   0  0
   -1.8731   -5.8142    0.0000 C   0  0
   -1.1602   -6.2294    0.0000 C   0  0
   -0.4442   -5.8196    0.0000 C   0  0
    0.2705   -4.5779    0.0000 C   0  0
    0.2706   -6.2299    0.0000 C   0  0
    0.9881   -5.8116    0.0000 C   0  0
    0.9841   -4.9875    0.0000 C   0  0
    1.6971   -4.5724    0.0000 S   0  0
    2.4131   -4.9822    0.0000 N   0  0
    2.1103   -3.8477    0.0000 O   0  0
    1.1141   -3.9810    0.0000 O   0  0
   -0.4463   -4.9916    0.0000 C   0  0
  2  3  2  0
 10 11  1  0
  5  6  1  0
 12 20  2  0
 20 11  1  0
  1  2  1  0
 11 13  2  0
  4  7  1  0
 13 14  1  0
  2  4  1  0
 14 15  2  0
 15 12  1  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  1  9  1  0
 16 18  2  0
  4  5  1  0
 16 19  2  0
  9 10  1  0
M  END

><pIC50 value against TTDS00306>
7.47108329972235

><pIC50 value against TTDR01224>
6.39040559077478

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.9042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7167   -3.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2875   -4.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5875   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3125   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792    0.3208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0625   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.3292    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  9  1  0     0  0
 16 21  2  0     0  0
 17  3  1  0     0  0
 18  9  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
  8  5  2  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.85387196432176

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

  CDK    9/16/09,10:6

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.2586   -8.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635   -9.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751   -9.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -9.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506  -10.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -9.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -9.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369   -8.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -8.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -7.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859   -8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -8.0770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -8.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -8.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947   -7.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691   -7.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9050   -6.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7323   -6.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383   -5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7222   -5.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8917   -5.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4853   -5.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271   -4.4350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5357   -3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464   -4.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069   -4.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779   -7.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861   -7.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  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 14  2  0  0  0  0 
  6  7  1  1  0  0  0 
 17 19  1  0  0  0  0 
  6  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  1  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  9  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 13 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 25 28  2  0  0  0  0 
  1 13  1  1  0  0  0 
 14 15  1  0  0  0  0 
 13 29  2  0  0  0  0 
  2  3  1  6  0  0  0 
 13 30  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    3.0500  -12.8167    0.0000 N   0  3  0  0  0  0           0  0  0
    1.6167   -8.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5500   -9.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7625  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417  -11.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -9.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167  -12.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667  -11.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167  -12.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042  -11.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917  -10.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667  -12.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.8375    0.0000 O   0  5  0  0  0  0           0  0  0
    2.4417   -8.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -8.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -7.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042  -13.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -9.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167  -10.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750  -11.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3292  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667  -14.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000  -11.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000  -10.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 32 34  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280714532D 1   1.00000     0.00000     0

 56 57  0     0  0            999 V2000
   10.8542   -0.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1792   -0.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0917   -2.4292    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9417   -1.8250    0.0000 S   0  0  3  0  0  0           0  0  0
   10.8750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7125   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6542   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2417   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4625   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4667   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8292    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5917   -1.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9042   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -2.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1042   -3.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2750   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0500   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7 10  2  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12  5  2  0     0  0
 13 15  2  0     0  0
 14 16  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 12  1  0     0  0
 18 19  1  0     0  0
 19 40  1  0     0  0
 20 17  1  0     0  0
 21  1  2  0     0  0
 22  4  2  0     0  0
 23  4  2  0     0  0
 24  3  2  0     0  0
 25  3  2  0     0  0
 26  1  2  0     0  0
 27  2  2  0     0  0
 28  2  2  0     0  0
 29 43  1  0     0  0
 30 44  1  0     0  0
 31  4  1  0     0  0
 32  1  1  0     0  0
 33  3  1  0     0  0
 34  2  1  0     0  0
 35 52  1  0     0  0
 36 39  1  0     0  0
 37 20  2  0     0  0
 38 19  2  0     0  0
 39 20  1  0     0  0
 40 35  1  0     0  0
 41 29  2  0     0  0
 42 30  2  0     0  0
 43 36  1  0     0  0
 44 35  1  0     0  0
 45 14  1  0     0  0
 46 13  1  0     0  0
 47 30  1  0     0  0
 48 29  1  0     0  0
 49 56  1  0     0  0
 50 53  1  0     0  0
 51 36  1  0     0  0
 52 54  1  0     0  0
 53 51  1  0     0  0
 54 49  1  0     0  0
 55 50  1  0     0  0
 56 55  1  0     0  0
  7 14  1  0     0  0
  9  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          08180812472D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   12.1583   -7.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1583   -7.9458    0.0000 C   0  0  3  0  0  0           0  0  0
   12.8704   -8.3542    0.0000 N   0  0  3  0  0  0           0  0  0
   13.5824   -7.9458    0.0000 C   0  0  3  0  0  0           0  0  0
   13.5824   -7.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8704   -6.7042    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9875   -8.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2917   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -8.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -7.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8704   -9.1792    0.0000 O   0  4  0  0  0  0           0  0  0
   12.8704   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5848   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5848   -4.6417    0.0000 S   0  0  0  0  0  0           0  0  0
   14.2993   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0138   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7271   -5.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4411   -5.4714    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4416   -4.6455    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7221   -4.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0110   -4.6474    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1555   -4.2321    0.0000 S   0  0  3  0  0  0           0  0  0
   17.8667   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5718   -4.9443    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7386   -3.5202    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2951   -4.2374    0.0000 Cl  0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 13 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  3  4  1  0     0  0
 19 22  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 22 24  2  0     0  0
  6 12  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
 21 26  1  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.89279003035213

$$$$

  Mrv0541 04051115152D          

  9  9  0  0  0  0            999 V2000
   -0.3457   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    1.4701    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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.26760624017703

><pIC50 value against TTDR01224>
5.13018179202067

$$$$

  SciTegic01161211222D

 25 27  0  0  0  0            999 V2000
    2.4552   -2.7981    0.0000 C   0  0
    2.4540   -3.6248    0.0000 C   0  0
    3.1684   -4.0374    0.0000 C   0  0
    3.8843   -3.6244    0.0000 C   0  0
    3.1666   -2.3855    0.0000 C   0  0
    3.8868   -2.7932    0.0000 C   0  0
    4.5959   -2.3756    0.0000 C   0  0
    4.5911   -1.5486    0.0000 C   0  0
    3.8709   -1.1410    0.0000 C   0  0
    3.1555   -1.5603    0.0000 O   0  0
    5.3129   -2.7827    0.0000 O   0  0
    5.3021   -1.1313    0.0000 C   0  0
    6.0190   -1.5383    0.0000 N   0  0
    6.7300   -1.1210    0.0000 C   0  0
    7.4470   -1.5281    0.0000 C   0  0
    7.4480   -2.3537    0.0000 C   0  0
    8.1640   -2.7606    0.0000 C   0  0
    8.8761   -2.3433    0.0000 C   0  0
    8.8675   -1.5146    0.0000 C   0  0
    8.1509   -1.1113    0.0000 C   0  0
    9.5936   -2.7494    0.0000 S   0  0
    9.6005   -3.5737    0.0000 N   0  0
    9.8057   -1.9486    0.0000 O   0  0
   10.3886   -2.9604    0.0000 O   0  0
    3.1682   -4.8618    0.0000 C   0  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  6  2  0
 15 16  2  0
  5  1  2  0
 16 17  1  0
  5 10  1  0
 17 18  2  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
 18 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
  7 11  2  0
 21 24  2  0
  3 25  1  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
7.35654732351381

$$$$

  SciTegic06011109532D

 36 36  0  0  0  0            999 V2000
   17.6318    0.0207    0.0000 C   0  0  2  0  0  0
   17.6318   -0.8048    0.0000 C   0  0  2  0  0  0
   18.3449   -1.2155    0.0000 C   0  0  1  0  0  0
   19.0580   -0.8048    0.0000 C   0  0  2  0  0  0
   19.0580    0.0207    0.0000 C   0  0  1  0  0  0
   18.3449    0.4356    0.0000 O   0  0
   19.7747    0.4293    0.0000 O   0  0
   19.7729   -1.2207    0.0000 O   0  0
   18.3449   -2.0411    0.0000 O   0  0
   16.9169   -1.2207    0.0000 O   0  0
   16.9127    1.2550    0.0000 O   0  0
   16.1960    1.6678    0.0000 S   0  0
   16.1936    2.4933    0.0000 N   0  0
   15.3915    1.4520    0.0000 O   0  0
   15.9765    0.8712    0.0000 O   0  0
   20.4891    0.0165    0.0000 C   0  0
   21.2058    0.4253    0.0000 O   0  0
   20.4867   -0.8090    0.0000 C   0  0
   19.7717   -2.0463    0.0000 C   0  0
   20.4867   -2.4580    0.0000 O   0  0
   19.0556   -2.4560    0.0000 C   0  0
   17.6294   -2.4519    0.0000 C   0  0
   17.6294   -3.2775    0.0000 O   0  0
   16.9138   -2.0411    0.0000 C   0  0
   16.2008   -0.8069    0.0000 C   0  0
   15.4900   -1.2228    0.0000 O   0  0
   16.1996    0.0187    0.0000 C   0  0
   21.1969   -1.2218    0.0000 C   0  0
   19.0524   -3.2775    0.0000 C   0  0
   16.2035   -2.4537    0.0000 C   0  0
   16.9104    0.4304    0.0000 C   0  0
   15.4876    0.4283    0.0000 C   0  0
   21.1945   -2.0432    0.0000 C   0  0
   19.7622   -3.6910    0.0000 C   0  0
   15.4911   -2.0447    0.0000 C   0  0
   14.7768    0.0166    0.0000 C   0  0
  1  6  1  0
 16 18  1  0
  3  9  1  1
  8 19  1  0
  2  3  1  0
 19 20  2  0
  2 10  1  6
 19 21  1  0
  1 31  1  1
  9 22  1  0
  3  4  1  0
 22 23  2  0
 31 11  1  0
 22 24  1  0
  4  5  1  0
 10 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 18 28  1  0
 21 29  1  0
 12 14  2  0
 24 30  1  0
  5  7  1  1
 12 15  2  0
 27 32  1  0
  1  2  1  0
 28 33  1  0
  7 16  1  0
 29 34  1  0
  4  8  1  6
 30 35  1  0
 16 17  2  0
 32 36  1  0
M  END

><pIC50 value against TTDS00306>
6.94309514866353

><pIC50 value against TTDR01224>
5.24872089601666

$$$$

          11280715472D 1   1.00000     0.00000     0

 51 58  0     0  0            999 V2000
    4.7292   -2.5542    0.0000 Zn  0  0  0  0  0  0           0  0  0
    2.5542   -1.7542    0.0000 N   0  3  0  0  0  0           0  0  0
    6.1667   -3.1042    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2167   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0667   -6.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0417   -1.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5792   -3.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7292   -1.7292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3500    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -7.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 25  1  0     0  0
  9 24  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 22  1  0     0  0
 19 23  1  0     0  0
 20  3  1  0     0  0
 21  2  1  0     0  0
 22 15  1  0     0  0
 23 14  2  0     0  0
 24 41  1  0     0  0
 25 40  2  0     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28  8  2  0     0  0
 29  8  2  0     0  0
 30  9  2  0     0  0
 31  9  2  0     0  0
 32 14  1  0     0  0
 33 15  2  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 20  2  0     0  0
 37 20  1  0     0  0
 38 21  1  0     0  0
 39 21  2  0     0  0
 40 39  1  0     0  0
 41 37  2  0     0  0
 42 38  2  0     0  0
 43 36  1  0     0  0
 44 22  2  0     0  0
 45 23  1  0     0  0
 46 33  1  0     0  0
 47 32  2  0     0  0
 48 47  1  0     0  0
 49 46  2  0     0  0
 50 47  1  0     0  0
 51 46  1  0     0  0
 12  7  1  0     0  0
  6 13  1  0     0  0
 43 24  2  0     0  0
 42 25  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 45 48  2  0     0  0
 44 49  1  0     0  0
M  CHG  2   2   1   3   1
M  END

><pIC50 value against TTDS00306>
8.25963731050576

><pIC50 value against TTDR01224>
8

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7292   -6.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -6.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7875   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    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  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  1  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 16  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
  7  8  2  0     0  0
 25 14  2  0     0  0
M  CHG  2   9   1  15  -1
M  END

><pIC50 value against TTDS00306>
6.97061622231479

><pIC50 value against TTDR01224>
6.82390874094432

$$$$

  SciTegic11161111432D

 40 41  0  0  0  0            999 V2000
    6.3542  -14.5542    0.0000 O   0  0
    6.7708  -15.2708    0.0000 S   0  0
    7.1832  -14.5517    0.0000 O   0  0
    1.3583  -15.7958    0.0000 O   0  0
    1.7750  -16.5125    0.0000 S   0  0
    2.1873  -15.7933    0.0000 O   0  0
   -4.6542  -21.8750    0.0000 N   0  0
   -3.9397  -21.4625    0.0000 C   0  0  2  0  0  0
   -3.2252  -21.8750    0.0000 C   0  0
   -2.5108  -21.4625    0.0000 O   0  0
   -3.2252  -22.7000    0.0000 O   0  0
   -3.9397  -20.6375    0.0000 C   0  0
   -3.2252  -20.2250    0.0000 C   0  0
   -3.2252  -19.4000    0.0000 C   0  0
   -2.5108  -18.9875    0.0000 C   0  0
   -2.5108  -18.1625    0.0000 N   0  0
   -1.7963  -17.7500    0.0000 C   0  0
   -1.7963  -16.9250    0.0000 S   0  0
   -1.0818  -18.1625    0.0000 N   0  0
   -0.3673  -17.7500    0.0000 C   0  0
   -3.9397  -23.1125    0.0000 B   0  0
   -3.9397  -23.9375    0.0000 C   0  0
   -4.6542  -22.7000    0.0000 C   0  0
   -5.3686  -23.1125    0.0000 C   0  0
   -4.6542  -24.3500    0.0000 C   0  0
    0.3470  -18.1649    0.0000 C   0  0
    1.0610  -17.7530    0.0000 C   0  0
    1.0614  -16.9272    0.0000 C   0  0
    0.3419  -16.5148    0.0000 C   0  0
   -0.3691  -16.9290    0.0000 C   0  0
    2.4904  -16.9253    0.0000 N   0  0
    3.2047  -16.5126    0.0000 C   0  0
    3.9193  -16.9249    0.0000 C   0  0
    4.6337  -16.5122    0.0000 C   0  0
    5.3443  -16.9258    0.0000 C   0  0
    6.0582  -16.5138    0.0000 C   0  0
    6.0584  -15.6879    0.0000 C   0  0
    5.3388  -15.2758    0.0000 C   0  0
    4.6279  -15.6902    0.0000 C   0  0
    7.4873  -15.6856    0.0000 N   0  0
  8 12  1  1
 21 22  1  0
  6  5  2  0
 21 23  1  0
 12 13  1  0
 23 24  1  0
  7  8  1  0
 22 25  1  0
 13 14  1  0
 20 26  2  0
 26 27  1  0
 14 15  1  0
 27 28  2  0
  8  9  1  0
 28 29  1  0
 15 16  1  0
 29 30  2  0
 30 20  1  0
 28  5  1  0
  2  1  2  0
  5 31  1  0
 16 17  1  0
 31 32  1  0
  9 10  2  0
 32 33  1  0
 17 18  2  0
 33 34  1  0
  3  2  2  0
 34 35  2  0
 17 19  1  0
 35 36  1  0
  9 11  1  0
 36 37  2  0
 19 20  1  0
 37 38  1  0
  5  4  2  0
 38 39  2  0
 39 34  1  0
 37  2  1  0
 11 21  1  0
  2 40  1  0
M  END

><pIC50 value against TTDS00306>
7.65560772631489

><pIC50 value against TTDR01224>
8.16749108729376

$$$$

  SciTegic05161214222D

 58 60  0  0  0  0            999 V2000
    1.6385   -3.5279    0.0000 C   0  0
    1.6409   -4.3523    0.0000 C   0  0
    2.3531   -4.7653    0.0000 C   0  0
    3.0720   -4.3516    0.0000 C   0  0
    3.0677   -3.5224    0.0000 C   0  0
    2.3504   -3.1150    0.0000 C   0  0
    0.9267   -3.1156    0.0000 N   0  0
    0.2109   -3.5284    0.0000 C   0  0
   -0.5009   -3.1161    0.0000 N   0  0
    0.2112   -4.3534    0.0000 S   0  0
    3.7847   -4.7665    0.0000 S   0  0
    4.4995   -4.3523    0.0000 N   0  0
    3.3668   -5.4741    0.0000 O   0  0
    4.1918   -5.4741    0.0000 O   0  0
   -0.5012   -2.2911    0.0000 C   0  0  2  0  0  0
    0.2155   -1.8722    0.0000 O   0  0
    0.2182   -1.0527    0.0000 C   0  0  1  0  0  0
   -0.4950   -0.6346    0.0000 C   0  0  2  0  0  0
   -1.2135   -1.0455    0.0000 C   0  0  1  0  0  0
   -1.2146   -1.8744    0.0000 C   0  0  1  0  0  0
   -1.9329   -2.2825    0.0000 O   0  0
   -1.9274   -0.6295    0.0000 O   0  0
   -0.4947    0.1904    0.0000 O   0  0
    0.9321   -0.6398    0.0000 C   0  0
    1.6458   -1.0562    0.0000 O   0  0
   -2.6463   -1.8698    0.0000 C   0  0
   -3.3605   -2.2779    0.0000 O   0  0
   -2.6412   -1.0448    0.0000 C   0  0
   -1.9234    0.1955    0.0000 C   0  0
    1.6414   -1.8812    0.0000 C   0  0
    2.3550   -2.2975    0.0000 C   0  0
    0.9274   -2.2898    0.0000 O   0  0
   -1.2056    0.6045    0.0000 O   0  0
   -2.6373    0.6072    0.0000 C   0  0
    0.2233    0.5991    0.0000 C   0  0  2  0  0  0
    0.9315    0.1840    0.0000 O   0  0
    1.6463    0.5915    0.0000 C   0  0  1  0  0  0
    1.6530    1.4128    0.0000 C   0  0  1  0  0  0
    0.9396    1.8325    0.0000 C   0  0  1  0  0  0
    0.2195    1.4225    0.0000 C   0  0  1  0  0  0
   -0.4948    1.8377    0.0000 O   0  0
    0.9442    2.6575    0.0000 O   0  0
    2.3693    1.8216    0.0000 O   0  0
    2.3576    0.1711    0.0000 C   0  0
    2.3526   -0.6539    0.0000 O   0  0
   -0.4925    1.0116    0.0000 H   0  0
   -0.4924    2.6627    0.0000 C   0  0
   -1.2057    3.0772    0.0000 O   0  0
    0.2232    3.0731    0.0000 C   0  0
    1.6609    3.0660    0.0000 C   0  0
    1.6654    3.8910    0.0000 O   0  0
    2.3731    2.6496    0.0000 C   0  0
    3.0816    1.4055    0.0000 C   0  0
    3.7982    1.8144    0.0000 O   0  0
    3.0775    0.5805    0.0000 C   0  0
    3.0645   -1.0707    0.0000 C   0  0
    3.0595   -1.8957    0.0000 O   0  0
    3.7815   -0.6625    0.0000 C   0  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15  9  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 18 23  1  6
 17 24  1  1
 24 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 29 33  2  0
 29 34  1  0
 35 23  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 39 42  1  1
 38 43  1  1
 37 44  1  1
 44 45  1  0
 35 46  1  6
 41 47  1  0
  1  2  2  0
 47 48  2  0
  2  3  1  0
 47 49  1  0
  3  4  2  0
 42 50  1  0
  4  5  1  0
 50 51  2  0
  5  6  2  0
 50 52  1  0
  6  1  1  0
 43 53  1  0
  1  7  1  0
 53 54  2  0
  7  8  1  0
 53 55  1  0
  8  9  1  0
 45 56  1  0
  8 10  2  0
 56 57  2  0
  4 11  1  0
 56 58  1  0
M  END

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR01224>
7

$$$$

  CDK    9/16/09,10:8

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.0897   -6.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -7.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -7.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -7.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -5.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -5.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -7.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -6.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -8.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -8.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -9.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339  -10.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -9.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -8.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -7.5405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -7.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -6.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -8.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302  -10.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148  -11.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420  -11.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 18 25  1  0  0  0  0 
M  CHG  1  25   1
M  CHG  1  27  -1
M  END

><pIC50 value against TTDS00306>
6.22184874961636

><pIC50 value against TTDR01224>
6.48148606012211

$$$$

          11280715452D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    0.4917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250    1.7208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4917   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    2.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.3125    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9417    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  9  1  0     0  0
 14 31  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21  8  1  0     0  0
 22 26  2  0     0  0
 23  9  2  0     0  0
 24 12  1  0     0  0
 25  4  1  0     0  0
 26 33  1  0     0  0
 27 13  2  0     0  0
 28 12  2  0     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 37  2  0     0  0
 32 35  1  0     0  0
 33 15  2  0     0  0
 34 13  1  0     0  0
 35 21  2  0     0  0
 36 38  2  0     0  0
 37 38  1  0     0  0
 38 41  1  0     0  0
 39 28  1  0     0  0
 40 32  1  0     0  0
 41 39  1  0     0  0
  6  2  1  0     0  0
 32 16  2  0     0  0
 23 26  1  0     0  0
 18 10  2  0     0  0
 30 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
5.88605664769316

$$$$

          11280715462D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    6.8625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2875   -2.4625    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7458   -0.8875    0.0000 B   0  0  0  0  0  0           0  0  0
    6.0417   -1.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4958   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8708   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0625   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.6833    0.0708    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8292   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -1.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7125   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000    0.7958    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 16  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 21  2  0     0  0
 15  2  1  0     0  0
 16 27  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21 30  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24  3  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 32  1  0     0  0
 28 31  2  0     0  0
 29 22  1  0     0  0
 30 34  1  0     0  0
 31 29  1  0     0  0
 32 29  2  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 12  1  0     0  0
 38 13  1  0     0  0
 11  6  2  0     0  0
 30 33  2  0     0  0
 28 16  1  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
7.46852108295774

$$$$

  SciTegic01161211232D

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0
    0.8250    0.0000    0.0000 N   0  0
   -0.0083    0.8250    0.0000 O   0  0
   -0.0083   -0.8167    0.0000 O   0  0
   -0.8208    0.0083    0.0000 N   0  0
  2  1  1  0
  3  1  2  0
  4  1  2  0
  5  1  1  0
M  END

><pIC50 value against TTDS00306>
8.94692155651658

><pIC50 value against TTDR01224>
9.50863830616573

$$$$

  SciTegic04151115542D

 26 28  0  0  0  0            999 V2000
    1.0259   -3.0555    0.0000 C   0  0
    0.2020   -3.0502    0.0000 C   0  0
   -0.2127   -3.7600    0.0000 C   0  0
    0.1953   -4.4756    0.0000 C   0  0
    1.0224   -4.4769    0.0000 C   0  0
    1.4335   -3.7665    0.0000 C   0  0
    2.2593   -3.7683    0.0000 S   0  0
    2.6707   -4.4842    0.0000 N   0  0
    2.4690   -2.9652    0.0000 O   0  0
    3.0821   -3.7660    0.0000 O   0  0
   -1.0380   -3.7530    0.0000 N   0  0
   -1.7530   -3.3396    0.0000 C   0  0
   -2.4685   -3.7519    0.0000 N   0  0
   -1.7523   -2.5138    0.0000 O   0  0
   -3.1832   -3.3384    0.0000 C   0  0
   -3.1807   -2.5124    0.0000 C   0  0
   -3.8947   -2.0990    0.0000 C   0  0
   -4.6112   -2.5113    0.0000 C   0  0
   -4.6092   -3.3414    0.0000 C   0  0
   -3.8946   -3.7511    0.0000 C   0  0
   -3.8889   -4.5795    0.0000 C   0  0
   -4.6047   -4.9936    0.0000 C   0  0
   -4.6029   -5.8186    0.0000 C   0  0
   -3.8862   -6.2305    0.0000 C   0  0
   -3.1697   -5.8114    0.0000 C   0  0
   -3.1750   -4.9877    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
  2  3  1  0
 21 22  2  0
  3 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 21  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00306>
8.01322826573375

><pIC50 value against TTDR01224>
5.93181413825384

$$$$

  SciTegic01091216402D

 31 33  0  0  0  0            999 V2000
   -3.0833  -15.1333    0.0000 O   0  0
   -2.6667  -15.8500    0.0000 S   0  0
   -2.2543  -15.1308    0.0000 O   0  0
    0.7750  -11.7875    0.0000 O   0  0
    1.4917  -12.2000    0.0000 S   0  0
    1.4906  -11.3731    0.0000 O   0  0
    0.2583  -14.3389    0.0000 C   0  0
    1.0815  -14.3401    0.0000 C   0  0
    1.4923  -13.6289    0.0000 C   0  0
    1.0810  -12.9160    0.0000 C   0  0
    0.2547  -12.9189    0.0000 C   0  0
   -0.1524  -13.6307    0.0000 C   0  0
   -0.1544  -15.0535    0.0000 N   0  0
   -0.9793  -15.0489    0.0000 C   0  0
   -1.2372  -15.8314    0.0000 C   0  0
   -0.5726  -16.3204    0.0000 N   0  0
    0.0970  -15.8385    0.0000 N   0  0
   -1.9456  -16.2542    0.0000 C   0  0
   -3.3744  -16.2750    0.0000 C   0  0  2  0  0  0
   -4.0974  -15.8681    0.0000 O   0  0
   -4.8037  -16.2874    0.0000 C   0  0  1  0  0  0
   -4.7960  -17.1127    0.0000 C   0  0  1  0  0  0
   -4.0758  -17.5170    0.0000 C   0  0  1  0  0  0
   -3.3632  -17.0960    0.0000 C   0  0  1  0  0  0
   -4.0666  -18.3419    0.0000 O   0  0
   -5.5226  -15.8826    0.0000 C   0  0
   -2.6439  -17.4999    0.0000 O   0  0
   -5.5060  -17.5328    0.0000 O   0  0
   -5.5315  -15.0576    0.0000 O   0  0
   -1.4609  -14.3791    0.0000 I   0  0
    2.3174  -12.1996    0.0000 N   0  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  2  0
 15 18  1  0
 18  2  1  0
  3  2  2  0
 19  2  1  1
 19 20  1  0
 10 11  1  0
  5  4  2  0
 11 12  2  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  1
  8  9  1  0
 26 29  1  0
  2  1  2  0
 14 30  1  0
 10  5  1  0
 14 15  2  0
  5 31  1  0
M  END

><pIC50 value against TTDS00306>
7.42136079003193

><pIC50 value against TTDR01224>
5.42829116819131

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    4.7375  -12.1042    0.0000 N   0  3  0  0  0  0           0  0  0
    3.3000   -7.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4500  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042  -12.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000  -11.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    2.4750   -7.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542  -12.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500  -10.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917  -12.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542  -10.4625    0.0000 I   0  0  0  0  0  0           0  0  0
    4.0167  -10.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542  -13.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750  -10.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  9  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21  2  1  0     0  0
 22  7  2  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
  8  6  2  0     0  0
M  CHG  2   1   1  13  -1
M  END

><pIC50 value against TTDS00306>
7.30980391997149

><pIC50 value against TTDR01224>
6.09151498112135

$$$$

  SciTegic02211115552D

 35 38  0  0  0  0            999 V2000
   17.8236   -1.9250    0.0000 C   0  0
   17.8224   -2.7523    0.0000 C   0  0
   18.5372   -3.1652    0.0000 C   0  0
   19.2537   -2.7519    0.0000 C   0  0
   19.2508   -1.9213    0.0000 C   0  0
   18.5354   -1.5122    0.0000 C   0  0
   19.9688   -3.1632    0.0000 I   0  0
   18.5288   -0.6829    0.0000 N   0  0
   19.1948   -0.1961    0.0000 N   0  0
   18.9375    0.5878    0.0000 C   0  0
   18.1125    0.5853    0.0000 C   0  0
   17.8599   -0.2000    0.0000 C   0  0
   17.0800   -0.4577    0.0000 C   0  0
   16.4653    0.0943    0.0000 C   0  0
   15.6821   -0.1624    0.0000 C   0  0
   15.5124   -0.9707    0.0000 C   0  0
   16.1321   -1.5217    0.0000 C   0  0
   16.9129   -1.2621    0.0000 C   0  0
   17.6256    1.2513    0.0000 C   0  0
   17.9589    2.0060    0.0000 O   0  0
   16.8054    1.1627    0.0000 O   0  0
   16.3185    1.8287    0.0000 C   0  0
   15.4983    1.7400    0.0000 C   0  0
   19.4204    1.2567    0.0000 C   0  0
   20.2411    1.1729    0.0000 N   0  0
   20.7240    1.8418    0.0000 C   0  0
   21.5488    1.8499    0.0000 N   0  0
   21.8013    2.6353    0.0000 N   0  0
   21.1324    3.1182    0.0000 C   0  0
   20.4664    2.6313    0.0000 S   0  0
   19.0826    2.0094    0.0000 O   0  0
   21.1300    3.9432    0.0000 S   0  0
   21.8432    4.3588    0.0000 N   0  0
   20.3292    3.7333    0.0000 O   0  0
   20.7125    4.6625    0.0000 O   0  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
  9 10  2  0
 11 19  1  0
  4  5  1  0
 19 20  2  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  8  9  1  0
 22 23  1  0
 10 11  1  0
 10 24  1  0
 12  8  1  0
 24 25  1  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
   17.4527   -3.9125    0.0000 C   0  0
   17.4516   -4.7398    0.0000 C   0  0
   18.1664   -5.1527    0.0000 C   0  0
   18.1646   -3.4997    0.0000 C   0  0
   18.8800   -3.9088    0.0000 C   0  0
   18.8802   -4.7399    0.0000 C   0  0
   19.6707   -4.9965    0.0000 N   0  0
   20.1590   -4.3240    0.0000 C   0  0
   19.6698   -3.6526    0.0000 C   0  0
   20.0801   -2.9385    0.0000 C   0  0
   20.9062   -2.9379    0.0000 C   0  0
   21.3169   -2.2233    0.0000 C   0  0
   20.9027   -1.5088    0.0000 C   0  0
   20.0734   -1.5134    0.0000 C   0  0
   19.6664   -2.2286    0.0000 C   0  0
   20.9840   -4.3233    0.0000 C   0  0
   21.3971   -5.0374    0.0000 N   0  0
   21.3959   -3.6085    0.0000 O   0  0
   22.2221   -5.0367    0.0000 N   0  3
   16.7382   -3.5001    0.0000 S   0  0
   16.0238   -3.9128    0.0000 N   0  0
   16.1500   -2.9125    0.0000 O   0  0
   17.3208   -2.9125    0.0000 O   0  0
   22.6305   -5.7509    0.0000 C   0  0
   23.4548   -5.7506    0.0000 C   0  0
   23.8675   -5.0352    0.0000 C   0  0
   23.4500   -4.3187    0.0000 C   0  0
   22.6271   -4.3226    0.0000 C   0  0
   22.2167   -6.4646    0.0000 C   0  0
   22.2102   -3.6107    0.0000 C   0  0
   24.6925   -5.0334    0.0000 C   0  0
   19.6567   -0.8014    0.0000 Cl  0  0
   24.9392   -1.7517    0.0000 Cl  0  0
   24.3537   -1.1662    0.0000 O   0  0
   25.5204   -1.1662    0.0000 O   0  0
   24.3537   -2.3329    0.0000 O   0  0
   25.5204   -2.3329    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 14 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.18045606445813

><pIC50 value against TTDR01224>
7.49757288001557

$$$$

  SciTegic01161211222D

 21 22  0  0  0  0            999 V2000
   -5.1284    0.9830    0.0000 C   0  0
   -5.1296    0.1559    0.0000 C   0  0
   -4.4150   -0.2568    0.0000 C   0  0
   -3.6989    0.1564    0.0000 C   0  0
   -3.7018    0.9866    0.0000 C   0  0
   -4.4168    1.3955    0.0000 C   0  0
   -5.8441   -0.2558    0.0000 N   0  0
   -2.9891    1.4016    0.0000 S   0  0
   -2.2734    0.9920    0.0000 N   0  0
   -3.5777    1.9909    0.0000 O   0  0
   -2.4073    1.9909    0.0000 O   0  0
   -1.5607    1.4071    0.0000 C   0  0
   -0.7711    1.1735    0.0000 N   0  0
   -0.3074    1.8554    0.0000 N   0  0
   -0.8128    2.5063    0.0000 C   0  0
   -1.5885    2.2280    0.0000 S   0  0
   -0.4937    0.3969    0.0000 C   0  0
   -0.3895    3.2141    0.0000 S   0  0
    0.4350    3.2015    0.0000 N   0  0
   -1.2167    3.2147    0.0000 O   0  0
   -0.6109    4.0220    0.0000 O   0  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  9 12  2  0
 12 13  1  0
  6  1  1  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  5  8  1  0
 13 17  1  0
 15 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
  8 10  2  0
 18 21  2  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
9

$$$$

          11280715042D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    1.5875   -4.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5750   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -1.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1167   -1.5542    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  7  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
5.11918640771921

$$$$

          11280715442D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.7917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4500   -1.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9917   -1.0625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958    0.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6750    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9708    1.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9542   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1500    0.7500    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1000   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4708   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5500    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1000    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6000    1.7625    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 18  1  0     0  0
 10 12  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 26  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 27  1  0     0  0
 19  9  1  0     0  0
 20  3  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 15  1  0     0  0
  5  8  2  0     0  0
 29 27  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
9.22184874961636

$$$$

          11280715452D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.6000   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2500   -1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8000   -1.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3500   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4875    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958    0.2458    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2583   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3458    0.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9042   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1583    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2958    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3750    1.5833    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17 23  1  0     0  0
 18  9  1  0     0  0
 19  3  1  0     0  0
 20 29  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 26  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
  5  8  2  0     0  0
 27 23  2  0     0  0
 28 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.23657200643706

$$$$

  SciTegic05161214222D

 28 29  0  0  0  0            999 V2000
   12.1416   -5.0786    0.0000 C   0  0
   12.1404   -5.9059    0.0000 C   0  0
   12.8552   -6.3187    0.0000 C   0  0
   13.5716   -5.9054    0.0000 C   0  0
   13.5687   -5.0749    0.0000 C   0  0
   12.8534   -4.6659    0.0000 C   0  0
   14.2866   -6.3167    0.0000 S   0  0
   15.0004   -5.9032    0.0000 N   0  0
   13.8679   -7.0285    0.0000 O   0  0
   14.6928   -7.0285    0.0000 O   0  0
   10.7124   -3.4290    0.0000 N   0  0
    9.9981   -3.8417    0.0000 C   0  0
    9.2835   -3.4293    0.0000 N   0  0
    9.9983   -4.6667    0.0000 S   0  0
    9.2833   -2.6044    0.0000 C   0  0  2  0  0  0
   10.0011   -2.1877    0.0000 O   0  0
   10.0029   -1.3664    0.0000 C   0  0  1  0  0  0
    9.2902   -0.9502    0.0000 C   0  0  2  0  0  0
    8.5741   -1.3616    0.0000 C   0  0  1  0  0  0
    8.5706   -2.1892    0.0000 C   0  0  1  0  0  0
    7.8545   -2.5988    0.0000 O   0  0
    7.8609   -0.9469    0.0000 O   0  0
    9.2931   -0.1253    0.0000 O   0  0
   10.7187   -0.9564    0.0000 C   0  0
   11.4316   -1.3715    0.0000 O   0  0
   11.4268   -3.8413    0.0000 N   0  0
   11.4270   -4.6663    0.0000 C   0  0
   10.7128   -5.0789    0.0000 O   0  0
  4  7  1  0
 15 13  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  6
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 11 26  1  0
  1  2  2  0
 26 27  1  0
 27  1  1  0
 12 14  2  0
 27 28  2  0
M  END

><pIC50 value against TTDS00306>
6.27984069659404

><pIC50 value against TTDR01224>
5.10347378251045

$$$$

          11290714372D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    7.4044  -12.0237    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4044  -12.8492    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1170  -13.2599    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8298  -12.8492    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8298  -12.0237    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1170  -11.6130    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5425  -13.2599    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1170  -14.0853    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875  -13.2599    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5425  -11.6130    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2551  -12.0237    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9720  -11.6130    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7231  -11.9491    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2737  -11.3353    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8631  -10.6227    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0565  -10.7901    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1992   -9.8674    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0178   -9.7829    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3539   -9.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8672   -8.3610    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0484   -8.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7124   -9.2008    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2032   -7.6100    0.0000 S   0  0  3  0  0  0           0  0  0
   12.4521   -7.2739    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5393   -6.8589    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9585   -7.9461    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  4  7  1  1     0  0
  3  8  1  6     0  0
  2  9  1  6     0  0
  5 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 15 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 20 23  1  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR01224>
8.07058107428571

$$$$

          11280714552D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    7.7292   -3.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3667   -1.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0792   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3542   -2.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8417   -2.6625    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6042   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -1.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0667   -3.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9625   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -1.3417    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
    3.8792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -4.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -3.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -3.9875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.5417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.3542   -3.5542    0.0000 H   0  0  0  0  0  0           0  0  0
    0.0667   -4.8667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7 26  1  1     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 20  1  0     0  0
 20 23  1  0     0  0
 21  1  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24  8  1  0     0  0
 25 19  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 19  1  0     0  0
  2 29  1  1     0  0
 30 13  1  0     0  0
 31 30  1  0     0  0
  3 32  1  1     0  0
 31 33  1  6     0  0
 34  9  1  0     0  0
 35 34  2  0     0  0
 36 35  1  0     0  0
 26 37  1  6     0  0
  5 38  1  6     0  0
  4 39  1  6     0  0
  8 40  1  1     0  0
 36 23  2  0     0  0
 12  4  1  0     0  0
  5  6  1  0     0  0
 22  8  1  0     0  0
 31 24  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.67778070526608

><pIC50 value against TTDR01224>
5.02227639471115

$$$$

          11280715312D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7250   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    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  1  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 18  1  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14 11  2  0     0  0
 15  6  1  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 23  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21  5  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280714582D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.0167    0.3625    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0042   -3.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0167   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2917   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4167   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7167   -3.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 20  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17 18  1  0     0  0
 18  9  2  0     0  0
 19 23  1  0     0  0
 20 24  2  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
  6 17  2  0     0  0
  8 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    8.4667   -3.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0375   -7.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -8.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -7.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -7.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -8.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -8.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -4.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -9.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -9.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167  -10.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542  -10.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 19 18  1  0     0  0
  3  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.78781239559604

><pIC50 value against TTDR01224>
6.21253952548158

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 36  0     0  0            999 V2000
    0.9750   -4.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9792   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6917   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5875   -5.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4167   -5.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5375   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -6.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7375   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4625   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -6.5542    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  3  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 20  1  0     0  0
  9 21  1  0     0  0
 10 19  1  0     0  0
 11  1  1  0     0  0
 12 15  1  0     0  0
 13 30  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  8  2  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22  8  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25  2  1  0     0  0
 26  3  1  0     0  0
 27 34  1  0     0  0
 28 31  1  0     0  0
 29 12  1  0     0  0
 30 32  1  0     0  0
 31 29  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 33  1  0     0  0
 35 25  2  0     0  0
 36 35  1  0     0  0
 26 36  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.69897000433602

><pIC50 value against TTDR01224>
5.05060999335509

$$$$

          11280715122D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    2.9042   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2667   -0.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4375   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -0.3000    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13 15  1  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.35654732351381

><pIC50 value against TTDR01224>
6.35654732351381

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
    4.9868   -4.2212    0.0000 S   0  0
    5.5397   -3.6089    0.0000 O   0  0
    4.7330   -3.4362    0.0000 O   0  0
    1.9113   -3.4135    0.0000 S   0  0
    1.1986   -2.9981    0.0000 O   0  0
    1.1952   -3.8231    0.0000 O   0  0
    2.3267   -2.7010    0.0000 C   0  0
    1.9172   -1.9849    0.0000 C   0  0  2  0  0  0
    2.3348   -1.2736    0.0000 C   0  0
    1.9288   -0.5598    0.0000 C   0  0
    1.1038   -0.5521    0.0000 C   0  0
    0.6863   -1.2645    0.0000 C   0  0
    1.0939   -1.9845    0.0000 C   0  0
    3.1595   -1.2793    0.0000 O   0  0
    1.3294   -1.3970    0.0000 C   0  0
    0.5297   -1.6094    0.0000 C   0  0
    0.7421   -1.9800    0.0000 C   0  0
    3.1203   -5.2589    0.0000 N   0  0
    3.9450   -5.2589    0.0000 N   0  0
    4.2018   -4.4750    0.0000 C   0  0
    3.5327   -3.9884    0.0000 S   0  0
    2.8679   -4.4750    0.0000 C   0  0
    2.6346   -5.9255    0.0000 C   0  0
    2.0832   -4.2204    0.0000 N   0  0
    5.5991   -4.7741    0.0000 N   0  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
  8 15  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  4  6  2  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  7  1  0
 19 20  2  0
 20 21  1  0
 18 23  1  0
 21 22  1  0
 22 18  1  0
 18 19  1  0
  8  7  1  6
 22 24  2  0
 24  4  1  0
 20  1  1  0
  8  9  1  0
  1 25  1  0
M  END

><pIC50 value against TTDS00306>
5.75129126439908

><pIC50 value against TTDR01224>
5.28017171374567

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    9.9792   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1292   -2.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8292   -3.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1167   -3.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5917   -3.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3542   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8917   -2.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8292   -4.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3667   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.4417    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
    2.3542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4292   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -1.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9125   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -4.3292    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1167   -4.3417    0.0000 H   0  0  0  0  0  0           0  0  0
    0.8292   -5.6542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7 23  1  1     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 24  1  0     0  0
 19  1  1  0     0  0
 20 15  1  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 27  1  0     0  0
 24 34  1  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 28  1  0     0  0
 28 18  1  0     0  0
  2 29  1  1     0  0
 30 13  1  0     0  0
 31 35  2  0     0  0
 32 30  1  0     0  0
  3 33  1  1     0  0
 34 31  1  0     0  0
 35 26  1  0     0  0
 36 25  2  0     0  0
 32 37  1  6     0  0
 23 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  8 41  1  1     0  0
 31 36  1  0     0  0
 12  4  1  0     0  0
  5  6  1  0     0  0
 20  8  1  0     0  0
 32 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.03621217265444

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.6667    0.6625    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.6333    0.6583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9542    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4625    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8083    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.4125    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  7  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  4  2  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 22  1  0     0  0
 24  6  2  0     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 23 21  2  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
5.46852108295775

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    6.5292    0.4208    0.0000 N   0  3  0  0  0  0           0  0  0
    9.8417    0.3958    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0875   -2.6125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1167    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    9.8542    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6792    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9 19  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
  7  6  1  0     0  0
 20  9  1  0     0  0
 29 31  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
5.22184874961636

$$$$

          11280715192D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    0.4000   -1.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -7.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1167   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -8.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -9.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 15  1  0     0  0
 12  9  2  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.07365755337435

><pIC50 value against TTDR01224>
5.88605664769316

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -1.3458   -1.3417    0.0000 B   0  0  0  0  0  0           0  0  0
    5.7167   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8583   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8000   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958   -1.8042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6333   -0.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 21  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 18  2  0     0  0
 14  2  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 23  1  0     0  0
 21 24  2  0     0  0
 22  9  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
  6  5  1  0     0  0
 19 13  1  0     0  0
 20 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.2839966563652

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

  SciTegic12011114592D

 43 48  0  0  0  0            999 V2000
   14.7773    1.6489    0.0000 O   0  0
   13.9820    1.8612    0.0000 S   0  0
   14.1958    1.0663    0.0000 O   0  0
   10.0327    1.0458    0.0000 C   0  0
   10.7006    1.5293    0.0000 N   0  0
   10.4448    2.3158    0.0000 C   0  0
    7.8889    0.6246    0.0000 C   0  0
    7.8877   -0.2022    0.0000 C   0  0
    8.6021   -0.6148    0.0000 C   0  0
    8.6003    1.0371    0.0000 C   0  0
    9.3151    0.6283    0.0000 C   0  0
    9.3139   -0.2043    0.0000 C   0  0
   10.0304   -0.6193    0.0000 O   0  0
   10.7537    0.6262    0.0000 C   0  0
   10.7525   -0.2022    0.0000 C   0  0
   11.4681   -0.6157    0.0000 C   0  0
   12.1855   -0.2020    0.0000 C   0  0
   12.1827    0.6296    0.0000 C   0  0
   11.4666    1.0393    0.0000 C   0  0
   12.9000   -0.6132    0.0000 N   0  0
   12.9012   -1.4376    0.0000 C   0  0
   13.6134   -0.2000    0.0000 C   0  0
   13.6157   -1.8488    0.0000 C   0  0
   14.3280   -0.6111    0.0000 C   0  0
    7.1734   -0.6139    0.0000 N   0  0
    6.4598   -0.2011    0.0000 C   0  0
    5.7455   -0.6127    0.0000 C   0  0
    7.1728   -1.4383    0.0000 C   0  0
    6.4585   -1.8499    0.0000 C   0  0
    9.3654    1.5298    0.0000 C   0  0
    9.6236    2.3154    0.0000 C   0  0
    9.0730    2.9298    0.0000 C   0  0
    8.2639    2.7598    0.0000 C   0  0
    8.0085    1.9699    0.0000 C   0  0
    8.5609    1.3590    0.0000 C   0  0
   11.5203    1.6113    0.0000 C   0  0
   12.0024    0.9383    0.0000 C   0  0
   12.8241    1.0217    0.0000 C   0  0
   13.1637    1.7764    0.0000 C   0  0
   12.6752    2.4487    0.0000 C   0  0
   11.8553    2.3621    0.0000 C   0  0
   10.9291    2.9829    0.0000 O   0  0
   14.3205    2.6135    0.0000 N   0  0
 17 20  1  0
 11 10  2  0
 20 21  1  0
 10  7  1  0
 20 22  1  0
 11 12  1  0
 21 23  1  0
  4  5  1  0
 22 24  1  0
  5  6  1  0
  8 25  1  0
  6 31  1  0
 25 26  1  0
 11  4  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
 13 15  1  0
 28 29  1  0
 14  4  1  0
 30  4  1  0
 30 31  2  0
 31 32  1  0
 14 15  2  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
  2  1  2  0
  5 36  1  0
 16 17  2  0
 36 37  2  0
  8  9  1  0
 37 38  1  0
 17 18  1  0
 38 39  2  0
  9 12  2  0
 39 40  1  0
 18 19  2  0
 40 41  2  0
 41 36  1  0
 19 14  1  0
  6 42  2  0
 39  2  1  0
  3  2  2  0
  2 43  1  0
M  END

><pIC50 value against TTDS00306>
6.5543957967264

><pIC50 value against TTDR01224>
6.29073003902417

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    1.7000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6667   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8875   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7042   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4000   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3917   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -4.7542    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  2  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10 20  1  0     0  0
 11 10  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 10  1  0     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
 21  8  2  0     0  0
 22 12  2  0     0  0
 23 11  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 11  2  0     0  0
 30 12  1  0     0  0
 31 23  2  0     0  0
 32 22  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
  3  7  1  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.3417   -9.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6250   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -2.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6250   -7.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -7.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -9.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7750   -9.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8875   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2375   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -6.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -9.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167  -10.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -10.3667    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  8  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8 16  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
  5  7  2  0     0  0
 15  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.20760831050175

><pIC50 value against TTDR01224>
6.88605664769316

$$$$

          11280715392D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    6.4500   -7.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3667   -8.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7792   -4.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5542   -8.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2542   -7.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -7.9875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7000   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250   -8.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -8.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1417   -9.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -9.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -8.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8625   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0917   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542  -10.2292    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  2  1  0     0  0
  1  5  1  1     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 12  1  0     0  0
  2  9  1  1     0  0
 10  5  1  0     0  0
  4 11  1  6     0  0
 12 20  1  0     0  0
 13 11  1  0     0  0
 14 18  1  0     0  0
  1 15  1  6     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
  7 18  1  6     0  0
 19  3  1  0     0  0
 20 15  1  0     0  0
 21 12  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
  7  4  1  0     0  0
 10  9  1  0     0  0
 13 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -0.4208    3.2458    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4417    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5917   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8375    2.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042    3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7375    0.3375    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1375    3.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667    0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 24  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 20  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 12  1  0     0  0
 22 28  1  0     0  0
 23  4  1  0     0  0
 24 25  1  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 14 21  2  0     0  0
 15  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280715292D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    3.2292   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -4.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6875   -5.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8875   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -7.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4667   -7.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4167   -8.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9167   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -8.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6750   -7.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -3.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0750   -7.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -8.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6042   -4.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3917   -3.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7750   -4.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417   -8.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0500   -4.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417   -3.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0042   -3.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -3.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6042   -3.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6625   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -6.9000    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  8  1  0     0  0
  5  2  1  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12  5  1  0     0  0
 13  9  2  0     0  0
 14  3  1  0     0  0
 15 33  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  6  2  0     0  0
 19  6  2  0     0  0
 20  7  2  0     0  0
 21  7  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  2  1  0     0  0
 25  2  1  0     0  0
 26  7  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 12  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 14  1  0     0  0
 33 36  2  0     0  0
 34 35  1  0     0  0
 35 32  2  0     0  0
 36 32  1  0     0  0
 15 34  2  0     0  0
  4 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

          11280714532D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.1583   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0292   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6250   -1.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.0417    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  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 19  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 18  1  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.14874165128093

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    7.7250   -1.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4417   -1.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1417   -2.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4292   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9042   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6667   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6667   -3.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2042   -0.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -0.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6208   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167    0.0708    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -3.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4292   -3.0042    0.0000 H   0  0  0  0  0  0           0  0  0
    0.1417   -4.3167    0.0000 H   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 25  1  1     0  0
 11  7  2  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16 18  1  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  1  1  0     0  0
 23  8  1  0     0  0
 24 19  2  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
  9 27  1  1     0  0
 28 19  1  0     0  0
  2 29  1  1     0  0
 30 17  1  0     0  0
 31 30  1  0     0  0
  3 32  1  1     0  0
 33  7  1  0     0  0
 31 34  1  6     0  0
 35 11  1  0     0  0
 25 36  1  6     0  0
 37 33  2  0     0  0
 38 37  1  0     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  8 41  1  1     0  0
 38 35  2  0     0  0
 16  4  1  0     0  0
  5  6  1  0     0  0
 13  8  1  0     0  0
 31 23  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.74472749489669

><pIC50 value against TTDR01224>
5.07572071393812

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    5.1667   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3667   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -6.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    9.9417   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9000   -7.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3917   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1542   -6.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -6.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8125   -7.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1000   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7875   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792   -3.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8625   -4.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0417   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7667   -2.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5125   -2.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1417   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.8250    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 17  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12  9  2  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  7  2  0     0  0
 16  1  1  0     0  0
 17 31  1  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  5  2  0     0  0
 23  5  2  0     0  0
 24  5  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 12  1  0     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 34  2  0     0  0
 32 33  1  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
 17 32  2  0     0  0
 13 14  2  0     0  0
  2 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    7.5792   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.7000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3042   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3000   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5500   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -6.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3792   -6.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4125   -8.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2167   -7.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2875   -8.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5 14  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 12  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 15  2  0     0  0
 19  5  2  0     0  0
 20  2  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 13  1  0     0  0
 27 26  2  0     0  0
 13 12  2  0     0  0
 18 27  1  0     0  0
  9 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

  SciTegic05161214222D

 39 41  0  0  0  0            999 V2000
   13.6944   -3.2061    0.0000 C   0  0
   13.6934   -4.0329    0.0000 C   0  0
   14.4077   -4.4456    0.0000 C   0  0
   15.1237   -4.0324    0.0000 C   0  0
   15.1209   -3.2024    0.0000 C   0  0
   14.4059   -2.7936    0.0000 C   0  0
   15.8384   -4.4436    0.0000 S   0  0
   16.5518   -4.0302    0.0000 N   0  0
   15.4198   -5.1550    0.0000 O   0  0
   16.2444   -5.1550    0.0000 O   0  0
   11.5522   -2.7944    0.0000 N   0  0
   10.8382   -3.2067    0.0000 C   0  0
   10.1241   -2.7947    0.0000 N   0  0
   10.8384   -4.0312    0.0000 S   0  0
   10.1239   -1.9701    0.0000 C   0  0  2  0  0  0
   12.2664   -3.2064    0.0000 C   0  0
   12.9803   -2.7940    0.0000 C   0  0
   10.8432   -1.5527    0.0000 O   0  0
   10.8459   -0.7337    0.0000 C   0  0  1  0  0  0
   10.1331   -0.3158    0.0000 C   0  0  2  0  0  0
    9.4151   -0.7265    0.0000 C   0  0  1  0  0  0
    9.4140   -1.5550    0.0000 C   0  0  1  0  0  0
    8.6960   -1.9628    0.0000 O   0  0
    8.7016   -0.3107    0.0000 O   0  0
   10.1333    0.5087    0.0000 O   0  0
   11.5594   -0.3210    0.0000 C   0  0
   12.2727   -0.7372    0.0000 O   0  0
   10.8510    0.9172    0.0000 C   0  0  2  0  0  0
   11.5588    0.5023    0.0000 O   0  0
   12.2732    0.9096    0.0000 C   0  0  1  0  0  0
   12.2799    1.7304    0.0000 C   0  0  1  0  0  0
   11.5669    2.1498    0.0000 C   0  0  1  0  0  0
   10.8472    1.7401    0.0000 C   0  0  1  0  0  0
   10.1333    2.1549    0.0000 O   0  0
   11.5714    2.9743    0.0000 O   0  0
   12.9957    2.1388    0.0000 O   0  0
   12.9840    0.4894    0.0000 C   0  0
   12.9790   -0.3351    0.0000 O   0  0
   10.1355    1.3294    0.0000 H   0  0
  2  3  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
  3  4  2  0
 11 16  1  0
  7  8  1  0
 16 17  1  0
 17  1  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 15 18  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 21 24  1  1
 20 25  1  6
 19 26  1  1
 26 27  1  0
 28 25  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 32 35  1  1
 31 36  1  1
 30 37  1  1
 37 38  1  0
 28 39  1  6
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7

$$$$

          11280715432D 1   1.00000     0.00000     0

 17 16  0     0  0            999 V2000
   -3.5625    0.0208    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6375    0.1708    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.3583   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7875    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417    0.9833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3958    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500    0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7750    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 16 15  1  0     0  0
 17 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.83863199776503

$$$$

          11280715072D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.3958   -0.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4625   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7375   -0.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1750   -2.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1500    0.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5917   -1.7500    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15  1  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20  4  1  0     0  0
 21  8  1  0     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
 23 21  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

  CDK    5/12/10,14:52

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.5993   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -1.7877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -2.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    2.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  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  1  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 11 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 11  1  0  0  0  0 
  7 10  2  0  0  0  0 
 14 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.01322826573375

><pIC50 value against TTDR01224>
7.13667713987954

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.7625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -5.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0375   -5.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6417   -4.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4167   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4500   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5292   -3.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667  -12.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875  -10.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -12.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -11.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042  -12.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542  -12.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -9.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500  -11.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292  -13.4292    0.0000 Cl  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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 13  2  0     0  0
 10 22  1  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  5  2  0     0  0
 20  5  2  0     0  0
 21 13  1  0     0  0
 22 25  1  0     0  0
 23  5  1  0     0  0
 24 12  2  0     0  0
 25 29  1  0     0  0
 26 15  1  0     0  0
 27 15  2  0     0  0
 28 30  1  0     0  0
 29 33  2  0     0  0
 30 21  2  0     0  0
 31  8  1  0     0  0
 32 26  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
  2  8  1  0     0  0
 29 32  1  0     0  0
 11  9  1  0     0  0
 28 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
9

$$$$

          11280715462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    3.9542   -0.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3667   -3.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -3.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0875   -5.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -5.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  7  1  0     0  0
 14  6  1  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 17  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 18 19  2  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
7.02227639471115

$$$$

  SciTegic05161214222D

 39 40  0  0  0  0            999 V2000
    2.6150   -4.1080    0.0000 C   0  0
    2.6139   -4.9353    0.0000 C   0  0
    3.3287   -5.3482    0.0000 C   0  0
    4.0451   -4.9348    0.0000 C   0  0
    4.0423   -4.1043    0.0000 C   0  0
    3.3269   -3.6952    0.0000 C   0  0
    4.7602   -5.3462    0.0000 S   0  0
    5.4740   -4.9326    0.0000 N   0  0
    4.3414   -6.0580    0.0000 O   0  0
    5.1664   -6.0580    0.0000 O   0  0
    0.4715   -3.6960    0.0000 N   0  0
   -0.2429   -4.1086    0.0000 C   0  0
   -0.9574   -3.6963    0.0000 N   0  0
   -0.2427   -4.9336    0.0000 S   0  0
   -0.9576   -2.8713    0.0000 C   0  0  2  0  0  0
   -0.2398   -2.4546    0.0000 O   0  0
   -0.2381   -1.6332    0.0000 C   0  0  1  0  0  0
   -0.9508   -1.2170    0.0000 C   0  0  1  0  0  0
   -1.6670   -1.6284    0.0000 C   0  0  1  0  0  0
   -1.6705   -2.4560    0.0000 C   0  0  1  0  0  0
   -2.3866   -2.8656    0.0000 O   0  0
   -2.3802   -1.2136    0.0000 O   0  0
   -0.9479   -0.3920    0.0000 O   0  0
    0.4779   -1.2232    0.0000 C   0  0
    1.1909   -1.6382    0.0000 O   0  0
   -3.0994   -2.4502    0.0000 C   0  0
   -3.8155   -2.8599    0.0000 O   0  0
   -3.0960   -1.6253    0.0000 C   0  0
   -2.3775   -0.3886    0.0000 C   0  0
    1.1879   -2.4632    0.0000 C   0  0
    1.9010   -2.8782    0.0000 O   0  0
    0.4720   -2.8732    0.0000 C   0  0
   -0.2319    0.0180    0.0000 C   0  0
   -0.2290    0.8430    0.0000 O   0  0
    0.4811   -0.3970    0.0000 C   0  0
   -1.6618    0.0216    0.0000 O   0  0
   -3.0907    0.0261    0.0000 C   0  0
    1.1861   -4.1083    0.0000 C   0  0
    1.9004   -3.6956    0.0000 C   0  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  1
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 21 26  1  0
  1  2  2  0
 26 27  2  0
 12 14  2  0
 26 28  1  0
  4  7  1  0
 22 29  1  0
 15 13  1  1
 25 30  1  0
 15 16  1  0
 30 31  2  0
  3  4  2  0
 30 32  1  0
  7  8  1  0
 23 33  1  0
 33 34  2  0
  7  9  2  0
 33 35  1  0
  4  5  1  0
 29 36  2  0
 15 20  1  0
 29 37  1  0
 16 17  1  0
 11 38  1  0
 17 18  1  0
 38 39  1  0
 39  1  1  0
M  END

><pIC50 value against TTDS00306>
6.52724355068279

><pIC50 value against TTDR01224>
7

$$$$

          11280714532D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.4375   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1667   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0250   -0.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1292    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 14  1  0     0  0
 11  2  1  0     0  0
 12 22  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18 21  1  0     0  0
 19 15  1  0     0  0
 20 12  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
  6  5  1  0     0  0
 19 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 43 44  0     0  0            999 V2000
    4.3625  -12.6375    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9292   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375  -10.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6250   -7.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6292  -10.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -8.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3167   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -13.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667  -12.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375  -11.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792  -13.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -14.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917  -14.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -11.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375  -11.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -7.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375  -11.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -9.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -9.5875    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5500  -10.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -7.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750  -12.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042  -14.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375  -10.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9792   -8.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5542  -11.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1667  -13.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4042  -14.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167  -15.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -12.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750  -14.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167  -16.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167  -15.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250  -16.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 13  1  0     0  0
  8  9  1  0     0  0
  9  6  2  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13 18  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 15  2  0     0  0
 17  1  1  0     0  0
 18 17  1  0     0  0
 19  5  2  0     0  0
 20  5  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23  7  1  0     0  0
 24  7  2  0     0  0
 25  7  2  0     0  0
 26  7  2  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 18  2  0     0  0
 30 16  1  0     0  0
 31  9  1  0     0  0
 32  8  1  0     0  0
 33 12  1  0     0  0
 34 11  1  0     0  0
 35 30  1  0     0  0
 36 30  2  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 34  1  0     0  0
 40 33  1  0     0  0
 41 36  1  0     0  0
 42 35  2  0     0  0
 43 42  1  0     0  0
 14 16  1  0     0  0
  3  8  2  0     0  0
 41 43  2  0     0  0
M  CHG  2   1   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.32790214206428

$$$$

          11280715292D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    7.0125   -7.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0292   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -6.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5250   -4.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0375   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -8.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -8.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167   -7.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1042   -8.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1167   -9.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9250   -9.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9875   -9.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4875   -5.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 15  1  0     0  0
  9 13  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23  3  1  0     0  0
 24  4  1  0     0  0
 25  6  1  0     0  0
 26  7  1  0     0  0
 27 10  1  0     0  0
 28 11  1  0     0  0
 29 12  1  0     0  0
 30 15  1  0     0  0
  8 14  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280715032D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1917   -3.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8750   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542   -0.2417    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  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
  7  2  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
   -1.2333   -4.1792    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7208   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5458   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9500    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  1  2  0     0  0
  5  1  2  0     0  0
  6 18  1  0     0  0
  7 12  1  0     0  0
  8 11  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  3  1  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18 24  1  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.05551732784983

><pIC50 value against TTDR01224>
5.48148606012211

$$$$

  SciTegic04151115542D

 21 22  0  0  0  0            999 V2000
   25.4830    0.5603    0.0000 C   0  0
   24.6590    0.5656    0.0000 C   0  0
   24.2442   -0.1441    0.0000 C   0  0
   24.6523   -0.8598    0.0000 C   0  0
   25.4794   -0.8611    0.0000 C   0  0
   25.8905   -0.1506    0.0000 C   0  0
   26.7163   -0.1524    0.0000 S   0  0
   27.1277   -0.8684    0.0000 N   0  0
   26.9260    0.6506    0.0000 O   0  0
   27.5391   -0.1501    0.0000 O   0  0
   23.4189   -0.1371    0.0000 N   0  0
   22.7038    0.2763    0.0000 C   0  0
   21.9884   -0.1360    0.0000 N   0  0
   22.7045    1.1021    0.0000 O   0  0
   21.2736    0.2775    0.0000 C   0  0
   20.5581   -0.1348    0.0000 C   0  0
   19.8453    0.2815    0.0000 C   0  0
   19.1303   -0.1301    0.0000 C   0  0
   19.1291   -0.9568    0.0000 C   0  0
   19.8490   -1.3701    0.0000 C   0  0
   20.5611   -0.9561    0.0000 C   0  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 16  1  0
M  END

><pIC50 value against TTDS00306>
5.65757731917779

><pIC50 value against TTDR01224>
7.03621217265444

$$$$

          11280715482D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
   -0.0958   -0.8417    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0833   -1.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8958   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6750   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8000   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    1.2833    0.0000 C   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  4  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  5  1  0     0  0
  5  6  1  0     0  0
 11 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.08092190762393

><pIC50 value against TTDR01224>
7.07058107428571

$$$$

  SciTegic10041218082D

 27 30  0  0  0  0            999 V2000
    6.2370   -6.3100    0.0000 C   0  0
    6.2341   -7.1342    0.0000 C   0  0
    6.9435   -7.5469    0.0000 C   0  0
    6.9447   -5.9000    0.0000 C   0  0
    5.5211   -7.5428    0.0000 C   0  0
    5.5184   -8.3646    0.0000 S   0  0
    5.5117   -9.1849    0.0000 N   0  0
    6.3401   -8.3692    0.0000 O   0  0
    4.6965   -8.3614    0.0000 O   0  0
    7.6585   -6.3081    0.0000 C   0  0
    7.6614   -7.1344    0.0000 C   0  0
    8.3746   -7.5427    0.0000 C   0  0
    9.0893   -7.1292    0.0000 C   0  0
    8.3687   -5.8900    0.0000 C   0  0  2  0  0  0
    9.0836   -6.3053    0.0000 C   0  0  2  0  0  0
    9.0862   -4.6546    0.0000 C   0  0
    8.3668   -5.0655    0.0000 C   0  0
    9.8011   -5.0699    0.0000 C   0  0  1  0  0  0
    9.8007   -5.8952    0.0000 C   0  0  1  0  0  0
   10.5855   -6.1507    0.0000 C   0  0
   11.0711   -5.4834    0.0000 C   0  0
   10.5863   -4.8154    0.0000 C   0  0
    9.7945   -4.2439    0.0000 C   0  0
   10.8406   -4.0339    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 TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
6.93554201077308

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    7.9917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -4.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8792   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -2.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    9.1250   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667   -3.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3542   -1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0292   -2.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7917   -3.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -4.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7917   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3292   -1.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8000   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -4.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -0.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1625   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.8792    0.0000 H   0  0  0  0  0  0           0  0  0
    2.2542   -5.1917    0.0000 H   0  0  0  0  0  0           0  0  0
    3.0250   -3.8792    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  1  2  0     0  0
  6 15  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  3  2  0     0  0
 10  6  1  0     0  0
 11 19  1  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 28  1  1     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21  8  1  0     0  0
 22 15  1  0     0  0
 23  4  2  0     0  0
 24  4  2  0     0  0
 25  4  1  0     0  0
 26 13  1  0     0  0
 27 17  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 17  1  0     0  0
 14 31  1  6     0  0
  6 32  1  1     0  0
 33 21  1  0     0  0
 34 33  1  0     0  0
  8 35  1  1     0  0
 36  7  1  0     0  0
 34 37  1  6     0  0
 28 38  1  6     0  0
 10 39  1  6     0  0
 13 40  1  1     0  0
 11 41  1  6     0  0
  3  7  1  0     0  0
 20 10  1  0     0  0
 11 12  1  0     0  0
 18 13  1  0     0  0
 34 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.28903688100472

$$$$

  CDK    9/16/09,10:1

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.1593  -19.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399  -18.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430  -18.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613  -17.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723  -18.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755  -18.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609  -17.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430  -18.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556  -19.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305  -17.7092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229  -17.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124  -18.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461  -16.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078  -20.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329  -20.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404  -20.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505  -19.2953    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 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
8.07058107428571

$$$$

  SciTegic01161211213D

 23 24  0  0  0  0            999 V2000
   -0.3084  -13.5672    0.0000 C   0  0
    0.4038  -13.9808    0.0000 C   0  0
    1.1160  -13.5710    0.0000 C   0  0
    1.1172  -12.7476    0.0000 C   0  0
    0.4003  -12.3359    0.0000 C   0  0
   -0.3089  -12.7481    0.0000 C   0  0
   -1.0260  -12.3359    0.0000 N   0  0
   -1.7415  -12.7507    0.0000 C   0  0
   -1.7400  -13.5778    0.0000 O   0  0
    1.8317  -13.9855    0.0000 S   0  0
    2.5439  -14.3988    0.0000 N   0  0
    2.2465  -13.2700    0.0000 O   0  0
    1.4200  -14.7029    0.0000 O   0  0
   -2.4552  -12.3416    0.0000 C   0  0
   -2.4553  -11.5134    0.0000 C   0  0
   -3.1715  -11.1013    0.0000 C   0  0
   -3.8880  -11.5161    0.0000 C   0  0
   -3.8839  -12.3475    0.0000 C   0  0
   -3.1671  -12.7559    0.0000 C   0  0
   -4.6056  -11.1048    0.0000 S   0  0
   -5.3259  -10.6894    0.0000 N   0  0
   -5.0177  -11.8219    0.0000 O   0  0
   -4.1895  -10.3900    0.0000 O   0  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
 10 13  2  0
  1  2  2  0
  6  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  8 14  1  0
  4  5  1  0
 17 20  1  0
  3 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 10 11  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.42021640338319

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.8542    1.8583    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2792   -5.5792    0.0000 N   0  3  0  0  0  0           0  0  0
    6.1417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8542    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.4042    0.0000 O   0  5  0  0  0  0           0  0  0
    5.4250   -3.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4167   -1.4542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9917   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542    2.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 10  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 18  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 23  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15  1  1  0     0  0
 16 12  1  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21  6  2  0     0  0
 22  6  1  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28 27  1  0     0  0
 23 24  2  0     0  0
  7 17  1  0     0  0
M  CHG  2   2   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
6.86966623150499

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.3042    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4917   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 17  9  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

  Mrv0541 04051115152D          

 11 12  0  0  0  0            999 V2000
   -1.1967   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -0.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.03621217265444

><pIC50 value against TTDR01224>
5.50863830616573

$$$$

  SciTegic12131016252D

 23 24  0  0  0  0            999 V2000
    9.7323   -7.2763    0.0000 C   0  0
    9.7323   -8.1019    0.0000 N   0  0
   10.4453   -8.5084    0.0000 C   0  0
   11.1584   -8.1019    0.0000 C   0  0
   11.1584   -7.2763    0.0000 C   0  0
   10.4453   -6.8574    0.0000 C   0  0
   11.8750   -6.8637    0.0000 O   0  0
   11.8733   -8.5136    0.0000 S   0  0
   12.5893   -8.1040    0.0000 N   0  0
   11.4539   -9.2262    0.0000 O   0  0
   12.2794   -9.2262    0.0000 O   0  0
    9.0174   -8.5136    0.0000 C   0  0
    8.3054   -8.1040    0.0000 C   0  0
    8.3042   -7.2784    0.0000 O   0  0
    7.5906   -8.5157    0.0000 C   0  0
    6.8749   -8.1092    0.0000 C   0  0
    6.1605   -8.5203    0.0000 C   0  0
    6.1612   -9.3466    0.0000 C   0  0
    6.8824   -9.7603    0.0000 C   0  0
    7.5938   -9.3428    0.0000 C   0  0
    5.4446   -8.1103    0.0000 N   0  3
    4.7277   -8.5227    0.0000 O   0  0
    5.4420   -7.2857    0.0000 O   0  5
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 17 21  1  0
  3  4  2  0
  8 11  2  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

          08180812472D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.9710    1.5579    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2563    1.9713    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5409    1.5590    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2570    2.7970    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5403    0.7333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8202    0.3193    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8176   -0.5028    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5306   -0.9201    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2478   -0.5090    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2521    0.3193    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5267   -1.7458    0.0000 O   0  4  0  0  0  0           0  0  0
    5.6548   -1.2218    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9593   -0.0918    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3987   -1.2135    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0984   -0.0876    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6864    1.9702    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4012    1.5567    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3987    0.7329    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1126    0.3196    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8290    0.7319    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8270    1.5618    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125    1.9715    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5443    0.3194    0.0000 S   0  0  3  0  0  0           0  0  0
   10.2545   -0.0918    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9574    1.0344    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1356   -0.3980    0.0000 O   0  0  0  0  0  0           0  0  0
  9 13  1  0     0  0
  2  4  2  0     0  0
  7 14  1  0     0  0
  7 15  1  0     0  0
  3  5  1  0     0  0
  1 16  1  0     0  0
  5 10  1  0     0  0
 16 17  1  0     0  0
  6  7  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
  9 10  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  8 11  1  0     0  0
 20 23  1  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 23 25  2  0     0  0
  1  2  1  0     0  0
 23 26  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
6.6903698325741

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    2.8042   -0.7792    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500    0.6458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8042    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -0.7792    0.0000 N   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
   -0.5000    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500    2.0833    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  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 20  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 16 14  2  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.06048074738138

><pIC50 value against TTDR01224>
8.01772876696043

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
   -4.8931  -21.1125    0.0000 C   0  0
   -4.8943  -21.9398    0.0000 C   0  0
   -4.1794  -22.3527    0.0000 C   0  0
   -4.1812  -20.6997    0.0000 C   0  0
   -3.4659  -21.1088    0.0000 C   0  0
   -3.4656  -21.9399    0.0000 C   0  0
   -2.6751  -22.1965    0.0000 N   0  0
   -2.1868  -21.5240    0.0000 C   0  0
   -2.6760  -20.8526    0.0000 C   0  0
   -2.2657  -20.1385    0.0000 C   0  0
   -1.4396  -20.1379    0.0000 C   0  0
   -1.0289  -19.4233    0.0000 C   0  0
   -1.4432  -18.7088    0.0000 C   0  0
   -2.2724  -18.7134    0.0000 C   0  0
   -2.6794  -19.4286    0.0000 C   0  0
   -1.3618  -21.5233    0.0000 C   0  0
   -0.9487  -22.2374    0.0000 N   0  0
   -0.9499  -20.8085    0.0000 O   0  0
   -0.1237  -22.2367    0.0000 N   0  3
   -5.6077  -20.7001    0.0000 S   0  0
   -6.3280  -21.1128    0.0000 N   0  0
   -6.1958  -20.1125    0.0000 O   0  0
   -5.0250  -20.1125    0.0000 O   0  0
    0.2847  -22.9509    0.0000 C   0  0
    1.1089  -22.9506    0.0000 C   0  0
    1.5217  -22.2352    0.0000 C   0  0
    1.1041  -21.5187    0.0000 C   0  0
    0.2813  -21.5226    0.0000 C   0  0
   -0.1291  -23.6646    0.0000 C   0  0
   -0.1356  -20.8107    0.0000 C   0  0
    2.3467  -22.2334    0.0000 C   0  0
   -1.0333  -17.9928    0.0000 C   0  0
    1.7829  -18.8454    0.0000 Cl  0  0
    1.1975  -18.2600    0.0000 O   0  0
    2.3642  -18.2600    0.0000 O   0  0
    1.1975  -19.4267    0.0000 O   0  0
    2.3642  -19.4267    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 13 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.44369749923271

><pIC50 value against TTDR01224>
9.01322826573375

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    3.7292   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
   10.5417   -3.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1917   -2.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7167   -2.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4292   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -2.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -1.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4292   -3.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9875   -2.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -0.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -3.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.3917    0.0000 H   0  0  0  0  0  0           0  0  0
    3.7125   -3.4042    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4250   -4.7167    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 25  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 29  1  0     0  0
 19  2  1  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 18  2  0     0  0
  9 24  1  1     0  0
 25 37  2  0     0  0
 26 36  1  0     0  0
 27 24  1  0     0  0
  7 28  1  6     0  0
 29 27  1  0     0  0
  1 30  1  1     0  0
 31 13  1  0     0  0
 32 21  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
  5 35  1  1     0  0
 36 33  2  0     0  0
 37 33  1  0     0  0
 34 38  1  6     0  0
 24 39  1  6     0  0
  3 40  1  6     0  0
  4 41  1  6     0  0
 10 42  1  1     0  0
 14 11  1  0     0  0
  3  6  1  0     0  0
 20 10  1  0     0  0
 34 22  1  0     0  0
 12 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
5.76700388960785

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    3.0542   -3.9125    0.0000 N   0  3  0  0  0  0           0  0  0
    8.2042   -5.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -7.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3417   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.3750    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2042   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -5.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 22  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 27  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28  4  1  0     0  0
 29  5  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
  9  6  1  0     0  0
 32 34  2  0     0  0
 23  8  1  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
5.86966623150499

$$$$

          11280714582D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    3.8375   -1.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8375   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1292   -4.3042    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  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 16  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14 10  2  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
  5 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

  SciTegic04301217312D

  8  8  0  0  0  0            999 V2000
    6.4333  -14.8875    0.0000 C   0  0
    6.4333  -15.7125    0.0000 C   0  0
    7.1454  -16.1208    0.0000 C   0  0
    7.8574  -15.7125    0.0000 C   0  0
    7.8574  -14.8875    0.0000 C   0  0
    7.1454  -14.4708    0.0000 C   0  0
    7.1454  -13.6458    0.0000 O   0  0
    8.5730  -14.4771    0.0000 C   0  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  2  1  0
  5  8  1  0
M  END

><pIC50 value against TTDS00306>
6.46852108295774

><pIC50 value against TTDR01224>
5.12147820449879

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    8.2417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -5.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3167   -4.6292    0.0000 N   0  3  0  0  0  0           0  0  0
    8.2417   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5375   -5.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -8.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    2.7000   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6042   -6.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  7  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  5  1  0     0  0
 16 28  1  0     0  0
 17  5  2  0     0  0
 18  5  2  0     0  0
 19  5  2  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22  9  2  0     0  0
 23 21  2  0     0  0
 24 16  2  0     0  0
 25 10  2  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 33  1  0     0  0
 29 26  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 23  1  0     0  0
 33 34  1  0     0  0
 34 29  1  0     0  0
 10  7  1  0     0  0
 27 26  2  0     0  0
 22 23  1  0     0  0
M  CHG  2   3   1  15  -1
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    7.3500    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9625   -3.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3875   -4.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0750    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -2.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9250    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -6.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8667   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 22  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 15  2  0     0  0
 21 19  2  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 21 20  1  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
6.94692155651658

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833    2.6208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0708   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083    2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7875    3.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 18  1  0     0  0
 16  7  1  0     0  0
 17  6  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
 19 15  2  0     0  0
  7  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
7.07058107428571

$$$$

          11280715162D 1   1.00000     0.00000     0

 44 46  0     0  0            999 V2000
    8.7917  -12.9667    0.0000 N   0  3  0  0  0  0           0  0  0
    6.9000  -16.6250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0750  -12.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917  -13.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292  -15.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6417  -14.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417  -13.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625  -12.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750  -14.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625  -13.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292  -12.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417  -15.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4875  -14.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    6.9042  -15.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042  -17.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2167  -16.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667  -16.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4750  -15.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500  -12.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417  -14.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167  -14.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0667  -11.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1417  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875  -16.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917  -15.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667  -15.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667  -17.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417  -15.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250  -13.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292  -14.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292  -15.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542  -11.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042  -14.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292  -15.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042  -15.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  9  2  0     0  0
 12 14  1  0     0  0
 13  6  1  0     0  0
 14  1  1  0     0  0
 15 30  1  0     0  0
 16  7  1  0     0  0
 17  3  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23 13  1  0     0  0
 24  2  1  0     0  0
 25 33  1  0     0  0
 26 12  2  0     0  0
 27 11  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 34  2  0     0  0
 31 35  1  0     0  0
 32 23  1  0     0  0
 33 16  2  0     0  0
 34 32  1  0     0  0
 35 32  2  0     0  0
 36 27  1  0     0  0
 37 27  2  0     0  0
 38 28  1  0     0  0
 39 28  1  0     0  0
 40 29  1  0     0  0
 41 29  1  0     0  0
 42 37  1  0     0  0
 43 36  2  0     0  0
 44 43  1  0     0  0
 10 11  1  0     0  0
 42 44  2  0     0  0
 13 25  2  0     0  0
 31 15  2  0     0  0
M  CHG  2   1   1  17  -1
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.32790214206428

$$$$

          11280714542D 1   1.00000     0.00000     0

 45 50  0     1  0            999 V2000
    6.2250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3417   -2.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0917   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3292   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0542   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5792   -3.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5792   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5792   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2500   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0250   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -6.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.9167    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2333   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    3.3292   -3.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0417   -5.3042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 34  1  1     0  0
 16  4  1  0     0  0
 17 11  1  0     0  0
 18 21  1  0     0  0
 19  7  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 31  1  0     0  0
 25 12  1  0     0  0
 26  9  2  0     0  0
 27  2  1  0     0  0
 28 11  2  0     0  0
 29 20  1  0     0  0
 30 37  1  0     0  0
 31 29  1  0     0  0
 32 24  2  0     0  0
 33 16  2  0     0  0
 34 36  1  0     0  0
 35 30  2  0     0  0
 36 38  1  0     0  0
 37 19  1  0     0  0
 38 24  1  0     0  0
  3 39  1  1     0  0
 40 33  1  0     0  0
  7 41  1  1     0  0
 34 42  1  6     0  0
  5 43  1  6     0  0
  6 44  1  6     0  0
 12 45  1  1     0  0
 14 16  1  0     0  0
 29 40  2  0     0  0
 18  6  1  0     0  0
  5  8  1  0     0  0
 17 12  1  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          11280715122D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    5.8417   -3.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -4.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2542   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8542   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750   -5.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5167   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  2  2  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15  4  2  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
  8 11  1  0     0  0
  3  9  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

  SciTegic12011113442D

 24 24  0  0  0  0            999 V2000
    0.8415    0.1625    0.0000 O   0  0
    0.4332    0.8748    0.0000 S   0  0
    0.0205    0.1651    0.0000 O   0  0
   -0.2784    1.2858    0.0000 N   0  0
   -1.7122   -1.1963    0.0000 O   0  0
   -3.1418   -0.3689    0.0000 O   0  0
   -1.7123    1.2858    0.0000 O   0  0
   -0.9912    0.8743    0.0000 C   0  0  2  0  0  0
   -0.9912    0.0470    0.0000 C   0  0
   -1.7123   -0.3689    0.0000 C   0  0  2  0  0  0
   -2.4249    0.0469    0.0000 C   0  0  1  0  0  0
   -2.4249    0.8742    0.0000 C   0  0  1  0  0  0
   -3.1418    1.2857    0.0000 C   0  0
    1.1502    1.2860    0.0000 N   0  0
   -0.9978   -1.6086    0.0000 C   0  0
   -0.9977   -2.4334    0.0000 O   0  0
   -0.2835   -1.1961    0.0000 C   0  0
   -3.1402   -1.1938    0.0000 C   0  0
   -3.8537   -1.6075    0.0000 C   0  0
   -2.4250   -1.6048    0.0000 O   0  0
   -3.8551    0.8716    0.0000 O   0  0
   -4.5704    1.2823    0.0000 C   0  0
   -5.2838    0.8681    0.0000 C   0  0
   -4.5724    2.1072    0.0000 O   0  0
 10  5  1  1
 11  6  1  6
  4  2  1  0
  2  1  2  0
  2 14  1  0
  3  2  2  0
  5 15  1  0
 15 16  2  0
 12  7  1  0
 15 17  1  0
  7  8  1  0
  6 18  1  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 18 20  2  0
 10 11  1  0
 13 21  1  0
 11 12  1  0
 21 22  1  0
 12 13  1  1
 22 23  1  0
  8  4  1  1
 22 24  2  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.08092190762393

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
   10.7792   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -9.7167    0.0000 S   0  0  0  0  0  0           0  0  0
   10.2542  -10.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -8.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8167  -12.6042    0.0000 N   0  3  0  0  0  0           0  0  0
    9.9792   -8.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2542  -10.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.6417   -9.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1042  -12.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500  -11.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -13.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417  -12.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -12.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042  -13.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -7.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9375   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8417   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8375  -10.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875  -13.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -9.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375  -13.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042  -14.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -13.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292  -14.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -13.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000  -15.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667  -14.7000    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  1  1  0     0  0
  5 14  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  9  6  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13 15  2  0     0  0
 14 12  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21  8  2  0     0  0
 22  8  2  0     0  0
 23  4  1  0     0  0
 24 12  2  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 34  1  0     0  0
  9  3  1  0     0  0
 16 13  1  0     0  0
 33 35  2  0     0  0
M  CHG  2   5   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.9792   -1.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9917   -2.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -2.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000    2.9583    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  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  8  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  8  5  1  0     0  0
 11 16  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.10237290870956

><pIC50 value against TTDR01224>
6.86012091359876

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -0.3958   -0.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0750   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -6.2417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3583   -6.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5417   -7.8875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3125   -7.9667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14 24  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  4  1  0     0  0
 18  3  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 23 22  2  0     0  0
  8  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

          11280714492D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.2750    0.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000    0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2750   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750    1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -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  1  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 14  2  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 15 12  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.61978875828839

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
   -1.0083   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4958   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3208   -4.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7000   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -4.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10 19  1  0     0  0
 11  6  1  0     0  0
 12  3  1  0     0  0
 13  3  1  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17  2  2  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 20 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.99567862621736

><pIC50 value against TTDR01224>
5.45593195564972

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    0.6917   -4.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9667   -3.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -4.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -4.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -4.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -2.8542    0.0000 I   0  0  0  0  0  0           0  0  0
    7.5292   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 18  1  0     0  0
  5  7  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8 24  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17  1  1  0     0  0
 18 19  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 11  1  0     0  0
 22 10  2  0     0  0
 23  2  1  0     0  0
 24 23  2  0     0  0
 25 15  2  0     0  0
 26  9  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 10  1  0     0  0
 31 11  2  0     0  0
 32 22  1  0     0  0
 33 21  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 37 35  1  0     0  0
  8  9  2  0     0  0
 37 32  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
6.65757731917779

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    5.5667  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500  -17.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7500  -16.3375    0.0000 N   0  3  0  0  0  0           0  0  0
    5.5667  -18.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8750  -17.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1792  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625  -15.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500  -17.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -18.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208  -17.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292  -15.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167  -16.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208  -16.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000  -17.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375  -17.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167  -16.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    2.1250  -17.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292  -16.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8000  -15.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125  -18.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083  -18.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958  -17.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750  -17.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875  -18.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833  -18.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 20  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16  7  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20 24  1  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  5  2  0     0  0
 24 16  1  0     0  0
 25  2  1  0     0  0
 26 13  2  0     0  0
 27 11  1  0     0  0
 28 10  2  0     0  0
 29 28  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 35  1  0     0  0
 10  7  1  0     0  0
 29 24  2  0     0  0
 15 11  1  0     0  0
 34 36  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
8

$$$$

  SciTegic01161211252D

 35 36  0  0  0  0            999 V2000
   12.8569   -4.1916    0.0000 C   0  0
   12.8557   -5.0190    0.0000 C   0  0
   13.5706   -5.4319    0.0000 C   0  0
   14.2870   -5.0185    0.0000 C   0  0
   14.2841   -4.1880    0.0000 C   0  0
   13.5688   -3.7789    0.0000 C   0  0
   12.1423   -3.7793    0.0000 C   0  0
   11.4280   -4.1920    0.0000 N   0  0
   15.0021   -5.4299    0.0000 S   0  0
   15.7159   -5.0163    0.0000 N   0  0
   14.5833   -6.1417    0.0000 O   0  0
   15.4083   -6.1417    0.0000 O   0  0
   10.7134   -3.7796    0.0000 S   0  0
    9.9990   -4.1923    0.0000 C   0  0  2  0  0  0
    9.2830   -3.7728    0.0000 O   0  0
    8.5708   -4.1820    0.0000 C   0  0  1  0  0  0
    8.5667   -5.0073    0.0000 C   0  0  1  0  0  0
    9.2811   -5.4219    0.0000 C   0  0  1  0  0  0
    9.9996   -5.0110    0.0000 C   0  0  1  0  0  0
   10.7134   -5.4248    0.0000 O   0  0
    7.8508   -5.4173    0.0000 O   0  0
    9.2785   -6.2469    0.0000 O   0  0
    7.8578   -3.7670    0.0000 C   0  0
    7.1378   -5.0023    0.0000 C   0  0
    6.4219   -5.4122    0.0000 C   0  0
    7.1407   -4.1773    0.0000 O   0  0
    8.5627   -6.6571    0.0000 C   0  0
    8.5601   -7.4821    0.0000 C   0  0
    7.8496   -6.2423    0.0000 O   0  0
   10.7119   -6.2498    0.0000 C   0  0
   11.4257   -6.6635    0.0000 C   0  0
    9.9968   -6.6610    0.0000 O   0  0
    7.8607   -2.9420    0.0000 O   0  0
    7.0292   -3.7625    0.0000 O   0  0
    8.5766   -2.5320    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 21 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  8 13  1  0
 22 27  1  0
  1  2  2  0
 27 28  1  0
 14 13  1  1
 27 29  2  0
 14 15  1  0
 20 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
  7  8  1  0
 23 33  1  0
 23 34  2  0
  4  9  1  0
 33 35  1  0
M  END

><pIC50 value against TTDS00306>
7.74232142513082

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

  SciTegic01161211223D

 13 13  0  0  0  0            999 V2000
   13.6789   -5.1556    0.0000 C   0  0
   13.6777   -5.9825    0.0000 C   0  0
   14.3921   -6.3951    0.0000 C   0  0
   15.1082   -5.9820    0.0000 C   0  0
   15.1053   -5.1520    0.0000 C   0  0
   14.3903   -4.7430    0.0000 C   0  0
   14.3879   -3.9184    0.0000 S   0  0
   15.1007   -3.5041    0.0000 N   0  0
   13.6678   -3.5024    0.0000 O   0  0
   13.6678   -4.3227    0.0000 O   0  0
   14.3919   -7.2197    0.0000 N   0  0
   15.8230   -6.3932    0.0000 Br  0  0
   12.9633   -6.3942    0.0000 Br  0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
  6  1  1  0
  2 13  1  0
M  END

><pIC50 value against TTDS00306>
7.13667713987954

><pIC50 value against TTDR01224>
5.01547268665621

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   10.8000   -2.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0417   -0.8500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7417   -2.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0292   -1.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -1.7250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2667   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7417   -3.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2667   -3.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8042   -0.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2750   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5500   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167    0.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8417    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.6125    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7417   -3.9250    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5042   -2.6042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 23  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 24  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 27  1  0     0  0
 24 35  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 29  1  0     0  0
  8 28  1  6     0  0
 29 19  1  0     0  0
  2 30  1  1     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 36  2  0     0  0
  3 34  1  1     0  0
 35 33  1  0     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 32 38  1  6     0  0
 23 39  1  6     0  0
  4 40  1  6     0  0
  7 41  1  1     0  0
  5 42  1  6     0  0
 37 33  1  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 32 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0087739243075

><pIC50 value against TTDR01224>
5.9100948885606

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
   -1.7185    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    0.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2192    0.5370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7712    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2192   -0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5033   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.4261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
 16  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
 16  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7 13  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  6  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  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.67060212063896

><pIC50 value against TTDR01224>
5.46218090492673

$$$$

  CDK    5/12/10,14:52

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.6640  -24.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812  -24.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9062  -24.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233  -25.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3140  -24.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1483  -25.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5335  -26.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573  -26.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942  -25.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013  -24.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788  -24.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6188  -25.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2585  -26.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5540  -25.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184  -24.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755  -23.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590  -22.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331  -22.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255  -23.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443  -24.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  1 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.16115090926274

><pIC50 value against TTDR01224>
7.1249387366083

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
   -1.6250   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1083   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4750   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6750   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0708   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.0042    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  2  0     0  0
  5 10  1  0     0  0
  6 19  1  0     0  0
  7 20  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11 32  1  0     0  0
 12 17  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
 21  2  2  0     0  0
 22  2  1  0     0  0
 23 24  1  0     0  0
 24 28  1  0     0  0
 25  6  1  0     0  0
 26  8  1  0     0  0
 27  7  1  0     0  0
 28 22  2  0     0  0
 29 21  1  0     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 32 34  1  0     0  0
 33 12  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 37  1  0     0  0
 37 30  1  0     0  0
 29 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
6.21467016498923

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    7.4292    0.6958    0.0000 N   0  3  0  0  0  0           0  0  0
   10.7417    0.6708    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8042   -2.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0167    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -2.4875    0.0000 O   0  5  0  0  0  0           0  0  0
   10.7542    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -3.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5792    0.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9 19  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
  7  6  1  0     0  0
 20  9  1  0     0  0
 31 33  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
6.92081875395237

><pIC50 value against TTDR01224>
5

$$$$

  SciTegic07061118172D

 12 12  0  0  0  0            999 V2000
    8.9937   -8.9951    0.0000 C   0  0
    8.9925   -9.8225    0.0000 C   0  0
    9.7074  -10.2352    0.0000 C   0  0
   10.4237   -9.8220    0.0000 C   0  0
   10.4208   -8.9915    0.0000 C   0  0
    9.7056   -8.5824    0.0000 C   0  0
    9.7031   -7.7574    0.0000 C   0  0
   10.4162   -7.3429    0.0000 N   0  0
    8.9874   -7.3471    0.0000 O   0  0
    9.7072  -11.0602    0.0000 O   0  0
    8.9926  -11.4725    0.0000 C   0  0
   11.1319   -7.7532    0.0000 O   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  3 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
  8 12  1  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR01224>
6.31875876262441

$$$$

  SciTegic11161111432D

 28 28  0  0  0  0            999 V2000
    0.8875    3.5583    0.0000 O   0  0
    1.3042    2.8417    0.0000 S   0  0
    1.7165    3.5608    0.0000 O   0  0
   -5.1250   -2.5208    0.0000 N   0  0
   -4.4105   -2.1083    0.0000 C   0  0  2  0  0  0
   -3.6961   -2.5208    0.0000 C   0  0
   -2.9816   -2.1083    0.0000 O   0  0
   -3.6961   -3.3458    0.0000 O   0  0
   -4.4105   -1.2833    0.0000 C   0  0
   -3.6961   -0.8708    0.0000 C   0  0
   -3.6961   -0.0458    0.0000 C   0  0
   -2.9816    0.3667    0.0000 C   0  0
   -2.9816    1.1917    0.0000 N   0  0
   -2.2671    1.6042    0.0000 C   0  0
   -2.2671    2.4292    0.0000 S   0  0
   -1.5526    1.1917    0.0000 N   0  0
   -0.8382    1.6042    0.0000 C   0  0
   -4.4105   -3.7583    0.0000 B   0  0
   -4.4105   -4.5833    0.0000 C   0  0
   -5.1250   -3.3458    0.0000 C   0  0
   -5.8395   -3.7583    0.0000 C   0  0
   -5.1250   -4.9958    0.0000 C   0  0
   -0.1238    1.1893    0.0000 C   0  0
    0.5902    1.6011    0.0000 C   0  0
    0.5906    2.4270    0.0000 C   0  0
   -0.1289    2.8393    0.0000 C   0  0
   -0.8399    2.4252    0.0000 C   0  0
    2.0195    2.4289    0.0000 N   0  0
 14 15  2  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 25  2  1  0
  6  8  1  0
  2 28  1  0
M  END

><pIC50 value against TTDS00306>
8.01772876696043

><pIC50 value against TTDR01224>
7.04095860767891

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
   10.2917   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -5.6375    0.0000 S   0  0  3  0  0  0           0  0  0
   11.0917   -5.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    9.6250   -5.9250    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500   -4.8125    0.0000 N   0  3  0  0  0  0           0  0  0
    8.9500   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -5.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0375   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -8.0625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2042   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6750   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5000   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -8.8667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.3375   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -7.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -8.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8917   -5.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1125   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1125   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -6.0625    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  1  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 24  1  0     0  0
 15  2  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22  9  2  0     0  0
 23  9  2  0     0  0
 24 32  1  0     0  0
 25  3  1  0     0  0
 26 11  1  0     0  0
 27 12  2  0     0  0
 28 14  2  0     0  0
 29 26  2  0     0  0
 30 15  1  0     0  0
 31 15  2  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 30  2  0     0  0
 35 12  1  0     0  0
 36 11  1  0     0  0
 37 29  1  0     0  0
 10  6  2  0     0  0
 33 32  2  0     0  0
 27 29  1  0     0  0
M  CHG  2   5   1  20  -1
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280715072D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    9.1875    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6792   -0.5542    0.0000 N   0  3  0  0  0  0           0  0  0
    9.9417    1.4000    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0167    0.2583    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750    1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -4.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8667    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5250    2.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -4.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    6.8625   -5.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6542    1.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 11  9  1  0     0  0
 12  3  2  0     0  0
 13  8  2  0     0  0
 14 17  2  0     0  0
 15  2  1  0     0  0
 16 31  1  0     0  0
 17 12  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 10  2  0     0  0
 25 10  2  0     0  0
 26  4  1  0     0  0
 27  8  1  0     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
 33 12  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 35  2  0     0  0
 39 36  2  0     0  0
 40 37  1  0     0  0
 41 34  1  0     0  0
 42 39  1  0     0  0
 43 41  2  0     0  0
  6 11  2  0     0  0
 32 16  2  0     0  0
 13 14  1  0     0  0
 38 43  1  0     0  0
 40 42  2  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.91721462968355

><pIC50 value against TTDR01224>
8.39794000867204

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    4.5167   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -3.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5167   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0917   -6.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0500   -6.6125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5417   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1375   -3.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7042   -5.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -5.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -6.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6750   -6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500   -3.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1208   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7583   -3.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4917   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 25  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  4  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 26  2  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 10  6  2  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
6

$$$$

  SciTegic01161211252D

 22 23  0  0  0  0            999 V2000
   10.5790    0.2416    0.0000 C   0  0
   10.5778   -0.5856    0.0000 C   0  0
   11.2925   -0.9982    0.0000 C   0  0
   12.0088   -0.5851    0.0000 C   0  0
   12.0059    0.2452    0.0000 C   0  0
   11.2907    0.6544    0.0000 C   0  0
   11.2882    1.4791    0.0000 S   0  0
   12.0013    1.8936    0.0000 N   0  0
   10.6971    2.0702    0.0000 O   0  0
   10.4846    1.2704    0.0000 O   0  0
   11.2923   -1.8230    0.0000 N   0  0
   10.5779   -2.2353    0.0000 C   0  0  2  0  0  0
    9.8673   -1.8203    0.0000 O   0  0
    9.1549   -2.2291    0.0000 C   0  0  1  0  0  0
    9.1505   -3.0541    0.0000 C   0  0  1  0  0  0
    9.8646   -3.4690    0.0000 C   0  0  1  0  0  0
   10.5829   -3.0585    0.0000 C   0  0  1  0  0  0
    8.4423   -1.8138    0.0000 C   0  0
    8.4456   -0.9890    0.0000 O   0  0
    8.4345   -3.4637    0.0000 O   0  0
    9.8616   -4.2938    0.0000 O   0  0
   11.2975   -3.4705    0.0000 O   0  0
  3 11  1  0
  5  6  2  0
 12 11  1  1
 12 13  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
 12 17  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 14 18  1  1
  7  9  2  0
 18 19  1  0
  4  5  1  0
 15 20  1  1
  7 10  2  0
 16 21  1  1
  2  3  1  0
 17 22  1  6
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
6

$$$$

          11280714532D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    1.3167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -4.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7917   -4.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8000   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9000   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -5.9042    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
6.38721614328026

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9875    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  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  8  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 18  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
    9.1875   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8667   -7.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9042   -6.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1417   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8250   -8.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1000   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -9.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0542   -9.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -3.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7375  -10.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4625   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1125   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1667   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7875   -6.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5542   -6.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2667   -7.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7417   -7.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4292   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2250   -8.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4042   -8.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7000   -8.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4625   -8.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1792   -9.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3667   -9.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6542   -9.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3375   -9.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375  -11.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4417  -10.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1125  -10.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5000   -5.2417    0.0000 Br  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  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13 11  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23  2  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34  9  1  0     0  0
 35 13  1  0     0  0
 36 35  2  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 10  1  0     0  0
 40 15  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.16749108729376

><pIC50 value against TTDR01224>
5.59345981956605

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 40  0     0  0            999 V2000
    0.8042   -3.9875    0.0000 N   0  3  0  0  0  0           0  0  0
    6.7792   -5.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3042   -7.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0875   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -8.2417    0.0000 O   0  5  0  0  0  0           0  0  0
    6.7875   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -6.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3375   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792   -2.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5167   -5.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5375   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 14  2  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 26  2  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 28  1  0     0  0
 27 28  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 31 19  1  0     0  0
 32 19  2  0     0  0
 33 22  1  0     0  0
 34 21  1  0     0  0
 35 22  1  0     0  0
 36 21  1  0     0  0
 37 32  1  0     0  0
 38 31  2  0     0  0
 39 38  1  0     0  0
  7  8  1  0     0  0
 37 39  2  0     0  0
 24 10  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR01224>
5.78251605578609

$$$$

          11280715442D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.3833    3.3458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3958   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0292   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3000   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    3.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3833    4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
 20 15  2  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 20 18  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.04575749056067

$$$$

          11280715122D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    2.3625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4042   -2.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3625   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8000   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9250   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167   -3.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -3.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3250   -2.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7833   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -0.7042    0.0000 C   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  2  1  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 13  1  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18  5  2  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 11  2  0     0  0
 22 14  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25 14  1  0     0  0
 26 12  1  0     0  0
 27 28  1  0     0  0
 28 26  2  0     0  0
  7  6  1  0     0  0
 13 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    4.3917   -2.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6750    1.4708    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2292   -3.9000    0.0000 N   0  3  0  0  0  0           0  0  0
    3.6792   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -4.7250    0.0000 O   0  5  0  0  0  0           0  0  0
    7.9500   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7 17  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 18  7  1  0     0  0
 20  6  2  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

  SciTegic01161211252D

 36 37  0  0  0  0            999 V2000
    1.4902   -3.8458    0.0000 C   0  0
    1.4891   -4.6732    0.0000 C   0  0
    2.2039   -5.0860    0.0000 C   0  0
    2.9203   -4.6727    0.0000 C   0  0
    2.9175   -3.8422    0.0000 C   0  0
    2.2021   -3.4330    0.0000 C   0  0
    0.7757   -3.4335    0.0000 C   0  0
    0.0613   -3.8461    0.0000 N   0  0
    3.6355   -5.0841    0.0000 S   0  0
    4.3493   -4.6704    0.0000 N   0  0
    3.2167   -5.7958    0.0000 O   0  0
    4.0417   -5.7958    0.0000 O   0  0
   -0.6533   -3.4338    0.0000 S   0  0
   -1.3676   -3.8465    0.0000 C   0  0  2  0  0  0
   -2.0836   -3.4270    0.0000 O   0  0
   -2.7959   -3.8362    0.0000 C   0  0  1  0  0  0
   -2.7999   -4.6615    0.0000 C   0  0  1  0  0  0
   -2.0855   -5.0760    0.0000 C   0  0  1  0  0  0
   -1.3671   -4.6652    0.0000 C   0  0  1  0  0  0
   -0.6533   -5.0789    0.0000 O   0  0
   -3.5159   -5.0715    0.0000 O   0  0
   -2.0881   -5.9010    0.0000 O   0  0
   -3.5089   -3.4211    0.0000 C   0  0
   -3.5060   -2.5961    0.0000 O   0  0
   -4.2190   -2.1811    0.0000 C   0  0
   -4.2160   -1.3561    0.0000 C   0  0
   -4.9349   -2.5911    0.0000 O   0  0
   -4.2289   -4.6564    0.0000 C   0  0
   -4.9448   -5.0664    0.0000 C   0  0
   -4.2260   -3.8315    0.0000 O   0  0
   -2.8039   -6.3113    0.0000 C   0  0
   -2.8065   -7.1363    0.0000 C   0  0
   -3.5171   -5.8965    0.0000 O   0  0
   -0.6547   -5.9039    0.0000 C   0  0
    0.0590   -6.3177    0.0000 C   0  0
   -1.3699   -6.3152    0.0000 O   0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  8 13  1  0
 25 27  2  0
  1  2  2  0
 21 28  1  0
 14 13  1  1
 28 29  1  0
 14 15  1  0
 28 30  2  0
  1  7  1  0
 22 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 20 34  1  0
  4  9  1  0
 34 35  1  0
 14 19  1  0
 34 36  2  0
M  END

><pIC50 value against TTDS00306>
7.87289520163519

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.0875   -8.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -4.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3667   -7.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8000   -7.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -8.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5167   -8.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5292   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -7.2000    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  3  2  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 19  2  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
  5  7  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.18708664335714

><pIC50 value against TTDR01224>
6.89279003035213

$$$$

          01220811382D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    8.9277  -23.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9266  -24.0232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6414  -24.4360    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3578  -24.0227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3550  -23.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6396  -22.7830    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0679  -22.7770    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7839  -23.1868    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2118  -24.4351    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4917  -24.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6206  -25.1517    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8047  -23.7175    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4455  -25.1560    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8543  -25.8726    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2043  -25.8640    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3794  -25.8597    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9631  -26.5720    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9706  -25.1431    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1381  -26.5677    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6793  -25.8769    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0851  -26.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9094  -26.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3264  -25.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9132  -25.1670    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0903  -25.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1514  -25.8892    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5667  -25.1764    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3917  -25.1796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7993  -25.8976    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6235  -25.9011    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0396  -25.1877    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6255  -24.4693    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8026  -24.4693    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 11 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  5  7  1  0     0  0
 29 30  1  0     0  0
 11 15  1  0     0  0
 30 31  2  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.02227639471115

><pIC50 value against TTDR01224>
5.22914798835786

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
    1.9292   -5.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8250   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5042   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8250   -3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -4.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8667   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8625   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -4.3917    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  1  2  0     0  0
  5  1  2  0     0  0
  6 27  1  0     0  0
  7 22  1  0     0  0
  8 21  1  0     0  0
  9 20  1  0     0  0
 10 26  1  0     0  0
 11  1  1  0     0  0
 12 15  1  0     0  0
 13 29  1  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18  7  2  0     0  0
 19 10  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 35  1  0     0  0
 24  3  2  0     0  0
 25  3  1  0     0  0
 26 23  1  0     0  0
 27 36  1  0     0  0
 28 12  1  0     0  0
 29 34  1  0     0  0
 30  9  1  0     0  0
 31  8  1  0     0  0
 32 10  1  0     0  0
 33  7  1  0     0  0
 34 23  1  0     0  0
 35 28  1  0     0  0
 36 25  2  0     0  0
 37 24  1  0     0  0
 27 37  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
5.38721614328026

$$$$

  CDK    5/12/10,14:52

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.9170  -10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656  -10.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268  -10.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251  -11.5809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157  -11.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110  -11.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226  -11.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179  -12.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389  -10.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295  -12.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330  -12.5524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077  -12.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645  -11.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396  -11.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884  -12.3442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430  -13.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296  -12.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462  -11.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  1  2  0  0  0  0 
  1  2  1  0  0  0  0 
  5  6  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 
 14 10  2  0  0  0  0 
  6  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 18  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
7.14266750356873

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    6.5917   -5.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4417   -1.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1500   -2.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9125   -2.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6750   -2.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2125   -0.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1417   -3.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6792   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -0.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3167   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -3.6125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.1667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.4292   -3.1792    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1417   -4.4917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7 23  1  1     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 26  1  0     0  0
 19  1  1  0     0  0
 20 15  1  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 27  1  0     0  0
 24 10  1  0     0  0
 25 10  2  0     0  0
 26 36  1  0     0  0
 27 28  1  0     0  0
 28 18  1  0     0  0
  2 29  1  1     0  0
 30 13  1  0     0  0
 31 30  1  0     0  0
  3 32  1  1     0  0
 33 24  2  0     0  0
 34 25  1  0     0  0
 35 34  2  0     0  0
 36 38  1  0     0  0
 31 37  1  6     0  0
 38 35  1  0     0  0
 23 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  8 42  1  1     0  0
 35 33  1  0     0  0
 12  4  1  0     0  0
  5  6  1  0     0  0
 20  8  1  0     0  0
 31 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR01224>
6.18708664335714

$$$$

          11280715232D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    6.4417   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5042   -4.2667    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  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280714592D 1   1.00000     0.00000     0

 19 19  0     1  0            999 V2000
    1.3042    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -2.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12  5  2  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  5  1  0     0  0
  4 18  1  1     0  0
 19 18  1  0     0  0
 16  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.92081875395237

><pIC50 value against TTDR01224>
6.35654732351381

$$$$

          11280715422D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.2042   -1.7042    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6458    3.2458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4917   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    3.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4625    3.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0750   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9250    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.9375    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  7  1  0     0  0
  6 18  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18 21  2  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 26 24  2  0     0  0
  6 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.17392519729917

><pIC50 value against TTDR01224>
5.90308998699194

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    4.3542   -2.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3542   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -7.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -8.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -8.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -9.5542    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  2  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11 16  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 13  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18 11  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
6.08618614761628

$$$$

          11280715482D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    4.4792    0.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4917    0.1833    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    1.8333    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  4  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13 15  2  0     0  0
 14  6  1  0     0  0
 15 11  1  0     0  0
 14 11  1  0     0  0
 13  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.05551732784983

><pIC50 value against TTDR01224>
7.14266750356873

$$$$

          11280714582D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    4.7667    0.8333    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4875   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7750   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    1.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20 23  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 20  1  0     0  0
  9 17  1  0     0  0
 20 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
6.27164621797877

$$$$

          11280715142D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    6.5292   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -4.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3417   -4.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9125   -5.0792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2167   -3.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    1.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -0.8625    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 30  1  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  8  5  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.88605664769316

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    8.3542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7375   -4.9875    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1667   -4.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3042   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0375   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2125   -3.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8875   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0250   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9750   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5000   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.8583    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  8  2  1  0     0  0
 13 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.48148606012211

><pIC50 value against TTDR01224>
7.76955107862173

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 40  0     0  0            999 V2000
    6.2417    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -1.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    4.0292   -1.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0000    0.8708    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0792   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292    0.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3125   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5625   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7625   -2.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0250   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792    1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -4.5250    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.4875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125    1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9208   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 12  8  1  0     0  0
 13 30  2  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 11  1  0     0  0
 22 10  2  0     0  0
 23  9  1  0     0  0
 24 11  2  0     0  0
 25 11  2  0     0  0
 26 11  2  0     0  0
 27  4  1  0     0  0
 28 22  1  0     0  0
 29 32  2  0     0  0
 30 31  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 15  1  0     0  0
 35 16  1  0     0  0
 36 16  1  0     0  0
 37 16  1  0     0  0
 38 15  1  0     0  0
 39 28  1  0     0  0
  6 12  2  0     0  0
 29 13  1  0     0  0
 28 23  2  0     0  0
M  CHG  2   2   1  21  -1
M  END

><pIC50 value against TTDS00306>
8.50445566245355

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280715032D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -0.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  1  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  2  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
  6  3  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280715122D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    2.7292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0875   -0.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3917   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1875   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9083   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  9  1  0     0  0
 13  2  1  0     0  0
 14  8  2  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 16  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.0268721464003

><pIC50 value against TTDR01224>
6.0268721464003

$$$$

          11280715452D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
   -1.6000    3.4083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3375   -0.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    3.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4250    3.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6375   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1417    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6000    4.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3125    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3125    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3 14  1  0     0  0
  4  5  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  7  1  0     0  0
  7 10  1  6     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 21  1  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  1  1  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22  9  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25  8  1  0     0  0
 26 15  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
 23 21  2  0     0  0
 15  4  1  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.32790214206428

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.6542    0.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3375   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8500   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -7.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -8.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3 13  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  2  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  6  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 17  1  0     0  0
 20 24  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 19  1  0     0  0
 19 18  2  0     0  0
 22  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    7.4917   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -7.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8292   -7.3875    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1542   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -6.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -6.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -7.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5292   -7.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -6.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -8.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -7.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.9417    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15  2  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18 10  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
6.76955107862173

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    8.2167   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -4.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5500   -4.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8792   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -5.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -6.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -6.0000    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  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 16  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.49485002168009

$$$$

  SciTegic01091216402D

 20 21  0  0  0  0            999 V2000
   19.9867    2.0363    0.0000 S   0  0
   20.7015    2.4499    0.0000 O   0  0
   19.9859    2.8621    0.0000 O   0  0
   13.8053    2.7478    0.0000 C   0  0
   13.3882    2.0367    0.0000 C   0  0
   13.7953    1.3220    0.0000 C   0  0
   14.6195    1.3172    0.0000 C   0  0
   15.0348    2.0330    0.0000 C   0  0
   14.6253    2.7448    0.0000 C   0  0
   15.8621    2.0365    0.0000 C   0  0
   16.6879    2.0361    0.0000 C   0  0
   17.5137    2.0357    0.0000 C   0  0
   17.9218    1.3208    0.0000 C   0  0
   18.7468    1.3201    0.0000 C   0  0
   19.1609    2.0356    0.0000 C   0  0
   18.7439    2.7534    0.0000 C   0  0
   17.9202    2.7506    0.0000 C   0  0
   20.4002    1.3215    0.0000 N   0  0
   13.3963    3.4651    0.0000 O   0  0
   13.8130    4.1801    0.0000 C   0  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 15  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
  8 10  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00306>
5.31069114087638

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          03140815512D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   19.2404   -4.6252    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0238   -5.4210    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7137   -5.8731    0.0000 S   0  0  0  0  0  0           0  0  0
   20.3568   -5.3566    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0643   -4.5854    0.0000 N   0  0  0  0  0  0           0  0  0
   18.2524   -5.7136    0.0000 N   0  0  0  0  0  0           0  0  0
   21.0667   -5.7667    0.0000 S   0  0  0  0  0  0           0  0  0
   17.5333   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5320   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8195   -5.7137    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1044   -5.3023    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3906   -5.7160    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6755   -5.3046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6741   -4.4796    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9590   -4.0683    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3879   -4.0660    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
  3  4  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  4  7  2  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.05305672930218

><pIC50 value against TTDR01224>
5.06905096883248

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
   -0.2510   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -1.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.0489    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  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
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.20760831050175

><pIC50 value against TTDR01224>
5

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.2917   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.5083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3292   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -3.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3250   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6667   -4.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5250   -4.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8792   -1.2917    0.0000 Br  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 10  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22 19  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 13  1  0     0  0
 10 12  2  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90308998699194

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280714492D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    7.1792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -0.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5250   -1.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.1917    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  1  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
  4  7  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.42021640338319

$$$$

  SciTegic11161111432D

 30 30  0  0  0  0            999 V2000
    9.3989  -16.1404    0.0000 O   0  0
    9.8156  -16.8571    0.0000 S   0  0
   10.2279  -16.1379    0.0000 O   0  0
    6.2493  -18.1000    0.0000 C   0  0
    6.9643  -18.5115    0.0000 C   0  0
    7.6782  -18.0981    0.0000 C   0  0
    8.3933  -18.5130    0.0000 C   0  0
    9.1068  -18.1003    0.0000 C   0  0
    9.1061  -17.2744    0.0000 C   0  0
    8.3861  -16.8630    0.0000 C   0  0
    7.6756  -17.2781    0.0000 C   0  0
   10.5350  -17.2706    0.0000 N   0  0
    1.9625  -22.2250    0.0000 N   0  0
    2.6769  -21.8125    0.0000 C   0  0  2  0  0  0
    3.3914  -22.2250    0.0000 C   0  0
    4.1059  -21.8125    0.0000 O   0  0
    3.3914  -23.0500    0.0000 O   0  0
    2.6769  -20.9875    0.0000 C   0  0
    3.3914  -20.5750    0.0000 C   0  0
    3.3914  -19.7500    0.0000 C   0  0
    4.1059  -19.3375    0.0000 C   0  0
    4.1059  -18.5125    0.0000 N   0  0
    4.8203  -18.1000    0.0000 C   0  0
    4.8203  -17.2750    0.0000 S   0  0
    5.5348  -18.5125    0.0000 N   0  0
    2.6769  -23.4625    0.0000 B   0  0
    2.6769  -24.2875    0.0000 C   0  0
    1.9625  -23.0500    0.0000 C   0  0
    1.2480  -23.4625    0.0000 C   0  0
    1.9625  -24.7000    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
  3  2  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9  2  1  0
  2 12  1  0
  2  1  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
 26 27  1  0
 14 15  1  0
 26 28  1  0
 19 20  1  0
 28 29  1  0
 27 30  1  0
 20 21  1  0
 15 16  2  0
 21 22  1  0
 22 23  1  0
 15 17  1  0
 23 24  2  0
 13 14  1  0
 23 25  1  0
 14 18  1  1
 25  4  1  0
 17 26  1  0
 18 19  1  0
M  END

><pIC50 value against TTDS00306>
8.01322826573375

><pIC50 value against TTDR01224>
7.0268721464003

$$$$

  SciTegic12141210072D

 35 35  0  0  0  0            999 V2000
    1.5183   -3.6495    0.0000 C   0  0
    0.7105   -3.4203    0.0000 S   0  0
    2.1714   -3.1511    0.0000 S   0  0
    2.8417   -3.6266    0.0000 C   0  0
    1.7761   -4.4058    0.0000 N   0  0
    2.6011   -4.4058    0.0000 N   0  0
    3.5636   -3.2198    0.0000 N   0  0
    4.2855   -3.6323    0.0000 C   0  0
    0.9511   -2.6183    0.0000 O   0  0
    0.4870   -4.2281    0.0000 O   0  0
   12.7417   -5.1906    0.0000 C   0  0
   13.3776   -2.8016    0.0000 C   0  0
    6.4339   -4.8984    0.0000 C   0  0
   -0.0802   -3.1969    0.0000 N   0  0
    5.7292   -3.6495    0.0000 N   0  0
   12.3636   -3.8156    0.0000 N   0  0
    4.2683   -4.4687    0.0000 O   0  0
    5.0073   -3.2312    0.0000 C   0  0
   13.5323   -4.9730    0.0000 O   0  0
    7.1558   -4.4859    0.0000 O   0  0
   12.7933   -2.2172    0.0000 O   0  0
    5.7120   -4.4745    0.0000 C   0  0
   12.1573   -4.6120    0.0000 C   0  0
   13.1714   -3.5980    0.0000 C   0  0
   12.5183   -5.9870    0.0000 O   0  0
    6.4339   -5.7292    0.0000 O   0  0
   14.1683   -2.5839    0.0000 O   0  0
   10.2495   -3.6495    0.0000 O   0  0
    7.9808   -3.6495    0.0000 O   0  0
    6.4511   -3.2370    0.0000 C   0  0
   11.7964   -3.2370    0.0000 C   0  0
    7.2761   -3.2370    0.0000 C   0  0
   10.9714   -3.2370    0.0000 C   0  0
    8.7026   -3.2370    0.0000 C   0  0
    9.5276   -3.2370    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  1  2  0
  6  5  1  0
  7  4  1  0
  8  7  1  0
  9  2  2  0
 10  2  2  0
 11 23  1  0
 12 24  1  0
 13 22  1  0
 14  2  1  0
 15 18  1  0
 16 31  1  0
 17  8  2  0
 18  8  1  0
 19 11  2  0
 20 13  2  0
 21 12  2  0
 22 15  1  0
 23 16  1  0
 24 16  1  0
 25 11  1  0
 26 13  1  0
 27 12  1  0
 28 35  1  0
 29 32  1  0
 30 15  1  0
 31 33  1  0
 32 30  1  0
 33 28  1  0
 34 29  1  0
 35 34  1  0
  6  4  2  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    5.4667   -5.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7292   -4.7750    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5917   -5.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7667   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0167   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -6.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -8.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    9.5875   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5875   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -4.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 11  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 20  1  0     0  0
 10  1  1  0     0  0
 11 29  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  4  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  4  2  0     0  0
 20 31  1  0     0  0
 21  5  1  0     0  0
 22  6  2  0     0  0
 23  3  1  0     0  0
 24  9  2  0     0  0
 25 22  1  0     0  0
 26 10  1  0     0  0
 27 10  2  0     0  0
 28  7  1  0     0  0
 29 32  2  0     0  0
 30 33  1  0     0  0
 31 35  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 26  2  0     0  0
 36  6  1  0     0  0
 37  5  1  0     0  0
 38 25  1  0     0  0
 34 31  2  0     0  0
 30 11  2  0     0  0
 21 25  2  0     0  0
M  CHG  2   2   1  14  -1
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

  SciTegic01161211212D

 21 22  0  0  0  0            999 V2000
   14.8987    3.3075    0.0000 C   0  0
   14.8976    2.4803    0.0000 C   0  0
   15.6122    2.0675    0.0000 C   0  0
   16.3285    2.4808    0.0000 C   0  0
   16.3257    3.3111    0.0000 C   0  0
   15.6104    3.7201    0.0000 C   0  0
   14.1830    2.0685    0.0000 N   0  0
   13.4690    2.4814    0.0000 S   0  0
   12.7544    2.0696    0.0000 C   0  0
   13.8755    3.1991    0.0000 O   0  0
   12.8799    3.0700    0.0000 O   0  0
   12.0413    2.4848    0.0000 C   0  0
   11.3272    2.0736    0.0000 C   0  0
   11.3261    1.2480    0.0000 C   0  0
   12.0450    0.8352    0.0000 C   0  0
   12.7562    1.2488    0.0000 C   0  0
   10.6120    0.8353    0.0000 N   0  0
   15.6120    1.2428    0.0000 S   0  0
   14.8976    0.8306    0.0000 N   0  0
   16.3207    1.6621    0.0000 O   0  0
   16.0165    0.5332    0.0000 O   0  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 12 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
 16  9  1  0
  7  8  1  0
 14 17  1  0
  3 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
  8 10  2  0
 18 21  2  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.73282827159699

$$$$

  SciTegic10041218052D

 27 30  0  0  1  0            999 V2000
   11.1838   -3.6202    0.0000 S   0  0
    9.7547   -5.1799    0.0000 C   0  0  1  0  0  0
    9.7231   -5.9797    0.0000 C   0  0  2  0  0  0
    9.0326   -6.3558    0.0000 C   0  0  1  0  0  0
    8.3416   -5.9229    0.0000 C   0  0  1  0  0  0
    7.6387   -6.3067    0.0000 C   0  0
   10.4494   -4.7999    0.0000 C   0  0  1  0  0  0
    7.6107   -7.1188    0.0000 C   0  0
   10.4730   -3.9997    0.0000 O   0  0
    9.0924   -4.7357    0.0000 C   0  0
    8.3734   -5.1150    0.0000 C   0  0
   11.1049   -6.0284    0.0000 C   0  0
    9.0089   -7.1600    0.0000 C   0  0
    6.9553   -5.8862    0.0000 C   0  0
   11.5553   -4.3308    0.0000 O   0  0
   10.7960   -2.9172    0.0000 O   0  0
    8.2940   -7.5394    0.0000 C   0  0
   11.1285   -5.2283    0.0000 C   0  0
    6.9080   -7.4945    0.0000 C   0  0
   11.8907   -3.2406    0.0000 N   0  0
    6.2288   -7.0741    0.0000 C   0  0
    6.2523   -6.2740    0.0000 C   0  0
    9.7904   -4.3801    0.0000 C   0  0
    5.5180   -7.4536    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  7  1  0
  3  2  1  0
  4  3  1  0
  5 11  1  0
  6  5  1  0
  7  9  1  1
  8  6  2  0
  9  1  1  0
 10  2  1  0
 11 10  1  0
 12 18  1  0
 13  4  1  0
 14  6  1  0
 15  1  2  0
 16  1  2  0
 17 13  1  0
 18  7  1  0
 19  8  1  0
 20  1  1  0
 21 22  1  0
 22 14  2  0
  2 23  1  1
 24 21  1  0
 12  3  1  0
  4  5  1  0
 17  8  1  0
 21 19  2  0
  5 25  1  6
  4 26  1  1
  3 27  1  6
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280714582D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    3.1042   -1.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8250   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -2.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3917   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -4.5375    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  9  1  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18 10  2  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 10  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
  9 16  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.20760831050175

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

          11280715472D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
   -0.8333    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.5333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5708    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6208    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1750   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5750   -0.2917    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  6  1  0     0  0
  8  4  1  0     0  0
  9  7  2  0     0  0
 10  7  1  0     0  0
  5  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.05551732784983

><pIC50 value against TTDR01224>
5.34678748622466

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    8.8875   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2167   -6.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8917   -7.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0542   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5542   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3000   -5.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -3.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7167   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292   -3.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -8.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -2.4667    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10 18  1  0     0  0
 11 19  1  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19 25  1  0     0  0
 20  5  1  0     0  0
 21 11  2  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 28  2  0     0  0
 26  8  1  0     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
  2  8  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.88605664769316

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280715492D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   14.7794  -12.6817    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7780  -13.5093    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4910  -13.9223    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2103  -13.5088    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2071  -12.6777    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4891  -12.2690    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4851  -11.4440    0.0000 C   0  0  3  0  0  0           0  0  0
   15.4775  -10.6147    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3101  -11.4383    0.0000 S   0  0  3  0  0  0           0  0  0
   14.6602  -11.4540    0.0000 F   0  0  0  0  0  0           0  0  0
   17.1321  -11.4351    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3057  -10.6133    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3176  -12.2632    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4896  -14.7472    0.0000 Br  0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  7 10  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
  9 13  2  0     0  0
  1  2  2  0     0  0
  3 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0087739243075

><pIC50 value against TTDR01224>
6.56383735295924

$$$$

  SciTegic01161211242D

 41 43  0  0  0  0            999 V2000
    2.7694   -6.4125    0.0000 C   0  0
    2.7682   -7.2398    0.0000 C   0  0
    3.4831   -7.6527    0.0000 C   0  0
    3.4813   -5.9997    0.0000 C   0  0
    4.1966   -6.4088    0.0000 C   0  0
    4.1969   -7.2399    0.0000 C   0  0
    4.9874   -7.4965    0.0000 N   0  0
    5.4740   -6.8239    0.0000 C   0  0
    4.9865   -6.1526    0.0000 C   0  0
    5.3968   -5.4385    0.0000 C   0  0
    6.2229   -5.4379    0.0000 C   0  0
    6.6336   -4.7233    0.0000 C   0  0
    6.2193   -4.0088    0.0000 C   0  0
    5.3901   -4.0134    0.0000 C   0  0
    4.9831   -4.7286    0.0000 C   0  0
    6.1889   -7.2357    0.0000 C   0  0
    6.1898   -8.0606    0.0000 N   0  0
    6.9030   -6.8224    0.0000 O   0  0
    6.9048   -8.4724    0.0000 N   0  3
    2.0548   -6.0001    0.0000 S   0  0
    1.3405   -6.4128    0.0000 N   0  0
    1.4667   -5.4125    0.0000 O   0  0
    2.6375   -5.4125    0.0000 O   0  0
    6.9015   -9.2951    0.0000 C   0  0
    7.6156   -9.7068    0.0000 C   0  0
    8.3307   -9.2934    0.0000 C   0  0
    8.3271   -8.4641    0.0000 C   0  0
    7.6124   -8.0563    0.0000 C   0  0
    6.1864   -9.7064    0.0000 C   0  0
    7.6072   -7.2313    0.0000 C   0  0
    9.0461   -9.7042    0.0000 C   0  0
    7.4586   -4.7217    0.0000 F   0  0
    4.1581   -4.7328    0.0000 F   0  0
    4.9734   -3.3014    0.0000 F   0  0
    6.6291   -3.2928    0.0000 F   0  0
    6.6364   -6.1518    0.0000 F   0  0
   10.0517   -4.2704    0.0000 Cl  0  0
    9.4662   -3.6850    0.0000 O   0  0
   10.6329   -3.6850    0.0000 O   0  0
    9.4662   -4.8517    0.0000 O   0  0
   10.6329   -4.8517    0.0000 O   0  5
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 12 32  1  0
 15 33  1  0
 14 34  1  0
  9 10  1  0
 13 35  1  0
  5  4  2  0
 11 36  1  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
 37 39  2  0
 37 38  2  0
 37 40  2  0
 37 41  1  0
M  CHG  2  19   1  41  -1
M  END

><pIC50 value against TTDS00306>
9.05551732784983

><pIC50 value against TTDR01224>
9.03151705144606

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    6.8667   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7292   -4.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -1.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4917   -3.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8000   -3.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0875   -2.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5625   -2.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3250   -3.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8875   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5625   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7000   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7917   -4.7750    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5625   -3.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 31  1  1     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  2  2  0     0  0
 22  2  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 18  1  0     0  0
 26  2  1  0     0  0
 27 20  1  0     0  0
 28 13  1  0     0  0
 29 23  2  0     0  0
 30 12  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 23  1  0     0  0
  4 34  1  1     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 35  1  0     0  0
  6 38  1  1     0  0
 37 39  1  6     0  0
 31 40  1  6     0  0
  7 41  1  6     0  0
 13 42  1  1     0  0
  8 43  1  6     0  0
 10 12  1  0     0  0
 25 36  2  0     0  0
 16  7  1  0     0  0
  8  9  1  0     0  0
 27 13  1  0     0  0
 37 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.55284196865778

><pIC50 value against TTDR01224>
7.31875876262441

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    2.6792   -4.3417    0.0000 N   0  3  0  0  0  0           0  0  0
    7.8292   -5.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -7.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9625   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.3750    0.0000 O   0  5  0  0  0  0           0  0  0
    7.8375   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.1042    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
    0.5375   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  2  1  0     0  0
 18 15  2  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21 25  2  0     0  0
 22 26  1  0     0  0
 23 24  1  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 26 23  2  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 18  1  0     0  0
 16 18  1  0     0  0
 22  7  2  0     0  0
M  CHG  2   1   1   9  -1
M  END

><pIC50 value against TTDS00306>
7.10237290870956

><pIC50 value against TTDR01224>
5.74472749489669

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    6.4792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6167   -2.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3542   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6042   -3.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3292   -3.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0917   -4.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8542   -3.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8542   -1.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1292   -3.0417    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
    6.6792   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4250   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -6.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2375   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -5.2167    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0792   -3.8917    0.0000 H   0  0  0  0  0  0           0  0  0
    3.6042   -3.9042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 31  1  1     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16 19  1  0     0  0
 17  7  1  0     0  0
 18 11  2  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21  2  2  0     0  0
 22  2  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 18  1  0     0  0
 26  2  1  0     0  0
 27 20  1  0     0  0
 28 15  1  0     0  0
 29 23  2  0     0  0
 30 14  2  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 10 33  1  6     0  0
 34 23  1  0     0  0
  3 35  1  1     0  0
 36 17  1  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
  7 39  1  1     0  0
 38 40  1  6     0  0
 31 41  1  6     0  0
 15 42  1  1     0  0
  5 43  1  6     0  0
  6 44  1  6     0  0
 11 14  1  0     0  0
 25 37  2  0     0  0
 16  6  1  0     0  0
  5  9  1  0     0  0
 27 15  1  0     0  0
 38 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.18708664335714

><pIC50 value against TTDR01224>
7.2518119729938

$$$$

          03140815512D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   11.3904   -2.8752    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1738   -3.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8637   -4.1231    0.0000 S   0  0  0  0  0  0           0  0  0
   12.5068   -3.6066    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2143   -2.8354    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4024   -3.9636    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2167   -4.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6833   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6820   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9695   -3.9637    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2544   -3.5523    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5406   -3.9660    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8255   -3.5546    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8232   -2.7290    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1089   -2.3178    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3941   -2.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3981   -3.5607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1130   -3.9683    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6784   -2.3211    0.0000 O   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.41680122603138

><pIC50 value against TTDR01224>
5.09528445472132

$$$$

  SciTegic12011114242D

 17 17  0  0  0  0            999 V2000
   -5.1151   -3.4008    0.0000 C   0  0
   -5.1163   -4.2285    0.0000 N   0  0
   -4.4015   -4.6414    0.0000 C   0  0
   -3.6846   -4.2281    0.0000 C   0  0
   -3.6875   -3.3971    0.0000 C   0  0
   -4.4033   -2.9880    0.0000 C   0  0
   -2.9776   -2.9832    0.0000 N   0  3
   -2.2609   -3.3948    0.0000 C   0  0
   -1.5485   -2.9803    0.0000 C   0  0
   -1.5512   -2.1540    0.0000 C   0  0
   -2.2722   -1.7444    0.0000 C   0  0
   -2.9821   -2.1612    0.0000 C   0  0
   -2.9695   -4.6394    0.0000 S   0  0
   -2.9682   -5.4648    0.0000 N   0  0
   -2.5633   -3.9220    0.0000 O   0  0
   -2.1462   -4.6387    0.0000 O   0  0
   -3.9054   -2.0171    0.0000 Cl  0  5
  3  4  2  0
  8  9  1  0
  1  2  2  0
  9 10  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  5  6  2  0
  4 13  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 13 15  2  0
 13 16  2  0
  7  8  2  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDS00306>
6.99139982823808

><pIC50 value against TTDR01224>
5.11918640771921

$$$$

          11280715452D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   10.3042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6042    1.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   10.3042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8875    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4542   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1875    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0292    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292    0.6833    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0167   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3292    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1667    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4542    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -1.3917    0.0000 Br  0  0  0  0  0  0           0  0  0
   12.4500   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11 23  1  0     0  0
 12  3  1  0     0  0
 13 32  2  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21 12  2  0     0  0
 22 21  1  0     0  0
 23 30  2  0     0  0
 24  4  2  0     0  0
 25  4  2  0     0  0
 26  8  1  0     0  0
 27 11  1  0     0  0
 28  9  2  0     0  0
 29  4  1  0     0  0
 30 36  1  0     0  0
 31 14  2  0     0  0
 32 33  1  0     0  0
 33 17  2  0     0  0
 34 22  1  0     0  0
 35 39  1  0     0  0
 36 19  2  0     0  0
 37 18  1  0     0  0
 38 14  1  0     0  0
 39 26  2  0     0  0
 40 35  1  0     0  0
  6  2  1  0     0  0
 35 20  2  0     0  0
 30 28  1  0     0  0
 22 10  2  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.36653154442041

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

          11280714522D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    6.4542   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -5.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4625   -7.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9875   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -6.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -7.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -7.8542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5417   -7.2042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6000   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 25  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22 24  1  0     0  0
 23 17  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.61978875828839

><pIC50 value against TTDR01224>
6.39254497678533

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    8.3542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7292   -3.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1625   -3.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3042   -3.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292    0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.3625    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 26  1  0     0  0
 24  8  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
  8  2  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.61978875828839

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715552D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   -1.6574   -0.0272    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9171   -0.3851    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3399    0.2079    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7242    0.9385    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5435    0.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3098    1.6470    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5152    1.6423    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9337    2.3550    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7587    2.3503    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5232    3.0724    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1608    1.6301    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9850    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4009    2.3405    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9895    3.0579    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    3.0594    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3855   -0.4140    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.3731   -1.2613    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6567   -1.6717    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0895   -1.6717    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0895   -2.4967    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8017   -1.2613    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.5181   -1.6717    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8017   -0.4363    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0895   -0.0218    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2259    2.3380    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0493    2.3381    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2247    1.5130    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2286    3.1629    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6524   -2.4967    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9394   -2.9033    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3653   -2.9108    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8044   -2.9071    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8044   -3.7320    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5195   -2.4967    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2310   -1.2534    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9481   -1.6642    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2267   -0.4285    0.0000 O   0  0  0  0  0  0           0  0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  1     0  0
 17 19  1  0     0  0
 19 20  1  6     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 18 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15  9  1  0     0  0
 20 32  1  0     0  0
  1  2  1  0     0  0
 32 33  2  0     0  0
 16  1  1  1     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 22 35  1  0     0  0
  3  4  1  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 35 37  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.5543957967264

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    7.8542   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0292   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7625   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.2167    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  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 18  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

          11280715312D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -6.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 18  1  0     0  0
  6 13  1  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 21 17  2  0     0  0
  7  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
7.03621217265444

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.0542   -0.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0542   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.2042   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -5.8875    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 14  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13  2  1  0     0  0
 14 13  2  0     0  0
 15  7  2  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20 10  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.24412514432751

$$$$

          11280715242D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    8.1042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6250   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6250   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9292   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15 10  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
  5  6  2  0     0  0
 12 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.76955107862173

$$$$

          11280715542D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
   11.2963  -22.0848    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7679  -22.7634    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5598  -22.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5791  -21.7040    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7982  -21.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2913  -21.2878    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0100  -21.6960    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7223  -21.2799    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4373  -21.6901    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7159  -20.4554    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4385  -22.5150    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1527  -22.9252    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8639  -22.5052    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8606  -21.6782    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1421  -21.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5832  -22.9126    0.0000 S   0  0  3  0  0  0           0  0  0
   18.3495  -23.2062    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2321  -23.6609    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9399  -22.1695    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5777  -22.4990    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5777  -23.3240    0.0000 C   0  0  2  0  0  0           0  0  0
   11.2940  -23.7344    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8613  -23.7344    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8613  -24.5594    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1490  -23.3240    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4327  -23.7344    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1490  -22.4990    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8613  -22.0845    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4327  -22.0845    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4327  -21.2595    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
  1  2  1  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 16 18  2  0     0  0
  8  9  1  0     0  0
 16 19  2  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
  2  3  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 20  1  1  1     0  0
 20 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  1     0  0
 23 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  1     0  0
 29 30  1  0     0  0
 20 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09151498112135

><pIC50 value against TTDR01224>
5.23657200643706

$$$$

  SciTegic01161211252D

 21 22  0  0  0  0            999 V2000
   13.0852   -7.9678    0.0000 C   0  0
   13.0841   -8.7949    0.0000 C   0  0
   13.7987   -9.2075    0.0000 C   0  0
   14.5148   -8.7944    0.0000 C   0  0
   14.5120   -7.9642    0.0000 C   0  0
   13.7969   -7.5551    0.0000 C   0  0
   13.7944   -6.7305    0.0000 S   0  0
   14.5074   -6.3160    0.0000 N   0  0
   13.2033   -6.1394    0.0000 O   0  0
   12.9909   -6.9391    0.0000 O   0  0
   13.7985  -10.0322    0.0000 N   0  0
   13.0841  -10.4444    0.0000 C   0  0  2  0  0  0
   12.3735  -10.0295    0.0000 O   0  0
   11.6614  -10.4382    0.0000 C   0  0  1  0  0  0
   11.6569  -11.2632    0.0000 C   0  0  2  0  0  0
   12.3708  -11.6780    0.0000 C   0  0  1  0  0  0
   13.0892  -11.2676    0.0000 C   0  0  2  0  0  0
   10.9411  -11.6727    0.0000 O   0  0
   12.3678  -12.5027    0.0000 O   0  0
   13.8038  -11.6795    0.0000 O   0  0
   10.9488  -10.0230    0.0000 C   0  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 12 11  1  1
 12 13  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
 12 17  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  6
  7  9  2  0
 16 19  1  1
  4  5  1  0
 17 20  1  1
  7 10  2  0
 14 21  1  1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
7.49485002168009

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -1.4333    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1917    0.9333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2208    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    0.1125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8208   -0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.1708    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.1750   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.7708    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  2  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13 11  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 14  2  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  7  6  2  0     0  0
 21 20  2  0     0  0
 22 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.03151705144606

><pIC50 value against TTDR01224>
5.15490195998574

$$$$

  CDK    9/15/10,16:21

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.0528   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6381   -1.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   -1.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879   -1.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -3.0718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -3.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -3.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -1.6405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -0.2139    0.0000 Cl  0  0  0  0  0  0  0  0  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 
  3  8  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 10 15  2  0  0  0  0 
  9 16  2  0  0  0  0 
  9 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 14 18  1  0  0  0  0 
 13 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.65757731917779

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

  SciTegic01161211222D

 12 12  0  0  0  0            999 V2000
   10.2592   -1.7490    0.0000 C   0  0
   10.2581   -2.5758    0.0000 C   0  0
   10.9724   -2.9884    0.0000 C   0  0
   11.6884   -2.5754    0.0000 C   0  0
   11.6856   -1.7453    0.0000 C   0  0
   10.9707   -1.3364    0.0000 C   0  0
   10.9678   -0.5081    0.0000 C   0  0
   11.6805   -0.0937    0.0000 O   0  0
   10.2525   -0.0980    0.0000 O   0  0
   12.4032   -2.9864    0.0000 O   0  0
   10.9722   -3.8130    0.0000 O   0  0
    9.5437   -2.9875    0.0000 O   0  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  6  7  1  0
  4  5  1  0
  4 10  1  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  2 12  1  0
M  END

><pIC50 value against TTDS00306>
5.64781748188864

><pIC50 value against TTDR01224>
5.49485002168009

$$$$

  SciTegic12131016252D

 23 24  0  0  0  0            999 V2000
   -1.6317  -13.4835    0.0000 C   0  0
   -2.3473  -13.0729    0.0000 C   0  0
   -3.0618  -13.4881    0.0000 C   0  0
   -3.0610  -14.3145    0.0000 C   0  0
   -2.3398  -14.7240    0.0000 C   0  0
   -1.6284  -14.3106    0.0000 C   0  0
   -3.7753  -14.7272    0.0000 N   0  3
   -3.7754  -15.5573    0.0000 O   0  0
   -4.4944  -14.3231    0.0000 O   0  5
   -0.9210  -12.2421    0.0000 C   0  0
   -0.9210  -13.0677    0.0000 N   0  0
   -0.2079  -13.4784    0.0000 C   0  0
    0.5052  -13.0677    0.0000 C   0  0
    0.5052  -12.2421    0.0000 C   0  0
   -0.2079  -11.8273    0.0000 C   0  0
    1.2218  -11.8335    0.0000 O   0  0
    1.2200  -13.4835    0.0000 S   0  0
    1.9361  -13.0698    0.0000 N   0  0
    0.8048  -14.1960    0.0000 O   0  0
    1.6303  -14.1960    0.0000 O   0  0
   -0.9152  -14.7180    0.0000 N   0  3
   -0.1981  -14.3062    0.0000 O   0  0
   -0.9078  -15.5458    0.0000 O   0  5
  6  1  1  0
  1  2  2  0
  4  7  1  0
 10 15  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  3  4  2  0
 14 16  2  0
 13 17  1  0
  7  8  2  0
 17 18  1  0
  7  9  1  0
 17 19  2  0
 10 11  1  0
 17 20  2  0
 11  1  1  0
  4  5  1  0
  6 21  1  0
  2  3  1  0
  5  6  2  0
 21 22  2  0
 21 23  1  0
M  CHG  4   7   1   9  -1  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.01322826573375

><pIC50 value against TTDR01224>
5.21467016498923

$$$$

          11280715052D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -0.0958   -5.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1083   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -3.4250    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5250   -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  5  1  0     0  0
  5 12  2  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12 11  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
  5  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
5.46852108295775

$$$$

  SciTegic01161211252D

 59 61  0  0  0  0            999 V2000
   13.5527  -18.3791    0.0000 C   0  0
   13.5516  -19.2065    0.0000 C   0  0
   14.2664  -19.6194    0.0000 C   0  0
   14.9828  -19.2060    0.0000 C   0  0
   14.9800  -18.3755    0.0000 C   0  0
   14.2646  -17.9664    0.0000 C   0  0
   12.8382  -17.9668    0.0000 C   0  0
   12.1238  -18.3795    0.0000 N   0  0
   15.6980  -19.6174    0.0000 S   0  0
   16.4118  -19.2038    0.0000 N   0  0
   15.2792  -20.3292    0.0000 O   0  0
   16.1042  -20.3292    0.0000 O   0  0
   11.4092  -17.9671    0.0000 S   0  0
   10.6949  -18.3798    0.0000 C   0  0  2  0  0  0
    9.9789  -17.9603    0.0000 O   0  0
    9.2666  -18.3695    0.0000 C   0  0  1  0  0  0
    9.2626  -19.1948    0.0000 C   0  0  2  0  0  0
    9.9770  -19.6094    0.0000 C   0  0  1  0  0  0
   10.6954  -19.1985    0.0000 C   0  0  1  0  0  0
   11.4092  -19.6123    0.0000 O   0  0
    8.5466  -19.6048    0.0000 O   0  0
    9.9743  -20.4344    0.0000 O   0  0
    8.5536  -17.9545    0.0000 C   0  0
    9.2586  -20.8446    0.0000 C   0  0
    9.2560  -21.6696    0.0000 C   0  0
    8.5454  -20.4298    0.0000 O   0  0
   11.4078  -20.4373    0.0000 C   0  0
   12.1215  -20.8510    0.0000 C   0  0
   10.6926  -20.8485    0.0000 O   0  0
    8.5565  -17.1295    0.0000 O   0  0
    9.2725  -16.7195    0.0000 C   0  0
    9.2754  -15.8945    0.0000 C   0  0
    9.9855  -17.1345    0.0000 O   0  0
    7.8320  -19.1929    0.0000 C   0  0  2  0  0  0
    7.8389  -18.3631    0.0000 O   0  0
    7.1293  -17.9494    0.0000 C   0  0  1  0  0  0
    6.4117  -18.3571    0.0000 C   0  0  1  0  0  0
    6.4082  -19.1830    0.0000 C   0  0  1  0  0  0
    7.1224  -19.6013    0.0000 C   0  0  1  0  0  0
    7.1192  -20.4263    0.0000 O   0  0
    5.6995  -17.9406    0.0000 O   0  0
    5.6916  -19.5918    0.0000 O   0  0
    7.1339  -17.1244    0.0000 C   0  0
    5.7042  -17.1156    0.0000 C   0  0
    4.9920  -16.6991    0.0000 C   0  0
    6.4209  -16.7071    0.0000 O   0  0
    4.9793  -19.1756    0.0000 C   0  0
    4.2627  -19.5843    0.0000 C   0  0
    4.9836  -18.3506    0.0000 O   0  0
    6.4032  -20.8361    0.0000 C   0  0
    6.4001  -21.6611    0.0000 C   0  0
    5.6903  -20.4209    0.0000 O   0  0
    7.8525  -16.7101    0.0000 O   0  0
    7.8232  -15.8856    0.0000 C   0  0
    7.0946  -15.4987    0.0000 C   0  0
    8.5226  -15.4480    0.0000 O   0  0
    8.5417  -18.7750    0.0000 H   0  0
   11.8167  -17.2500    0.0000 O   0  0
   10.9917  -17.2500    0.0000 O   0  0
 27 29  2  0
 14 15  1  0
 23 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 34 21  1  0
 34 35  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  6
  4  5  1  0
 37 41  1  1
 19 20  1  6
 38 42  1  1
  9 10  1  0
 36 43  1  1
 17 21  1  6
 41 44  1  0
  2  3  1  0
 44 45  1  0
 18 22  1  1
 44 46  2  0
  9 11  2  0
 42 47  1  0
 16 23  1  1
 47 48  1  0
  5  6  2  0
 47 49  2  0
 22 24  1  0
 40 50  1  0
  9 12  2  0
 50 51  1  0
 24 25  1  0
 50 52  2  0
  6  1  1  0
 43 53  1  0
 24 26  2  0
 53 54  1  0
  8 13  1  0
 54 55  1  0
 20 27  1  0
 54 56  2  0
  1  2  2  0
 34 57  1  6
 27 28  1  0
 13 58  2  0
 14 13  1  1
 13 59  2  0
M  END

><pIC50 value against TTDS00306>
7.23062267392386

><pIC50 value against TTDR01224>
5.30715308072277

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   13.1542    0.2083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5625   -0.4500    0.0000 S   0  0  3  0  0  0           0  0  0
   12.6750   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5125   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8042    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1875   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6750    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4500   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -1.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5667   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7625   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3000   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6667   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0292   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5667   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -1.6292    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 27  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 21  1  0     0  0
 10 24  1  0     0  0
 11 25  1  0     0  0
 12 26  1  0     0  0
 13  2  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16 44  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 12  2  0     0  0
 21 36  1  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 16  1  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 40  2  0     0  0
 28 38  1  0     0  0
 29  3  2  0     0  0
 30  3  1  0     0  0
 31 35  1  0     0  0
 32 37  1  0     0  0
 33 11  1  0     0  0
 34 12  1  0     0  0
 35 22  1  0     0  0
 36 32  1  0     0  0
 37 30  2  0     0  0
 38 31  2  0     0  0
 39 29  1  0     0  0
 40 31  1  0     0  0
 41 46  1  0     0  0
 42 47  1  0     0  0
 43 15  1  0     0  0
 44 45  1  0     0  0
 45 42  1  0     0  0
 46 43  1  0     0  0
 47 48  1  0     0  0
 48 41  1  0     0  0
 32 39  2  0     0  0
 28  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
6.47495519296316

$$$$

  SciTegic01161211252D

 42 44  0  0  0  0            999 V2000
   10.2651  -22.9916    0.0000 C   0  0
    9.5509  -23.4037    0.0000 C   0  0
    8.8384  -22.9880    0.0000 S   0  0
    8.1240  -23.4006    0.0000 C   0  0  2  0  0  0
    7.4080  -22.9812    0.0000 O   0  0
    6.6958  -23.3903    0.0000 C   0  0  1  0  0  0
    6.6917  -24.2157    0.0000 C   0  0  2  0  0  0
    7.4061  -24.6302    0.0000 C   0  0  1  0  0  0
    8.1246  -24.2194    0.0000 C   0  0  1  0  0  0
    8.8384  -24.6331    0.0000 O   0  0
    5.9758  -24.6256    0.0000 O   0  0
    7.4035  -25.4552    0.0000 O   0  0
    5.9828  -22.9753    0.0000 C   0  0
    5.9857  -22.1503    0.0000 O   0  0
   10.9818  -23.3934    0.0000 N   0  0
   11.5908  -22.8368    0.0000 N   0  0
   11.2496  -22.0856    0.0000 N   0  0
   10.4298  -22.1781    0.0000 C   0  0
   11.6535  -21.3711    0.0000 C   0  0
   12.4796  -21.3662    0.0000 C   0  0
   12.8866  -20.6495    0.0000 C   0  0
   12.4686  -19.9372    0.0000 C   0  0
   11.6394  -19.9461    0.0000 C   0  0
   11.2361  -20.6634    0.0000 C   0  0
   12.8747  -19.2191    0.0000 S   0  0
   13.6997  -19.2117    0.0000 N   0  0
   12.8667  -18.3917    0.0000 O   0  0
   12.1542  -18.8042    0.0000 O   0  0
    5.2727  -21.7353    0.0000 C   0  0
    5.2756  -20.9103    0.0000 C   0  0
    4.5568  -22.1452    0.0000 O   0  0
    5.2628  -24.2106    0.0000 C   0  0
    4.5469  -24.6206    0.0000 C   0  0
    5.2657  -23.3856    0.0000 O   0  0
    6.6877  -25.8654    0.0000 C   0  0
    6.6851  -26.6904    0.0000 C   0  0
    5.9746  -25.4507    0.0000 O   0  0
    8.8369  -25.4581    0.0000 C   0  0
    9.5507  -25.8719    0.0000 C   0  0
    8.1218  -25.8694    0.0000 O   0  0
    9.2458  -22.2708    0.0000 O   0  0
    8.4208  -22.2708    0.0000 O   0  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  7 11  1  6
 22 23  1  0
  1  2  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
  8 12  1  1
 22 25  1  0
  4  3  1  1
 25 26  1  0
  6 13  1  1
 25 27  2  0
  4  5  1  0
 25 28  2  0
 13 14  1  0
 14 29  1  0
  1 15  1  0
 29 30  1  0
  4  9  1  0
 29 31  2  0
  5  6  1  0
 11 32  1  0
  6  7  1  0
 32 33  1  0
  7  8  1  0
 32 34  2  0
 15 16  2  0
 12 35  1  0
 16 17  1  0
 35 36  1  0
 17 18  1  0
 35 37  2  0
 18  1  2  0
 10 38  1  0
  8  9  1  0
 38 39  1  0
 38 40  2  0
 19 20  2  0
  3 41  2  0
  9 10  1  6
  3 42  2  0
M  END

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR01224>
7.01322826573375

$$$$

  SciTegic05061116452D

 12 12  0  0  0  0            999 V2000
    0.0000    0.4123    0.0000 C   0  0
   -0.0012   -0.4145    0.0000 C   0  0
    0.7132   -0.8271    0.0000 C   0  0
    1.4291   -0.4140    0.0000 C   0  0
    1.4262    0.4159    0.0000 C   0  0
    0.7113    0.8248    0.0000 C   0  0
    0.7130   -1.6516    0.0000 O   0  0
   -0.0011   -2.0636    0.0000 C   0  0
    0.7089    1.6492    0.0000 O   0  0
    1.4216    2.0636    0.0000 C   0  0
   -0.7155   -0.8261    0.0000 O   0  0
   -1.4291   -0.4134    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
M  END

><pIC50 value against TTDS00306>
5.84466396253494

><pIC50 value against TTDR01224>
5.22475374025976

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -1.6458   -4.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6250   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    0.8833    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3250   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3625   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2708    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3708   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0958    1.7083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0583   -4.9042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2083   -4.8250    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.8000   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125   -6.5500    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1583   -6.4667    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3708   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -2.4250    0.0000 C   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  2  2  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  9 18  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18 23  2  0     0  0
 19 22  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 24  2  0     0  0
 23 24  1  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 25  1  0     0  0
  8  7  1  0     0  0
 19  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
   10.0125   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -9.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.4792  -10.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -8.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0500  -12.5417    0.0000 N   0  3  0  0  0  0           0  0  0
    9.2125   -8.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4792  -10.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8750   -9.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3292  -12.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500  -13.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292  -13.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750  -12.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292  -12.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292  -13.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1667   -8.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0667   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0625  -10.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167  -13.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667  -13.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375  -14.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -13.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292  -15.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917  -14.6417    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 14  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  9  6  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13 15  2  0     0  0
 14 12  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21  8  2  0     0  0
 22  8  2  0     0  0
 23  4  1  0     0  0
 24 12  2  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 10  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
  9  3  1  0     0  0
 16 13  1  0     0  0
 31 33  2  0     0  0
M  CHG  2   5   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

          11280714492D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    5.3375   -2.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6167    0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6250   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -4.0667    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 13  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13 15  2  0     0  0
 14 11  2  0     0  0
 15 11  1  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 18  1  0     0  0
 19 20  2  0     0  0
 12  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30980391997149

><pIC50 value against TTDR01224>
6.98716277529483

$$$$

  CDK    6/4/10,11:55

  3  2  0  0  0  0  0  0  0  0999 V2000
    3.7333   -5.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -5.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -5.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  1  2  0  0  0  0 
M  CHG  1   1   1
M  CHG  1   2  -1
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
11.9208187539524

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.0500    0.5208    0.0000 S   0  0  3  0  0  0           0  0  0
   11.4167   -3.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0542   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9792   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8542   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417    1.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1167   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.5417    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  2  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7 19  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15  5  2  0     0  0
 16 17  1  0     0  0
 17  8  2  0     0  0
 18  5  1  0     0  0
 19 23  2  0     0  0
 20 22  1  0     0  0
 21  8  1  0     0  0
 22 24  2  0     0  0
 23 24  1  0     0  0
 24 26  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
  6 16  2  0     0  0
  7 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.58502665202918

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
   12.1917   -7.2000    0.0000 C   0  0  2  0  0  0           0  0  0
   11.4792   -7.6125    0.0000 C   0  0  2  0  0  0           0  0  0
   12.1917   -6.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7667   -7.2000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6125   -5.9417    0.0000 S   0  0  3  0  0  0           0  0  0
   12.9792   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -6.3667    0.0000 C   0  0  2  0  0  0           0  0  0
   12.9792   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3042   -8.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4625   -6.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1417   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4875   -8.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1042   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -8.9125    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 15  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  1  9  1  6     0  0
  2 10  1  1     0  0
 11  9  1  0     0  0
  4 12  1  1     0  0
 13 10  1  0     0  0
  8 14  1  1     0  0
 15 14  1  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
  6 11  1  0     0  0
  8  4  1  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR01224>
6.5016894462104

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    7.0250    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.8417    0.0000 N   0  3  0  0  0  0           0  0  0
    4.8042   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7792    1.1083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8542   -0.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3125    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7125   -4.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0917   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -4.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    0.2917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -5.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917    1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.5833    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5417   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13 30  2  0     0  0
 14  3  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  9  1  0     0  0
 20 11  2  0     0  0
 21 10  1  0     0  0
 22  9  2  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  4  1  0     0  0
 26 21  2  0     0  0
 27 10  1  0     0  0
 28 11  1  0     0  0
 29 32  2  0     0  0
 30 31  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
  6 12  2  0     0  0
 29 13  1  0     0  0
 20 26  1  0     0  0
M  CHG  2   2   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.81247927916354

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

  SciTegic01161211212D

 16 16  0  0  0  0            999 V2000
    1.3773   -9.6803    0.0000 C   0  0
    1.3762  -10.5074    0.0000 C   0  0
    2.0907  -10.9201    0.0000 C   0  0
    2.8069  -10.5069    0.0000 C   0  0
    2.8041   -9.6767    0.0000 C   0  0
    2.0889   -9.2676    0.0000 C   0  0
    2.0905  -11.7448    0.0000 O   0  0
    2.8047  -12.1574    0.0000 S   0  0
    2.8045  -12.9821    0.0000 N   0  0
    3.0158  -11.3547    0.0000 O   0  0
    3.5989  -12.3669    0.0000 O   0  0
    3.5219  -10.9182    0.0000 F   0  0
    0.6616  -10.9192    0.0000 F   0  0
    3.5168   -9.2616    0.0000 F   0  0
    0.6630   -9.2681    0.0000 F   0  0
    2.0864   -8.4429    0.0000 F   0  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  4 12  1  0
  6  1  1  0
  2 13  1  0
  1  2  2  0
  5 14  1  0
  3  7  1  0
  1 15  1  0
  3  4  2  0
  6 16  1  0
M  END

><pIC50 value against TTDS00306>
6.94692155651658

><pIC50 value against TTDR01224>
6.38195190328791

$$$$

          11280715442D 1   1.00000     0.00000     0

  1  0  0     0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  5  0  0  0  0           0  0  0
M  CHG  1   1  -1
M  END

><pIC50 value against TTDS00306>
10.397940008672

><pIC50 value against TTDR01224>
12.2218487496164

$$$$

          11280715162D 1   1.00000     0.00000     0

 40 42  0     0  0            999 V2000
    1.0917  -16.2625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.9042  -17.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -17.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9125  -18.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2167  -17.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4042  -15.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917  -17.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167  -17.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833  -16.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042  -17.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833  -17.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -15.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542  -16.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792  -17.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542  -16.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    2.0792  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667  -16.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542  -17.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667  -17.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417  -15.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708  -17.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292  -18.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917  -15.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7792  -17.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1542  -18.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625  -18.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500  -17.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750  -17.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208  -14.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792  -18.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042  -14.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333  -17.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458  -18.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375  -18.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 16  2  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 28  2  0     0  0
 13 10  2  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16 24  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  5  1  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  3  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26 15  2  0     0  0
 27 13  1  0     0  0
 28 31  1  0     0  0
 29  7  1  0     0  0
 30  8  1  0     0  0
 31 24  2  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
 37 29  1  0     0  0
 38 33  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 11 13  1  0     0  0
  9 12  1  0     0  0
 38 40  2  0     0  0
  2  4  2  0     0  0
M  CHG  2   1   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
    0.8148   -9.1035    0.0000 C   0  0
    0.8137   -9.9305    0.0000 C   0  0
    1.5281  -10.3430    0.0000 C   0  0
    2.2441   -9.9300    0.0000 C   0  0
    2.2413   -9.0999    0.0000 C   0  0
    1.5263   -8.6909    0.0000 C   0  0
    1.5238   -7.8664    0.0000 S   0  0
    2.2367   -7.4520    0.0000 N   0  0
    0.7204   -8.0749    0.0000 O   0  0
    1.1036   -7.1462    0.0000 O   0  0
    1.5279  -11.1676    0.0000 C   0  0
    0.8137  -11.5798    0.0000 O   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

  SciTegic05161214222D

 37 38  0  0  0  0            999 V2000
    1.3361   -1.8750    0.0000 C   0  0
    1.3349   -2.7023    0.0000 C   0  0
    2.0497   -3.1152    0.0000 C   0  0
    2.7662   -2.7019    0.0000 C   0  0
    2.7633   -1.8713    0.0000 C   0  0
    2.0479   -1.4622    0.0000 C   0  0
    0.6215   -1.4626    0.0000 N   0  0
   -0.0929   -1.8753    0.0000 C   0  0
   -0.8074   -1.4630    0.0000 N   0  0
   -0.0927   -2.7003    0.0000 S   0  0
    3.4813   -3.1132    0.0000 S   0  0
    4.1951   -2.6996    0.0000 N   0  0
    3.0625   -3.8250    0.0000 O   0  0
    3.8875   -3.8250    0.0000 O   0  0
   -0.8076   -0.6380    0.0000 C   0  0  2  0  0  0
   -0.0898   -0.2212    0.0000 O   0  0
   -0.0881    0.6002    0.0000 C   0  0  1  0  0  0
   -0.8008    1.0164    0.0000 C   0  0  2  0  0  0
   -1.5170    0.6049    0.0000 C   0  0  1  0  0  0
   -1.5205   -0.2227    0.0000 C   0  0  1  0  0  0
   -2.2366   -0.6323    0.0000 O   0  0
   -2.2302    1.0197    0.0000 O   0  0
   -0.7979    1.8414    0.0000 O   0  0
    0.6279    1.0101    0.0000 C   0  0
    1.3409    0.5951    0.0000 O   0  0
   -2.9494   -0.2169    0.0000 C   0  0
   -3.6655   -0.6265    0.0000 O   0  0
   -2.9460    0.6081    0.0000 C   0  0
   -2.2275    1.8447    0.0000 C   0  0
    1.3379   -0.2299    0.0000 C   0  0
    2.0510   -0.6449    0.0000 O   0  0
    0.6220   -0.6399    0.0000 C   0  0
   -0.0819    2.2513    0.0000 C   0  0
   -0.0790    3.0763    0.0000 O   0  0
    0.6311    1.8363    0.0000 C   0  0
   -1.5118    2.2549    0.0000 O   0  0
   -2.9407    2.2594    0.0000 C   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  4 11  1  0
 18 23  1  6
  5  6  2  0
 17 24  1  1
 11 12  1  0
 24 25  1  0
  6  1  1  0
 21 26  1  0
 11 13  2  0
 26 27  2  0
  1  2  2  0
 26 28  1  0
 11 14  2  0
 22 29  1  0
  1  7  1  0
 25 30  1  0
 15  9  1  1
 30 31  2  0
 15 16  1  0
 30 32  1  0
  3  4  2  0
 23 33  1  0
  7  8  1  0
 33 34  2  0
 33 35  1  0
  8  9  1  0
 29 36  2  0
  4  5  1  0
 29 37  1  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
5.30715308072277

$$$$

  CDK    9/16/09,10:1

 23 24  0  0  0  0  0  0  0  0999 V2000
   16.6006  -20.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3199  -19.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3168  -18.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5986  -18.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8876  -19.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844  -18.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0992  -18.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1044  -19.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0292  -18.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8192  -18.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092  -17.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3562  -19.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8524  -20.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0274  -20.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222  -21.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6075  -19.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0126  -19.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7825  -19.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5500  -19.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928  -18.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978  -17.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3626  -19.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5377  -19.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  9 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
  9 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7 19  1  0  0  0  0 
 16 17  1  0  0  0  0 
 19  8  1  0  0  0  0 
 16 18  1  0  0  0  0 
  8  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  3  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  6  1  0  0  0  0 
 18 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.92081875395237

><pIC50 value against TTDR01224>
6.09151498112135

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    2.5917   -7.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0792   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -8.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -7.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -7.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3167   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -9.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3167   -9.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -8.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -8.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -8.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -8.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -9.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -9.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -8.7542    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  2  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10 14  1  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 16  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR01224>
5.99139982823808

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.4167   -3.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8875   -0.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2417   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2958   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1208   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -4.0375    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 11  1  0     0  0
  5  1  1  0     0  0
  6 17  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 20  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17 22  2  0     0  0
 18 21  1  0     0  0
 19  4  1  0     0  0
 20 23  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 20 24  1  0     0  0
 18  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

  SciTegic01161211242D

 33 34  0  0  0  0            999 V2000
   14.7120   -7.3560    0.0000 C   0  0  1  0  0  0
   14.7120   -8.1856    0.0000 C   0  0
   15.4264   -8.5981    0.0000 C   0  0  1  0  0  0
   15.4264   -6.9389    0.0000 S   0  0
   16.1454   -7.3560    0.0000 C   0  0
   16.1454   -8.1866    0.0000 C   0  0
   16.9353   -8.4433    0.0000 C   0  0
   17.4236   -7.7713    0.0000 C   0  0
   16.9354   -7.0995    0.0000 S   0  0
   15.4248   -9.4230    0.0000 N   0  0
   13.9965   -6.9453    0.0000 C   0  0
   18.2485   -7.7713    0.0000 S   0  0
   18.6610   -8.4857    0.0000 N   0  0
   18.9559   -7.3514    0.0000 O   0  0
   17.8285   -7.0535    0.0000 O   0  0
   15.0053   -6.2239    0.0000 O   0  0
   15.8303   -6.2239    0.0000 O   0  0
   16.1385   -9.8368    0.0000 C   0  0
   16.1370  -10.6618    0.0000 C   0  0
   14.7096   -9.8341    0.0000 C   0  0
   14.7080  -10.6590    0.0000 O   0  0
   13.9960   -9.4203    0.0000 O   0  0
   13.9928  -11.0702    0.0000 C   0  0
   13.9913  -11.8952    0.0000 C   0  0
   13.2760  -12.3062    0.0000 C   0  0
   14.7049  -12.3090    0.0000 O   0  0
   14.7033  -13.1340    0.0000 N   0  3
   15.4158  -13.5508    0.0000 O   0  0
   13.9869  -13.5481    0.0000 O   0  5
   13.2744  -13.1312    0.0000 O   0  0
   12.5592  -13.5424    0.0000 N   0  3
   12.5539  -14.3687    0.0000 O   0  0
   11.8418  -13.1299    0.0000 O   0  5
  4 16  2  0
  6  7  1  0
  4 17  2  0
  7  8  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 10 20  1  0
  5  4  1  0
 20 21  1  0
  3 10  1  1
 20 22  2  0
  5  6  2  0
 21 23  1  0
  1 11  1  6
 23 24  1  0
 24 25  1  0
  8 12  1  0
 24 26  1  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
  1  4  1  0
 27 28  2  0
 27 29  1  0
 12 14  2  0
 25 30  1  0
  2  3  1  0
 30 31  1  0
 12 15  2  0
  3  6  1  0
 31 32  2  0
 31 33  1  0
M  CHG  4  27   1  29  -1  31   1  33  -1
M  END

><pIC50 value against TTDS00306>
7.20065945054642

><pIC50 value against TTDR01224>
5.81815641205523

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    8.2125   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0167   -2.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5917   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8917   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167    0.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4875    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.5875    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 25  1  0     0  0
 21 19  1  0     0  0
 22  9  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
  8  5  2  0     0  0
 13 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.67778070526608

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280715052D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -0.0958   -5.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1083   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -3.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5250   -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  5  1  0     0  0
  5 12  2  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12 11  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
  5  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR01224>
5.3767507096021

$$$$

  CDK    9/16/09,10:0

 10 10  0  0  0  0  0  0  0  0999 V2000
   -2.0350   -3.4696    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -2.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -4.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -3.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -4.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  1  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.30803489723264

><pIC50 value against TTDR01224>
7.49894073778225

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    7.4792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8542   -5.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2875   -5.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4292   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542   -4.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -5.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7917   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6125   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -2.5417    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 26  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 31  1  0     0  0
 26 30  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  8  2  1  0     0  0
 13 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    7.9500   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -4.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3292   -5.3792    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7542   -5.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9000   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8042   -4.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -4.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5667   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2625   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.0375    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 26  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
  8  2  1  0     0  0
 13 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.72124639904717

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280715532D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   12.2777  -11.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2766  -12.0648    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9914  -12.4777    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7078  -12.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7050  -11.2338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9896  -10.8247    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5632  -10.8251    0.0000 S   0  0  3  0  0  0           0  0  0
   10.8458  -10.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9750  -10.1103    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1535  -11.5412    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4230  -12.4757    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1368  -12.0621    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8519  -12.4735    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1355  -11.2371    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5657  -12.0599    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2808  -12.4712    0.0000 S   0  0  0  0  0  0           0  0  0
   14.4179  -10.8186    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
  4  5  2  0     0  0
  7 10  2  0     0  0
  2  3  2  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 13 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  5 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.05060999335509

><pIC50 value against TTDR01224>
8

$$$$

          11280715192D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
    1.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6375   -3.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0250   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9375   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2250   -3.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2042   -4.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6583   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3708   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -2.5542    0.0000 C   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  2  1  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 10  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
  7  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.58502665202918

><pIC50 value against TTDR01224>
6.01322826573375

$$$$

          11280714582D 1   1.00000     0.00000     0

 19 19  0     1  0            999 V2000
    4.1125   -1.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1125   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -4.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2542   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -3.0875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5417   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12  5  2  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  5  1  0     0  0
 18 19  1  0     0  0
  4 19  1  1     0  0
 16  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

  SciTegic05061116452D

 10 10  0  0  0  0            999 V2000
   -0.7141    0.4124    0.0000 C   0  0
   -0.7152   -0.4146    0.0000 C   0  0
   -0.0008   -0.8272    0.0000 C   0  0
    0.7152   -0.4141    0.0000 C   0  0
    0.7124    0.4160    0.0000 C   0  0
   -0.0026    0.8249    0.0000 C   0  0
   -0.0010   -1.6517    0.0000 O   0  0
   -0.7152   -2.0638    0.0000 C   0  0
   -0.0051    1.6493    0.0000 O   0  0
    0.7078    2.0638    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
M  END

><pIC50 value against TTDS00306>
5.47495519296316

><pIC50 value against TTDR01224>
5.08565684288056

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    6.3875  -16.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6542  -15.9792    0.0000 N   0  3  0  0  0  0           0  0  0
    9.7000  -15.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1417  -13.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9375  -15.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542  -16.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125  -16.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2792  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -15.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792  -15.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625  -16.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792  -15.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792  -17.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4625  -16.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417  -14.6750    0.0000 O   0  5  0  0  0  0           0  0  0
   10.4042  -15.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750  -15.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -12.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875  -16.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417  -16.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292  -15.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375  -17.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000  -14.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917  -15.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292  -16.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542  -16.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125  -16.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250  -17.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -16.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -17.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292  -14.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000  -16.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875  -17.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542  -17.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875  -17.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  8  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 14  2  0     0  0
  9 10  1  0     0  0
 10 21  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 22  1  0     0  0
 15  4  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 30  1  0     0  0
 22  7  1  0     0  0
 23  5  1  0     0  0
 24  6  2  0     0  0
 25  3  1  0     0  0
 26 10  2  0     0  0
 27 24  1  0     0  0
 28 11  2  0     0  0
 29 11  1  0     0  0
 30 32  2  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
 33  6  1  0     0  0
 34  5  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 22  2  0     0  0
 38 27  1  0     0  0
 31 30  1  0     0  0
 35  8  1  0     0  0
 23 27  2  0     0  0
M  CHG  2   2   1  15  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.21467016498923

$$$$

  CDK    5/12/10,14:52

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.8655    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    1.2170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942   -0.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0191   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4496    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584   -0.3260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8168   -1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2373   -0.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830    0.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670   -1.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
  5  1  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  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 
 15 10  1  0  0  0  0 
  2  3  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 11 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.4089353929735

><pIC50 value against TTDR01224>
6.79317412396815

$$$$

  SciTegic01181116592D

 39 43  0  0  0  0            999 V2000
   -1.6306  -17.0375    0.0000 C   0  0
   -1.6318  -17.8648    0.0000 C   0  0
   -0.9169  -18.2777    0.0000 C   0  0
   -0.2005  -17.8644    0.0000 C   0  0
   -0.2034  -17.0338    0.0000 C   0  0
   -0.9187  -16.6247    0.0000 C   0  0
   -0.9207  -15.7998    0.0000 N   0  0
   -0.2547  -15.3128    0.0000 C   0  0
   -0.5116  -14.5289    0.0000 C   0  0
   -1.3371  -14.5314    0.0000 C   0  0
   -1.5895  -15.3168    0.0000 C   0  0
    0.5307  -15.5654    0.0000 C   0  0
   -0.1045  -13.8113    0.0000 C   0  0
    0.7205  -13.8052    0.0000 N   0  0
   -0.5223  -13.1000    0.0000 O   0  0
   -0.9171  -19.1027    0.0000 S   0  0
   -0.2028  -19.5154    0.0000 N   0  0
   -1.7208  -19.3125    0.0000 O   0  0
   -1.1375  -19.8958    0.0000 O   0  0
   -2.2991  -15.7359    0.0000 C   0  0
   -3.0164  -15.3260    0.0000 C   0  0
   -3.0013  -16.9760    0.0000 C   0  0
   -2.2928  -16.5574    0.0000 C   0  0
    1.1276  -13.0876    0.0000 C   0  0
    1.9526  -13.0814    0.0000 C   0  0
    2.3597  -12.3639    0.0000 N   0  0
    3.1842  -12.3612    0.0000 C   0  0
    3.5913  -11.6477    0.0000 C   0  0
    3.1769  -10.9339    0.0000 C   0  0
    2.3510  -10.9382    0.0000 C   0  0
    1.9394  -11.6562    0.0000 C   0  0
   -3.7233  -16.5680    0.0000 C   0  0
   -3.7281  -15.7445    0.0000 C   0  0
   -4.4322  -16.9871    0.0000 C   0  0
   -5.1501  -16.5783    0.0000 C   0  0
   -5.8609  -16.9955    0.0000 C   0  0
   -5.8551  -17.8213    0.0000 C   0  0
   -5.1325  -18.2282    0.0000 C   0  0
   -4.4246  -17.8086    0.0000 C   0  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 33  1  0
 10 11  2  0
 32 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  2  0
  3 16  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
  4  5  1  0
 36 37  2  0
 16 18  2  0
 37 38  1  0
  2  3  1  0
 38 39  2  0
 39 34  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00306>
6.60730304674033

><pIC50 value against TTDR01224>
5.23262147588582

$$$$

  CDK    9/16/09,10:8

 46 50  0  0  0  0  0  0  0  0999 V2000
   16.2167  -22.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8860  -21.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6292  -21.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8042  -21.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5474  -21.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7631  -22.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702  -22.1736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4625  -22.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4365  -22.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9094  -21.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1492  -21.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3650  -21.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3195  -20.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6967  -21.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0300  -21.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861  -22.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1111  -22.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8031  -23.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815  -23.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4978  -23.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345  -24.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6596  -24.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1396  -24.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461  -21.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745  -20.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903  -20.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771  -21.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533  -21.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373  -22.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935  -20.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064  -20.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9775  -20.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1202  -20.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8325  -20.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8298  -19.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1087  -18.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3993  -19.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9990  -25.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199  -25.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1593  -26.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9802  -26.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6778  -27.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3196  -27.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617  -25.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569  -26.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172  -27.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  3  4  1  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  1  0  0  0  0 
 40 41  1  0  0  0  0 
  7 10  2  0  0  0  0 
 40 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 41 43  1  0  0  0  0 
  5  1  1  0  0  0  0 
 41 44  2  0  0  0  0 
 21 22  1  0  0  0  0 
 42 45  2  0  0  0  0 
  6 11  1  0  0  0  0 
 42 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

  Mrv0541 04051115152D          

 15 15  0  0  0  0            999 V2000
    1.0838   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -2.7918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -3.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -2.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  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
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.30539480106643

><pIC50 value against TTDR01224>
5.17457388223218

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
    1.4937   -1.6923    0.0000 S   0  0
    2.2085   -1.2787    0.0000 O   0  0
    1.4929   -0.8665    0.0000 O   0  0
   -4.6876   -0.9809    0.0000 C   0  0
   -5.1047   -1.6919    0.0000 C   0  0
   -4.6977   -2.4066    0.0000 C   0  0
   -3.8735   -2.4114    0.0000 C   0  0
   -3.4582   -1.6956    0.0000 C   0  0
   -3.8676   -0.9839    0.0000 C   0  0
   -2.6309   -1.6921    0.0000 C   0  0
   -1.8050   -1.6925    0.0000 C   0  0
   -0.9792   -1.6929    0.0000 C   0  0
   -0.5712   -2.4078    0.0000 C   0  0
    0.2538   -2.4085    0.0000 C   0  0
    0.6679   -1.6930    0.0000 C   0  0
    0.2509   -0.9752    0.0000 C   0  0
   -0.5728   -0.9780    0.0000 C   0  0
    1.9072   -2.4071    0.0000 N   0  0
   -5.0966   -0.2636    0.0000 F   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 15  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
M  END

><pIC50 value against TTDS00306>
7.24412514432751

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715302D 1   1.00000     0.00000     0

 42 42  0     0  0            999 V2000
    2.4667   -6.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0667   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -6.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5292   -6.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4042   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7542   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -5.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3375   -6.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2917   -6.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7875   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -5.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6000   -6.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -5.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -6.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1792   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -5.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3292   -6.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2042   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7292   -6.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3917   -7.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8042   -5.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6292   -6.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1417   -5.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2750   -5.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7917   -7.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9167   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4625   -7.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9042   -6.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2667   -6.1375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7000   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2000   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -7.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0542   -6.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2375   -6.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7375   -5.6292    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  3  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 17  1  0     0  0
 16  8  1  0     0  0
 17 35  1  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30  9  1  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34  8  1  0     0  0
 35 42  1  0     0  0
 36 16  2  0     0  0
 37 17  2  0     0  0
 38 16  1  0     0  0
 39 13  1  0     0  0
 40 13  1  0     0  0
 41 13  1  0     0  0
 42 38  1  0     0  0
 12  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          08180812472D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -2.3611    0.6237    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0758    1.0372    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7912    0.6249    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0751    1.8629    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.7918   -0.2008    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5118   -0.6148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5144   -1.4369    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8015   -1.8543    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0843   -1.4432    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0800   -0.6148    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8053   -2.6800    0.0000 O   0  4  0  0  0  0           0  0  0
   -2.6773   -2.1560    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3728   -1.0259    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9334   -2.1476    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2337   -1.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6457    1.0361    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9342    0.6195    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2193    1.0311    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2182    1.8577    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9379    2.2709    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6499    1.8570    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4967    2.2709    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2093    2.6898    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9126    1.5575    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0801    2.9837    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  9 13  1  0     0  0
  2  4  2  0     0  0
  7 14  1  0     0  0
  7 15  1  0     0  0
  3  5  1  0     0  0
  1 16  1  0     0  0
  5 10  1  0     0  0
 16 17  2  0     0  0
  6  7  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  5  6  1  0     0  0
 19 22  1  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  2  0     0  0
  9 12  1  0     0  0
 22 25  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR01224>
6.74714696902011

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.0792    2.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417   -1.9542    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3750   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792    3.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 15 13  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.57511836336893

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
   -1.1000   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5875   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -5.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042   -5.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4542   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -6.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3250   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1667   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -6.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -5.7417    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  2  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8 22  1  0     0  0
  9 24  1  0     0  0
 10 23  1  0     0  0
 11 26  1  0     0  0
 12  1  1  0     0  0
 13 17  1  0     0  0
 14 27  1  0     0  0
 15  4  1  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18  8  2  0     0  0
 19 10  2  0     0  0
 20 11  2  0     0  0
 21  9  2  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 33  1  0     0  0
 26 25  1  0     0  0
 27 34  1  0     0  0
 28 13  1  0     0  0
 29 10  1  0     0  0
 30  9  1  0     0  0
 31  8  1  0     0  0
 32 11  1  0     0  0
 33 28  1  0     0  0
 34 25  1  0     0  0
 35  2  1  0     0  0
 36 35  2  0     0  0
 37 36  1  0     0  0
 37 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.74472749489669

><pIC50 value against TTDR01224>
5.14266750356873

$$$$

          11280715362D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.4542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -3.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0417   -5.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -7.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9000   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4917   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -6.6167    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
    3.5042   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8292   -6.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4500   -6.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6542   -6.2875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7417   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -7.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10 21  1  0     0  0
 11 12  1  0     0  0
 12 15  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23  3  1  0     0  0
 24  4  1  0     0  0
 25 12  2  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28 29  1  0     0  0
 29 22  2  0     0  0
 30 28  1  0     0  0
  6  7  1  0     0  0
 11  9  1  0     0  0
 28 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

  CDK    5/12/10,14:52

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.9928    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    1.3129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -0.1860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  1  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  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 
 15 10  1  0  0  0  0 
  2  3  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
7.21467016498923

$$$$

          08180812492D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   14.0071   -3.6669    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7904   -4.4627    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4804   -4.9147    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1235   -4.3982    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8309   -3.6271    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2793   -2.9379    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1040   -2.9858    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5560   -2.2965    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1844   -1.5589    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3563   -1.5149    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9080   -2.2049    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6355   -0.8682    0.0000 S   0  0  3  0  0  0           0  0  0
   17.0417   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3403   -1.2971    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9307   -0.4395    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0190   -4.7553    0.0000 C   0  0  2  0  0  0           0  0  0
   12.3831   -4.2301    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6144   -4.5195    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4778   -5.3335    0.0000 C   0  0  2  0  0  0           0  0  0
   12.1163   -5.8574    0.0000 C   0  0  1  0  0  0           0  0  0
   12.8914   -5.5673    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9773   -3.9953    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1127   -3.1815    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4756   -2.6573    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6111   -1.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7032   -2.9470    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7053   -5.6231    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0682   -5.0989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2957   -5.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2036   -4.2851    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9812   -6.6713    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2088   -6.9612    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0737   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5715   -6.4372    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5307   -6.0888    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3987   -6.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0380   -7.4247    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6274   -7.1961    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 18 22  1  1     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 24 26  2  0     0  0
 19 27  1  6     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  6  7  2  0     0  0
 28 29  1  0     0  0
 12 14  2  0     0  0
 28 30  2  0     0  0
  2  3  1  0     0  0
 20 31  1  1     0  0
 12 15  2  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 16  2  1  1     0  0
 32 34  2  0     0  0
 16 17  1  0     0  0
 21 35  1  6     0  0
  3  4  2  0     0  0
 35 36  1  0     0  0
  8  9  2  0     0  0
 36 37  1  0     0  0
  4  5  1  0     0  0
 36 38  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04095860767891

><pIC50 value against TTDR01224>
5.35654732351381

$$$$

  SciTegic01161211252D

 58 60  0  0  0  0            999 V2000
   17.0298   -3.6633    0.0000 C   0  0
   17.0286   -2.8359    0.0000 C   0  0
   17.7435   -2.4231    0.0000 C   0  0
   18.4599   -2.8364    0.0000 C   0  0
   18.4570   -3.6670    0.0000 C   0  0
   17.7417   -4.0761    0.0000 C   0  0
   16.3152   -4.0756    0.0000 C   0  0
   19.1750   -2.4250    0.0000 S   0  0
   19.8888   -2.8387    0.0000 N   0  0
   18.7562   -1.7133    0.0000 O   0  0
   19.5812   -1.7133    0.0000 O   0  0
   15.6009   -3.6630    0.0000 C   0  0
   14.8863   -4.0753    0.0000 N   0  0
   14.1717   -3.6630    0.0000 S   0  0
   13.4574   -4.0756    0.0000 C   0  0  2  0  0  0
   12.7414   -3.6562    0.0000 O   0  0
   12.0291   -4.0653    0.0000 C   0  0  1  0  0  0
   12.0251   -4.8907    0.0000 C   0  0  2  0  0  0
   12.7395   -5.3052    0.0000 C   0  0  1  0  0  0
   13.4579   -4.8944    0.0000 C   0  0  1  0  0  0
   14.1717   -5.3081    0.0000 O   0  0
   11.3091   -5.3006    0.0000 O   0  0
   12.7369   -6.1302    0.0000 O   0  0
   11.3161   -3.6503    0.0000 C   0  0
   12.0211   -6.5404    0.0000 C   0  0
   12.0185   -7.3654    0.0000 C   0  0
   11.3079   -6.1257    0.0000 O   0  0
   14.1703   -6.1331    0.0000 C   0  0
   14.8840   -6.5468    0.0000 C   0  0
   13.4551   -6.5444    0.0000 O   0  0
   11.3190   -2.8253    0.0000 O   0  0
   12.0350   -2.4153    0.0000 C   0  0
   12.0379   -1.5903    0.0000 C   0  0
   12.7480   -2.8304    0.0000 O   0  0
   10.5945   -4.8887    0.0000 C   0  0  2  0  0  0
   10.6014   -4.0589    0.0000 O   0  0
    9.8918   -3.6452    0.0000 C   0  0  1  0  0  0
    9.1742   -4.0529    0.0000 C   0  0  1  0  0  0
    9.1707   -4.8789    0.0000 C   0  0  1  0  0  0
    9.8849   -5.2971    0.0000 C   0  0  1  0  0  0
    9.8817   -6.1221    0.0000 O   0  0
    8.4620   -3.6364    0.0000 O   0  0
    8.4541   -5.2876    0.0000 O   0  0
    9.8964   -2.8203    0.0000 C   0  0
    8.4667   -2.8114    0.0000 C   0  0
    7.7545   -2.3949    0.0000 C   0  0
    9.1834   -2.4029    0.0000 O   0  0
    7.7418   -4.8714    0.0000 C   0  0
    7.0252   -5.2802    0.0000 C   0  0
    7.7461   -4.0464    0.0000 O   0  0
    9.1657   -6.5319    0.0000 C   0  0
    9.1626   -7.3569    0.0000 C   0  0
    8.4528   -6.1167    0.0000 O   0  0
   10.6150   -2.4059    0.0000 O   0  0
   10.5857   -1.5814    0.0000 C   0  0
    9.8571   -1.1945    0.0000 C   0  0
   11.2851   -1.1438    0.0000 O   0  0
   11.3042   -4.4708    0.0000 H   0  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 24 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 35 22  1  0
 35 36  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  6
 19 20  1  0
 38 42  1  1
  8 10  2  0
 39 43  1  1
 20 21  1  6
 37 44  1  1
  2  3  1  0
 42 45  1  0
 18 22  1  6
 45 46  1  0
  8 11  2  0
 45 47  2  0
 19 23  1  1
 43 48  1  0
  5  6  2  0
 48 49  1  0
 17 24  1  1
 48 50  2  0
  7 12  1  0
 41 51  1  0
 23 25  1  0
 51 52  1  0
  6  1  1  0
 51 53  2  0
 25 26  1  0
 44 54  1  0
 12 13  1  0
 54 55  1  0
 25 27  2  0
 55 56  1  0
  1  2  2  0
 55 57  2  0
 21 28  1  0
 35 58  1  6
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
5.09474395125155

$$$$

          11280715552D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
   11.6630  -15.1862    0.0000 N   0  0  3  0  0  0           0  0  0
   12.1161  -15.8773    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9141  -15.6645    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9555  -14.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1824  -14.5447    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6788  -14.4433    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3862  -14.8707    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1094  -14.4738    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8131  -14.9031    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1252  -13.6495    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7921  -15.7277    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4950  -16.1569    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2173  -15.7564    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2362  -14.9296    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5290  -14.5060    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9253  -16.1829    0.0000 S   0  0  3  0  0  0           0  0  0
   18.6834  -16.4970    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5542  -16.9216    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3018  -15.4497    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9466  -15.6008    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9466  -16.4258    0.0000 C   0  0  2  0  0  0           0  0  0
   11.6630  -16.8362    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2302  -16.8362    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2302  -17.6611    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5179  -16.4258    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8016  -16.8362    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5179  -15.6008    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2302  -15.1862    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8016  -15.1862    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8016  -14.3613    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
  1  2  1  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 16 18  2  0     0  0
  8  9  1  0     0  0
 16 19  2  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
  2  3  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 20  1  1  1     0  0
 20 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  1     0  0
 23 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  1     0  0
 29 30  1  0     0  0
 20 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13076828026902

><pIC50 value against TTDR01224>
5.18045606445813

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    4.4542   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -5.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1750   -7.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -4.9417    0.0000 I   0  0  0  0  0  0           0  0  0
    6.6042   -7.0000    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  7  1  0     0  0
  5  3  2  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17 16  2  0     0  0
 18  2  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.26360349772336

$$$$

          11280715052D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -6.5167    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  2  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8 12  2  0     0  0
  9  6  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 10  8  1  0     0  0
 18 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0087739243075

><pIC50 value against TTDR01224>
6.93930215964639

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   10.3292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -5.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8667   -5.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4667   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7542   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4917   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7792   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -3.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042   -5.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4375   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -3.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3542   -6.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5625   -5.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7542   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -5.1167    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 14  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11  9  2  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15 13  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  2  1  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21  8  1  0     0  0
 22  7  1  0     0  0
 23 15  2  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 28  1  0     0  0
 28 19  1  0     0  0
 12  5  2  0     0  0
 11 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280714532D 1   1.00000     0.00000     0

 50 51  0     0  0            999 V2000
    9.1167   -3.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3417   -3.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2500   -5.4500    0.0000 S   0  0  3  0  0  0           0  0  0
   10.2042   -5.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9167   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -5.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0917   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7250   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3625   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5500   -4.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9125   -4.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5875   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -5.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -6.0792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2667   -6.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0292   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7 10  2  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12  5  2  0     0  0
 13 15  2  0     0  0
 14 16  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 12  1  0     0  0
 18 19  1  0     0  0
 19 39  1  0     0  0
 20 17  1  0     0  0
 21  1  2  0     0  0
 22  4  2  0     0  0
 23  4  2  0     0  0
 24  3  2  0     0  0
 25  3  2  0     0  0
 26  1  2  0     0  0
 27  2  2  0     0  0
 28  2  2  0     0  0
 29 43  1  0     0  0
 30 44  1  0     0  0
 31  4  1  0     0  0
 32  1  1  0     0  0
 33  3  1  0     0  0
 34  2  1  0     0  0
 35 40  1  0     0  0
 36 48  1  0     0  0
 37 20  2  0     0  0
 38 19  2  0     0  0
 39 36  1  0     0  0
 40 20  1  0     0  0
 41 29  2  0     0  0
 42 30  2  0     0  0
 43 35  1  0     0  0
 44 36  1  0     0  0
 45 14  1  0     0  0
 46 13  1  0     0  0
 47 35  1  0     0  0
 48 47  1  0     0  0
 49 29  1  0     0  0
 50 30  1  0     0  0
 14  7  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.61978875828839

><pIC50 value against TTDR01224>
7.14266750356873

$$$$

          11280715472D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    0.1917    0.9333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4750    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.6417    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.2208    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1875   -0.0917    0.0000 O   0  5  0  0  0  0           0  0  0
   -4.7458   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4333    0.3625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6417    1.1708    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.1708   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.6625    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  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 14  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 16  2  0     0  0
 14 17  1  0     0  0
 15 11  1  0     0  0
 16 15  1  0     0  0
 17 15  2  0     0  0
  4  6  1  0     0  0
  7 13  1  0     0  0
M  CHG  2   3   1   9  -1
M  END

><pIC50 value against TTDS00306>
5.08092190762393

><pIC50 value against TTDR01224>
5.13667713987954

$$$$

          11280714592D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    4.3292   -4.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7667   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -7.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0417   -8.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -8.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -8.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -8.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -7.3750    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0417   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 18  1  0     0  0
 13  1  1  0     0  0
 14  8  2  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 19 12  2  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.42021640338319

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    1.6917   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1125   -4.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -5.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4167   -5.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2917   -6.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8125   -3.7875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7417   -6.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6167   -7.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3375   -1.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0625   -7.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3375   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -4.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1625   -4.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6542   -4.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6292   -5.0750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4542   -5.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4667   -5.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9917   -5.5125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9167   -6.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7250   -6.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8000   -5.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3125   -6.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2375   -7.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0417   -7.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1167   -6.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3167   -0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -8.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0375   -8.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6875   -7.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3375   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.7125    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  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12 37  2  0     0  0
 13  6  2  0     0  0
 14  6  2  0     0  0
 15  9  2  0     0  0
 16  9  2  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  3  1  0     0  0
 22  3  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 11  1  0     0  0
 36 38  2  0     0  0
 37 39  1  0     0  0
 38 35  1  0     0  0
 39 35  2  0     0  0
 12 36  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.20760831050175

><pIC50 value against TTDR01224>
5.94309514866353

$$$$

  SciTegic04151115542D

 23 24  0  0  0  0            999 V2000
    1.2676  -19.0544    0.0000 C   0  0
    0.4438  -19.0491    0.0000 C   0  0
    0.0291  -19.7588    0.0000 C   0  0
    0.4371  -20.4743    0.0000 C   0  0
    1.2641  -20.4756    0.0000 C   0  0
    1.6751  -19.7653    0.0000 C   0  0
    2.5007  -19.7671    0.0000 S   0  0
    2.9121  -20.4829    0.0000 N   0  0
    2.7103  -18.9642    0.0000 O   0  0
    3.3233  -19.7648    0.0000 O   0  0
   -0.7960  -19.7518    0.0000 N   0  0
   -1.5108  -19.3385    0.0000 C   0  0
   -2.2262  -19.7507    0.0000 N   0  0
   -1.5101  -18.5128    0.0000 O   0  0
   -2.9409  -19.3373    0.0000 C   0  0
   -2.9383  -18.5114    0.0000 C   0  0
   -3.6521  -18.0981    0.0000 C   0  0
   -4.3685  -18.5103    0.0000 C   0  0
   -4.3665  -19.3403    0.0000 C   0  0
   -3.6521  -19.7499    0.0000 C   0  0
   -5.0837  -18.0979    0.0000 C   0  0
   -5.0841  -17.2723    0.0000 O   0  0
   -5.7985  -18.5111    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  2  0
  3 11  1  0
 21 23  1  0
M  END

><pIC50 value against TTDS00306>
5.97469413473523

><pIC50 value against TTDR01224>
6.41116827440579

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    7.2625   -4.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6000   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3042   -3.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5875   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0667   -2.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8292   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3000   -4.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8292   -4.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3667   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3750   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -0.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2000   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.7292    0.0000 I   0  0  0  0  0  0           0  0  0
    3.5917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -4.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.6417    0.0000 H   0  0  0  0  0  0           0  0  0
    3.5792   -3.6417    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2917   -4.9542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  1     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 17 18  2  0     0  0
 15  4  1  0     0  0
  5  6  1  0     0  0
 13  7  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.17392519729917

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    2.4667   -5.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7500   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0542   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -3.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3042   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7417   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 18  1  0     0  0
  5  7  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8 24  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17  1  1  0     0  0
 18 19  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 11  1  0     0  0
 22 10  2  0     0  0
 23  2  1  0     0  0
 24 23  2  0     0  0
 25 15  2  0     0  0
 26  9  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 10  1  0     0  0
 31 11  2  0     0  0
 32 22  1  0     0  0
 33 21  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 37 35  1  0     0  0
  8  9  2  0     0  0
 37 32  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.17392519729917

><pIC50 value against TTDR01224>
6.06048074738138

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
   -1.6333    2.5500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9208   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    2.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083    2.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -1.1667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9208   -2.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8792    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333    3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -3.2417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2083   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  4  2  0     0  0
 15 11  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
  9 21  1  6     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

          11280715122D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    2.5667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9250   -1.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7833   -1.0792    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.25963731050576

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
    9.5935   -7.1503    0.0000 O   0  0
    9.1856   -6.4387    0.0000 S   0  0
    8.7732   -7.1477    0.0000 O   0  0
    5.6048   -5.2067    0.0000 C   0  0
    5.6036   -6.0331    0.0000 C   0  0
    6.3177   -6.4456    0.0000 C   0  0
    6.3159   -4.7944    0.0000 C   0  0
    7.0304   -5.2030    0.0000 C   0  0
    7.0338   -6.0352    0.0000 C   0  0
    7.7523   -6.4461    0.0000 C   0  0
    8.4718   -6.0293    0.0000 N   0  0
    8.4684   -5.1971    0.0000 C   0  0
    7.7455   -4.7817    0.0000 C   0  0
    7.7563   -7.2667    0.0000 C   0  0
    7.0420   -7.6801    0.0000 C   0  0
    7.0439   -8.5033    0.0000 C   0  0
    7.7593   -8.9143    0.0000 C   0  0
    8.4741   -8.4958    0.0000 C   0  0
    8.4687   -7.6740    0.0000 C   0  0
    9.8991   -6.0254    0.0000 N   0  0
    4.8911   -4.7948    0.0000 O   0  0
    4.1774   -5.2070    0.0000 C   0  0
    7.7627   -9.7383    0.0000 F   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
 17 23  1  0
M  END

><pIC50 value against TTDS00306>
6.32239304727951

><pIC50 value against TTDR01224>
5.28954413566458

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    5.1125   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9917   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2917   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.6792    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  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
8

$$$$

          11280714522D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    1.0375   -5.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5500   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9292   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -5.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -3.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4167   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -4.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.0000    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  6  1  0     0  0
  6 19  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 27  1  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13 29  1  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16 31  1  0     0  0
 17  4  2  0     0  0
 18  2  1  0     0  0
 19 18  2  0     0  0
 20  4  1  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 37  1  0     0  0
 29 28  1  0     0  0
 30  7  1  0     0  0
 31 38  1  0     0  0
 32 15  1  0     0  0
 33 11  1  0     0  0
 34 10  1  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 32  1  0     0  0
 38 28  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

  CDK    9/16/09,9:59

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.8271  -22.0092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614  -21.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143  -20.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458  -20.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976  -21.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336  -21.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178  -22.5670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037  -23.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293  -22.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097  -22.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913  -21.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814  -21.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743  -21.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782  -22.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875  -22.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930  -22.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840  -22.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782  -21.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 12  2  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.26760624017703

><pIC50 value against TTDR01224>
6.99139982823808

$$$$

  CDK    9/16/09,9:59

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2479   -2.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513   -0.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -0.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -1.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -2.5702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -3.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
  8 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.02227639471115

><pIC50 value against TTDR01224>
5.15428198203334

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -1.6583   -1.6167    0.0000 B   0  0  0  0  0  0           0  0  0
    5.4917   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3958   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958   -0.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9708   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2333   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -1.6042    0.0000 C   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  4  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8 19  2  0     0  0
  9  7  2  0     0  0
 10 13  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 23  1  0     0  0
 17  7  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 26  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  5  1  0     0  0
 30  6  1  0     0  0
  5  6  1  0     0  0
 25 23  2  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.1518108830086

$$$$

          11280714492D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    4.3042   -2.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4792   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -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  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.95860731484177

><pIC50 value against TTDR01224>
8.33724216831843

$$$$

  SciTegic01161211212D

 15 15  0  0  0  0            999 V2000
    9.9069  -18.9250    0.0000 C   0  0
    9.9057  -19.7523    0.0000 N   0  0
   10.6206  -20.1652    0.0000 C   0  0
   11.3370  -19.7519    0.0000 C   0  0
   11.3341  -18.9213    0.0000 C   0  0
   10.6188  -18.5122    0.0000 C   0  0
   12.0471  -18.5061    0.0000 S   0  0
   12.0521  -20.1632    0.0000 S   0  0
   12.7659  -19.7496    0.0000 N   0  0
   11.6333  -20.8750    0.0000 O   0  0
   12.4583  -20.8750    0.0000 O   0  0
   12.7631  -18.9159    0.0000 C   0  0
   13.4760  -18.5008    0.0000 C   0  0
   14.1920  -18.9106    0.0000 N   0  0
   13.4729  -17.6758    0.0000 O   0  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 13 15  2  0
M  END

><pIC50 value against TTDS00306>
6.88272870434424

><pIC50 value against TTDR01224>
5.02181948306259

$$$$

  CDK    6/4/10,11:41

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.8052  -22.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040  -23.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136  -23.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119  -22.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221  -22.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224  -23.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070  -23.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066  -22.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931  -23.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946  -21.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825  -21.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787  -22.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921  -23.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956  -21.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096  -21.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123  -22.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959  -20.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892  -23.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 14 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.25103713874384

><pIC50 value against TTDR01224>
5.60032627851896

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.9167   -6.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2000   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -5.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -7.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -6.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3417   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3250   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -7.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3417   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3375   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7750   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -6.4875    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  4  1  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  2  0     0  0
 16  6  2  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 13  2  0     0  0
 20 17  2  0     0  0
 21 19  1  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
  7  9  2  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

          11280715062D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  1  1  0     0  0
  8 11  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13  5  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
  6  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.53760200210104

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          11280715292D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    0.3500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -4.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8667   -3.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -3.9292    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4583   -4.6125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6833   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2708   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -4.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.5583   -5.2292    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9333   -4.8792    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7208   -3.0292    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  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 10  2  0     0  0
 16  3  1  0     0  0
 17  8  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21 17  2  0     0  0
  7  8  2  0     0  0
 21 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    0.8292   -1.7542    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.8958   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1833   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3000   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8250   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -0.5500    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.1583   -3.0000    0.0000 F   0  0  0  0  0  0           0  0  0
   -6.0167   -1.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.5708   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0667   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 13  1  0     0  0
  4 11  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  1  1  0     0  0
 11 24  1  0     0  0
 12  1  1  0     0  0
 13 23  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  3  1  0     0  0
 20 12  2  0     0  0
 21 33  1  0     0  0
 22 12  1  0     0  0
 23 34  2  0     0  0
 24 31  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 10  1  0     0  0
 30 29  1  0     0  0
 31 22  2  0     0  0
 32 20  1  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
 32 24  2  0     0  0
 21 13  2  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.21467016498923

$$$$

          11280714552D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
   10.7667   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6542   -4.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6500   -2.4375    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2375   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3500   -3.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6375   -3.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1125   -3.3042    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2667   -3.9125    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8750   -3.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3500   -4.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4292   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -4.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4125   -2.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4125   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6375   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6667   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5292   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4125   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -1.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2500   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3500   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9375   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.1917    0.0000 H   0  0  0  0  0  0           0  0  0
    0.3417   -5.5125    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1125   -4.1875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 29  1  1     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 20  1  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 21 11  2  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 39  1  0     0  0
 25  2  1  0     0  0
 26 10  1  0     0  0
 27 14  2  0     0  0
 28 24  2  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
 31 21  1  0     0  0
 12 32  1  1     0  0
 33 24  1  0     0  0
  3 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  5 37  1  1     0  0
 38 27  1  0     0  0
 39 43  1  0     0  0
 36 40  1  6     0  0
 41 31  1  0     0  0
 29 42  1  6     0  0
 43 44  1  0     0  0
 44 41  1  0     0  0
  6 45  1  6     0  0
 10 46  1  1     0  0
  7 47  1  6     0  0
 11 14  1  0     0  0
 31 38  2  0     0  0
 18  6  1  0     0  0
  7  9  1  0     0  0
 16 10  1  0     0  0
 36 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 29  0     0  0            999 V2000
    5.5417   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3167   -4.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1250   -3.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3292   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -3.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2167   -2.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2167   -1.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5167   -1.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5167   -0.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1125   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3042   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -5.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7250   -3.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5000   -3.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9417   -4.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2125   -2.1875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4250   -3.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9417   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5042   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5167   -3.0750    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7750   -2.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8917   -1.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6500   -2.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8292   -1.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0792   -0.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8375   -0.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2167   -0.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -1.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5292   -5.3667    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  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 30 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
5.79588001734407

$$$$

  CDK    9/16/09,10:1

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.0828   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -1.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -0.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -2.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  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  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715542D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
   -1.1306   -5.6541    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1318   -6.4815    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4169   -6.8944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2995   -6.4810    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2966   -5.6505    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4187   -5.2414    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8452   -5.2418    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.5625   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -4.5270    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2548   -5.9579    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0146   -6.8924    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7284   -6.4788    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4436   -6.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7271   -5.6538    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1574   -6.4765    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8725   -6.8879    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5863   -6.4743    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3014   -6.8857    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0153   -6.4720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7304   -6.8834    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4442   -6.4698    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7317   -7.7084    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1593   -6.8812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1568   -7.7053    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8711   -8.1166    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5859   -7.7029    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5820   -6.8736    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8671   -6.4660    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3016   -8.1133    0.0000 S   0  0  3  0  0  0           0  0  0
   11.0125   -8.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8833   -7.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7233   -8.7017    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0096   -5.2353    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4420   -8.1171    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 20 21  1  0     0  0
  2  3  2  0     0  0
 20 22  2  0     0  0
  4 11  1  0     0  0
 21 23  1  0     0  0
  5  6  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
  1  7  1  0     0  0
 29 30  1  0     0  0
 13 15  1  0     0  0
 29 31  2  0     0  0
  3  4  1  0     0  0
 29 32  2  0     0  0
 15 16  1  0     0  0
  5 33  1  0     0  0
  7  8  1  0     0  0
 24 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.19382002601611

><pIC50 value against TTDR01224>
7.16115090926274

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.0542   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7875    3.3708    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9625    3.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6125    3.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5000   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.2292    0.0000 F   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  8  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18 21  2  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22  6  2  0     0  0
 23  6  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 24 26  2  0     0  0
  7 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.02227639471115

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

  SciTegic01161211252D

 17 18  0  0  0  0            999 V2000
   -5.1056  -15.0125    0.0000 C   0  0
   -5.1068  -15.8398    0.0000 N   0  0
   -4.3919  -16.2527    0.0000 C   0  0
   -3.6755  -15.8394    0.0000 C   0  0
   -3.6784  -15.0088    0.0000 C   0  0
   -4.3937  -14.5997    0.0000 C   0  0
   -2.9654  -14.5936    0.0000 S   0  0
   -2.9604  -16.2507    0.0000 S   0  0
   -2.2466  -15.8371    0.0000 N   0  0
   -3.3792  -16.9625    0.0000 O   0  0
   -2.5542  -16.9625    0.0000 O   0  0
   -2.9686  -13.7686    0.0000 C   0  0
   -2.3008  -13.2790    0.0000 N   0  0
   -2.5588  -12.4954    0.0000 N   0  0
   -3.3838  -12.4985    0.0000 N   0  0
   -3.6358  -13.2841    0.0000 N   0  0
   -1.5152  -13.5308    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
 15 16  1  0
  6  1  1  0
 13 14  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  2  0
 16 12  2  0
  4  8  1  0
 13 17  1  0
M  END

><pIC50 value against TTDS00306>
7.33913452199613

><pIC50 value against TTDR01224>
5.18508681872493

$$$$

  SciTegic08241115302D

 43 45  0  0  0  0            999 V2000
   15.2667   -3.6708    0.0000 O   0  0
   14.5542   -3.2583    0.0000 S   0  0
   14.5532   -4.0816    0.0000 O   0  0
   10.6333   -2.9542    0.0000 O   0  0
   11.0500   -3.6708    0.0000 S   0  0
   11.4623   -2.9517    0.0000 O   0  0
    8.9111   -4.0916    0.0000 C   0  0
    8.9099   -4.9190    0.0000 C   0  0
    9.6247   -5.3318    0.0000 C   0  0
   10.3412   -4.9185    0.0000 C   0  0
   10.3383   -4.0880    0.0000 C   0  0
    9.6229   -3.6788    0.0000 C   0  0
   11.7675   -4.0825    0.0000 N   0  0
   12.4478   -3.6158    0.0000 C   0  0
   13.2288   -3.8923    0.0000 S   0  0
   13.7316   -3.2382    0.0000 C   0  0
   13.2648   -2.5578    0.0000 N   0  0
   12.4737   -2.7916    0.0000 N   0  0
    8.1951   -5.3309    0.0000 C   0  0
    7.4810   -4.9178    0.0000 O   0  0
    8.1945   -6.1559    0.0000 O   0  0
    6.7662   -5.3298    0.0000 C   0  0
    6.0528   -4.9145    0.0000 C   0  0
    5.3385   -5.3257    0.0000 C   0  0
    5.3374   -6.1516    0.0000 C   0  0
    6.0566   -6.5645    0.0000 C   0  0
    6.7679   -6.1509    0.0000 C   0  0
    6.0548   -4.0895    0.0000 O   0  0
    6.7702   -3.6787    0.0000 C   0  0
    4.6231   -6.5645    0.0000 C   0  0
    3.9084   -6.1524    0.0000 C   0  0
    3.1942   -6.5653    0.0000 C   0  0
    2.4795   -6.1532    0.0000 O   0  0
    3.1946   -7.3903    0.0000 O   0  0
    1.7653   -6.5661    0.0000 C   0  0
    1.0506   -6.1539    0.0000 C   0  0
    0.3363   -6.5668    0.0000 C   0  0
   -0.3784   -6.1547    0.0000 C   0  0
   -1.0926   -6.5676    0.0000 O   0  0
   -1.8073   -6.1555    0.0000 N   0  3
   -2.5193   -6.5653    0.0000 O   0  0
   -1.8055   -5.3275    0.0000 O   0  5
   14.9880   -2.5575    0.0000 N   0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
 22 23  2  0
  8  9  1  0
 23 24  1  0
 13 14  1  0
 24 25  2  0
 14 15  1  0
 25 26  1  0
 11 12  2  0
 26 27  2  0
 27 22  1  0
 12  7  1  0
 23 28  1  0
  7  8  2  0
 28 29  1  0
 11  5  1  0
 25 30  1  0
 15 16  1  0
 30 31  2  0
 16 17  2  0
 31 32  1  0
 17 18  1  0
 32 33  1  0
 18 14  2  0
 32 34  2  0
  9 10  2  0
 33 35  1  0
 16  2  1  0
 35 36  1  0
  5 13  1  0
 36 37  1  0
  8 19  1  0
 37 38  1  0
 38 39  1  0
 19 20  1  0
 39 40  1  0
 19 21  2  0
 40 41  2  0
 40 42  1  0
 10 11  1  0
  2 43  1  0
 20 22  1  0
M  CHG  2  40   1  42  -1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          11290714372D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   -1.4461  -11.4861    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4461  -12.3128    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7323  -12.7242    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0184  -12.3128    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0184  -11.4861    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7323  -11.0747    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6954  -12.7242    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7323  -13.5510    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1641  -12.7242    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6954  -11.0747    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4092  -11.4861    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1272  -11.0747    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8795  -11.4113    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4310  -10.7967    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0197  -10.0828    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2118  -10.2506    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3563   -9.3263    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1763   -9.2418    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5130   -8.4853    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0254   -7.8176    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2054   -7.9064    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8688   -8.6586    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3620   -7.0654    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6097   -6.7287    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6986   -6.3130    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1184   -7.4020    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4461  -13.9624    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1641  -13.5510    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4461  -14.7892    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8779  -12.3128    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5918  -12.7242    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8779  -11.4861    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6954  -13.5510    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0184  -13.9624    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4092  -13.9624    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  4  7  1  1     0  0
  3  8  1  6     0  0
  2  9  1  6     0  0
  5 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 15 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 20 23  1  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
 23 26  2  0     0  0
  8 27  1  0     0  0
 27 28  2  0     0  0
 27 29  1  0     0  0
  9 30  1  0     0  0
 30 31  1  0     0  0
 30 32  2  0     0  0
  7 33  1  0     0  0
 33 34  1  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.03151705144606

><pIC50 value against TTDR01224>
5.23657200643706

$$$$

          11280715162D 1   1.00000     0.00000     0

 41 42  0     0  0            999 V2000
    0.9667  -12.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8042  -13.7667    0.0000 N   0  3  0  0  0  0           0  0  0
    2.3792   -9.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6667  -11.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750  -10.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -9.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3750  -12.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792  -10.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6667  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792  -11.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042  -12.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792  -12.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792  -13.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167  -12.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167  -13.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167  -12.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167  -13.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292  -11.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -9.9625    0.0000 O   0  5  0  0  0  0           0  0  0
    3.2000   -9.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -9.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542  -12.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -8.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792  -14.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292  -12.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -10.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4625  -11.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1000   -9.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5167  -14.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917  -12.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292  -11.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417  -12.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542  -12.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375  -11.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542  -11.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 10  2  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  2  2  0     0  0
 13  2  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18 12  1  0     0  0
 19 13  2  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  7  1  0     0  0
 23  3  2  0     0  0
 24  3  2  0     0  0
 25  7  2  0     0  0
 26  7  2  0     0  0
 27  7  2  0     0  0
 28  1  1  0     0  0
 29  3  1  0     0  0
 30 15  2  0     0  0
 31 16  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34  9  1  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 31  1  0     0  0
 38 31  2  0     0  0
 39 38  1  0     0  0
 40 37  2  0     0  0
 41 40  1  0     0  0
 11  5  2  0     0  0
 19 16  1  0     0  0
 39 41  2  0     0  0
M  CHG  2   2   1  22  -1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280714532D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    1.3917   -0.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5667   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6292   -1.0917    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9  6  2  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
  8  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.2335871528876

><pIC50 value against TTDR01224>
6.2335871528876

$$$$

          11280715432D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    3.3292    3.3458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9042   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    3.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542    3.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -1.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3292    4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 15  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
 15 23  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 21  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          11280715332D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
   -1.1333    0.7625    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1625   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9583    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR01224>
5.50863830616573

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
    1.0125   -4.4000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4917   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -5.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9000   -6.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2042   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7500   -6.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -4.5167    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
    5.5792   -7.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2167   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -7.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -5.5792    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  2  0     0  0
  5 16  1  0     0  0
  6 20  1  0     0  0
  7 18  1  0     0  0
  8 19  1  0     0  0
  9  1  1  0     0  0
 10 17  1  0     0  0
 11 32  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16 27  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21  2  2  0     0  0
 22  2  1  0     0  0
 23 28  1  0     0  0
 24  6  1  0     0  0
 25  8  1  0     0  0
 26  7  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 21  1  0     0  0
 30 37  1  0     0  0
 31 34  1  0     0  0
 32 35  1  0     0  0
 33 10  1  0     0  0
 34 33  1  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 37 36  1  0     0  0
 23 29  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14266750356873

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

  SciTegic08241115302D

 34 35  0  0  0  0            999 V2000
    1.4792   -3.1917    0.0000 O   0  0
    2.3042   -3.1917    0.0000 S   0  0
    1.8917   -2.4772    0.0000 O   0  0
    1.5986   -4.4333    0.0000 C   0  0
    1.5974   -5.2606    0.0000 C   0  0
    2.3122   -5.6735    0.0000 C   0  0
    3.0287   -5.2602    0.0000 C   0  0
    3.0258   -4.4296    0.0000 C   0  0
    2.3104   -4.0205    0.0000 C   0  0
    2.3120   -6.4985    0.0000 C   0  0
    1.5975   -6.9108    0.0000 O   0  0
    3.0264   -6.9112    0.0000 O   0  0
    3.7410   -6.4989    0.0000 C   0  0
    4.4526   -6.9123    0.0000 C   0  0
    5.1667   -6.5007    0.0000 C   0  0
    5.1673   -5.6748    0.0000 C   0  0
    4.4479   -5.2623    0.0000 C   0  0
    3.7368   -5.6763    0.0000 C   0  0
    4.4512   -7.7373    0.0000 O   0  0
    3.7360   -8.1486    0.0000 C   0  0
    5.8813   -5.2615    0.0000 C   0  0
    6.5963   -5.6733    0.0000 C   0  0
    7.3103   -5.2600    0.0000 C   0  0
    8.0252   -5.6717    0.0000 O   0  0
    7.3094   -4.4350    0.0000 O   0  0
    8.7392   -5.2584    0.0000 C   0  0
    9.4541   -5.6702    0.0000 C   0  0
   10.1682   -5.2569    0.0000 C   0  0
   10.8831   -5.6686    0.0000 C   0  0
   11.5971   -5.2553    0.0000 O   0  0
   12.3120   -5.6671    0.0000 N   0  3
   13.0298   -5.2521    0.0000 O   0  0
   12.3167   -6.4904    0.0000 O   0  5
    3.0213   -2.7810    0.0000 N   0  0
  2  1  2  0
  3  2  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
 14 19  1  0
 19 20  1  0
  5  6  1  0
 16 21  1  0
  6 10  1  0
 21 22  2  0
  8  9  2  0
 22 23  1  0
 10 11  2  0
 23 24  1  0
  9  4  1  0
 23 25  2  0
 10 12  1  0
 24 26  1  0
  4  5  2  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  9  2  1  0
 28 29  1  0
 13 14  2  0
 29 30  1  0
  6  7  2  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 31 33  1  0
  2 34  1  0
M  CHG  2  31   1  33  -1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  SciTegic01161211252D

 20 20  0  0  0  0            999 V2000
   15.5271  -11.8199    0.0000 C   0  0
   14.0962  -11.8128    0.0000 C   0  0
   14.0931  -12.6400    0.0000 C   0  0
   14.8123  -13.0553    0.0000 C   0  0
   15.5258  -12.6428    0.0000 C   0  0
   16.2400  -13.0557    0.0000 S   0  0
   16.2396  -13.8807    0.0000 N   0  0
   17.0743  -13.0548    0.0000 O   0  0
   16.4640  -12.2561    0.0000 O   0  0
   13.3912  -11.3985    0.0000 N   0  0
   12.6766  -11.8109    0.0000 C   0  0
   12.6764  -12.6359    0.0000 O   0  0
   11.9622  -11.3982    0.0000 C   0  0
   11.9624  -10.5732    0.0000 C   0  0
   11.2477  -11.8105    0.0000 C   0  0
   14.8122  -11.4030    0.0000 C   0  0
   11.2481  -10.1605    0.0000 C   0  0
   11.2483   -9.3355    0.0000 C   0  0
   11.2475  -12.6355    0.0000 C   0  0
   12.6770  -10.1609    0.0000 C   0  0
 16  2  1  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
  3  4  1  0
 15 19  1  0
  6  9  2  0
 14 20  1  0
M  END

><pIC50 value against TTDS00306>
6.84771165561694

><pIC50 value against TTDR01224>
5.60292945004059

$$$$

  SciTegic01161211252D

 18 18  0  0  0  0            999 V2000
   14.2527   -4.0666    0.0000 C   0  0
   14.2516   -4.8940    0.0000 C   0  0
   14.9664   -5.3069    0.0000 C   0  0
   15.6828   -4.8935    0.0000 C   0  0
   15.6800   -4.0630    0.0000 C   0  0
   14.9646   -3.6539    0.0000 C   0  0
   14.9621   -2.8289    0.0000 S   0  0
   15.6754   -2.4142    0.0000 N   0  0
   14.5417   -2.1083    0.0000 O   0  0
   14.1583   -3.0375    0.0000 O   0  0
   14.9662   -6.1319    0.0000 N   0  0
   14.2516   -6.5442    0.0000 C   0  0
   14.2514   -7.3692    0.0000 O   0  0
   13.5372   -6.1315    0.0000 C   0  0
   12.8227   -6.5438    0.0000 C   0  0
   12.8225   -7.3688    0.0000 C   0  0
   12.1083   -6.1312    0.0000 C   0  0
   12.2333   -7.1250    0.0000 C   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
 15 18  1  0
M  END

><pIC50 value against TTDS00306>
5.45593195564972

><pIC50 value against TTDR01224>
5.67778070526608

$$$$

  Mrv0541 04051115152D          

 10  9  0  0  0  0            999 V2000
   -3.2132   -0.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.95467702121334

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

          11280715232D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    4.3542   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -8.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 12  1  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.4089353929735

><pIC50 value against TTDR01224>
6.07058107428571

$$$$

          11280715152D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.4125   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2167   -3.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7917   -3.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0792   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -3.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.4625    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21 23  1  0     0  0
 22 25  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
  8  5  2  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.50863830616573

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280715142D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.2167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -0.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0000   -0.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0917   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542    0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.3708    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9208    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7458    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8583   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4208   -2.2375    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3125    0.4833    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6500    1.0375    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  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18  4  1  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23  9  1  0     0  0
  9  2  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.85387196432176

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
    2.6886   -6.5877    0.0000 C   0  0
    2.6875   -7.4146    0.0000 C   0  0
    3.4019   -7.8273    0.0000 C   0  0
    4.1179   -7.4141    0.0000 C   0  0
    4.1151   -6.5841    0.0000 C   0  0
    3.4001   -6.1753    0.0000 C   0  0
    3.3976   -5.3508    0.0000 C   0  0
    4.1105   -4.9363    0.0000 O   0  5
    2.6823   -4.9406    0.0000 O   0  0
    3.3938   -8.6491    0.0000 I   0  0
    5.2427   -5.0553    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  CHG  2   8  -1  11   1
M  END

><pIC50 value against TTDS00306>
5.23284413391782

><pIC50 value against TTDR01224>
5.08724669632868

$$$$

          05140812122D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -4.7755   -4.4047    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9504   -4.4047    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6936   -3.6205    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3630   -3.1336    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0281   -3.6205    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4663   -5.0727    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9086   -3.3666    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2961   -3.9195    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5112   -3.6657    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8987   -4.2185    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1137   -3.9647    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4972   -4.5184    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2815   -4.2650    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4549   -3.4575    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -2.9036    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0554   -3.1599    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2395   -3.2025    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0336   -2.9836    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0024   -2.4123    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4781   -3.9924    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 10 11  1  0     0  0
  1  2  1  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  2  0     0  0
 14 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.4792   -2.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3292   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9000   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -8.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 22  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 15  1  0     0  0
 12 21  1  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15 20  1  0     0  0
 16  7  2  0     0  0
 17 11  2  0     0  0
 18  6  1  0     0  0
 19  6  2  0     0  0
 20  7  1  0     0  0
 21 24  2  0     0  0
 22 14  1  0     0  0
 23 18  2  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 11  1  0     0  0
 21 23  1  0     0  0
  8  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

  SciTegic01091216402D

 44 46  0  0  0  0            999 V2000
   22.8000  -18.3833    0.0000 O   0  0
   23.5167  -18.7958    0.0000 S   0  0
   23.5156  -17.9689    0.0000 O   0  0
   22.2833  -20.9348    0.0000 C   0  0
   23.1065  -20.9359    0.0000 C   0  0
   23.5173  -20.2247    0.0000 C   0  0
   23.1060  -19.5119    0.0000 C   0  0
   22.2797  -19.5147    0.0000 C   0  0
   21.8726  -20.2265    0.0000 C   0  0
   21.8706  -21.6493    0.0000 N   0  0
   21.0457  -21.6448    0.0000 C   0  0
   20.7878  -22.4272    0.0000 C   0  0
   21.4524  -22.9163    0.0000 N   0  0
   22.1220  -22.4344    0.0000 N   0  0
   20.0794  -22.8501    0.0000 C   0  0
   19.3590  -22.4480    0.0000 S   0  0
   18.6506  -22.8708    0.0000 C   0  0  2  0  0  0
   17.9276  -22.4639    0.0000 O   0  0
   17.2213  -22.8832    0.0000 C   0  0  1  0  0  0
   17.2290  -23.7085    0.0000 C   0  0  1  0  0  0
   17.9492  -24.1128    0.0000 C   0  0  1  0  0  0
   18.6618  -23.6918    0.0000 C   0  0  1  0  0  0
   17.9584  -24.9378    0.0000 O   0  0
   16.5024  -22.4784    0.0000 C   0  0
   19.3811  -24.0958    0.0000 O   0  0
   16.5190  -24.1287    0.0000 O   0  0
   19.3909  -24.9207    0.0000 C   0  0
   20.1102  -25.3247    0.0000 C   0  0
   18.6814  -25.3417    0.0000 O   0  0
   17.2486  -25.3582    0.0000 C   0  0
   17.2577  -26.1831    0.0000 C   0  0
   16.5295  -24.9536    0.0000 O   0  0
   15.8001  -23.7239    0.0000 C   0  0
   15.0901  -24.1440    0.0000 C   0  0
   15.7913  -22.8989    0.0000 O   0  0
   16.4935  -21.6535    0.0000 O   0  0
   15.7747  -21.2487    0.0000 C   0  0
   15.7658  -20.4237    0.0000 C   0  0
   15.0647  -21.6688    0.0000 O   0  0
   24.3424  -18.7955    0.0000 N   0  0
   20.5641  -20.9749    0.0000 C   0  0
   20.0825  -20.3051    0.0000 C   0  0
   19.6009  -19.6353    0.0000 C   0  0
   19.9401  -18.8833    0.0000 O   0  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  1
 12 13  1  0
 25 27  1  0
 13 14  2  0
 27 28  1  0
 14 10  1  0
 27 29  2  0
  7  8  1  0
 23 30  1  0
 12 15  1  0
 30 31  1  0
  4  5  2  0
 30 32  2  0
 15 16  1  0
 26 33  1  0
  8  9  2  0
 33 34  1  0
 17 16  1  1
 33 35  2  0
 17 18  1  0
 24 36  1  0
  9  4  1  0
 36 37  1  0
  3  2  2  0
 37 38  1  0
  4 10  1  0
 37 39  2  0
  7  2  1  0
 10 11  1  0
  2 40  1  0
  5  6  1  0
 11 41  1  0
 17 22  1  0
 41 42  3  0
 18 19  1  0
 42 43  1  0
 19 20  1  0
 43 44  1  0
M  END

><pIC50 value against TTDS00306>
6.65955588515988

><pIC50 value against TTDR01224>
5.16367588429325

$$$$

          11280714532D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    4.4917   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2417   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -2.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -5.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8042   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -6.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -6.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8042   -7.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12 15  1  0     0  0
 13 26  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 13  1  0     0  0
 18 11  2  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21  6  2  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
  5  6  1  0     0  0
 22 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.35654732351381

$$$$

          11280715402D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    6.0292    0.0625    0.0000 N   0  3  0  0  0  0           0  0  0
    9.3417    0.0458    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8042   -2.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -2.4875    0.0000 O   0  5  0  0  0  0           0  0  0
    9.3500    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3375   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -3.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1750    0.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 21  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19  8  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22  4  1  0     0  0
 23  5  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
  7  6  1  0     0  0
 20 10  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
5.30102999566398

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -2.9631   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.6661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.6487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  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
 10 16  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
 15 19  1  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 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
5.44369749923271

$$$$

          11280715402D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    3.6250   -0.1875    0.0000 N   0  3  0  0  0  0           0  0  0
    8.1625    0.6333    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2167   -2.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6167   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -2.4292    0.0000 O   0  5  0  0  0  0           0  0  0
    8.1875   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1417    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917    0.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.5750    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
    6.1042   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 10  2  0     0  0
  9 19  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 23  1  0     0  0
 19 22  2  0     0  0
 20  7  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24  4  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27  8  1  0     0  0
  8  6  1  0     0  0
 18  9  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
5.69897000433602

$$$$

          11280715392D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    3.4167    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.1750    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
  7 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  SciTegic01161211222D

 30 33  0  0  0  0            999 V2000
   13.0023  -19.2309    0.0000 C   0  0
   13.0012  -20.0574    0.0000 C   0  0
   13.7153  -20.4699    0.0000 C   0  0
   14.4310  -20.0570    0.0000 C   0  0
   13.7135  -18.8185    0.0000 C   0  0
   14.4335  -19.2260    0.0000 C   0  0
   15.1425  -18.8085    0.0000 C   0  0
   15.1377  -17.9819    0.0000 C   0  0
   14.4177  -17.5744    0.0000 C   0  0
   13.7024  -17.9936    0.0000 O   0  0
   15.8592  -19.2155    0.0000 O   0  0
   15.8485  -17.5647    0.0000 C   0  0
   16.5652  -17.9716    0.0000 N   0  0
   17.2760  -17.5544    0.0000 C   0  0
   17.9907  -17.9651    0.0000 N   0  0
   18.7010  -17.5485    0.0000 C   0  0
   18.6955  -16.7235    0.0000 C   0  0
   17.9738  -16.3167    0.0000 C   0  0
   17.2664  -16.7356    0.0000 N   0  0
   17.9649  -15.4926    0.0000 N   0  0
   18.6743  -15.0728    0.0000 C   0  0
   19.3912  -15.4810    0.0000 C   0  0
   20.1000  -15.0620    0.0000 C   0  0
   20.0916  -14.2370    0.0000 C   0  0
   19.3684  -13.8328    0.0000 C   0  0
   18.6626  -14.2542    0.0000 C   0  0
   20.8003  -13.8163    0.0000 S   0  0
   21.5190  -14.2198    0.0000 N   0  0
   20.2133  -13.2286    0.0000 O   0  0
   21.3830  -13.2286    0.0000 O   0  0
  3  4  1  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 18 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  7 11  2  0
 23 24  2  0
 24 25  1  0
  8 12  1  0
 25 26  2  0
 26 21  1  0
  2  3  2  0
 24 27  1  0
 12 13  2  0
 27 28  1  0
  1  2  1  0
 27 29  2  0
 13 14  1  0
 27 30  2  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

          11280714552D 1   1.00000     0.00000     0

 48 52  0     1  0            999 V2000
    7.3292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -2.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -5.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.6500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2042   -3.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -3.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4417   -3.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9667   -3.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -4.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5167   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2000   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3208   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8250   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7292   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1000   -4.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9750   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -1.3375    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8458   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -4.4125    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4375   -5.7250    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2000   -4.4042    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 18  1  0     0  0
  7 17  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  1  2  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18 38  1  1     0  0
 19  5  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25  3  2  0     0  0
 26  3  2  0     0  0
 27  4  2  0     0  0
 28  4  2  0     0  0
 29 16  1  0     0  0
 30 13  2  0     0  0
 31  3  1  0     0  0
 32  4  1  0     0  0
 33 15  2  0     0  0
 34 41  1  0     0  0
 35  9  1  0     0  0
 36  8  1  0     0  0
 37 24  2  0     0  0
 38 40  1  0     0  0
 39 34  2  0     0  0
 40 42  1  0     0  0
 41 22  1  0     0  0
 42 24  1  0     0  0
  6 43  1  1     0  0
 11 44  1  1     0  0
 38 45  1  6     0  0
 10 46  1  6     0  0
 16 47  1  1     0  0
  7 48  1  6     0  0
  8  9  1  0     0  0
 21 10  1  0     0  0
  7 12  1  0     0  0
 20 16  1  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

          11280715442D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.1500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.5583    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8000   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3500   -1.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3000   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7458    0.4458    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7958    0.7583    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4542   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4000    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5208    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6000    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2333    1.7833    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 23  1  0     0  0
 16 27  1  0     0  0
 17  9  1  0     0  0
 18  3  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 31  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 19  1  0     0  0
 27 26  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
  5  8  2  0     0  0
 24 23  2  0     0  0
 30 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

  SciTegic10041218052D

 31 34  0  0  1  0            999 V2000
   11.1932   -3.6113    0.0000 S   0  0
    4.8879   -6.9536    0.0000 S   0  0
    9.7588   -5.1767    0.0000 C   0  0  1  0  0  0
    9.7271   -5.9795    0.0000 C   0  0  2  0  0  0
    9.0340   -6.3570    0.0000 C   0  0  1  0  0  0
    8.3404   -5.9225    0.0000 C   0  0  1  0  0  0
    7.6349   -6.3077    0.0000 C   0  0
   10.4561   -4.7953    0.0000 C   0  0  1  0  0  0
    7.6069   -7.1229    0.0000 C   0  0
   10.4797   -3.9922    0.0000 O   0  0
    9.0940   -4.7309    0.0000 C   0  0
    8.3724   -5.1116    0.0000 C   0  0
   11.1140   -6.0284    0.0000 C   0  0
    9.0103   -7.1641    0.0000 C   0  0
    5.5064   -7.4589    0.0000 O   0  0
    6.9491   -5.8857    0.0000 C   0  0
   11.5660   -4.3245    0.0000 O   0  0
   10.8040   -2.9057    0.0000 O   0  0
    5.3935   -6.3271    0.0000 O   0  0
    4.3825   -7.5761    0.0000 O   0  0
    6.9016   -7.4999    0.0000 C   0  0
    8.2927   -7.5449    0.0000 C   0  0
   11.1376   -5.2253    0.0000 C   0  0
   11.9027   -3.2303    0.0000 N   0  0
    4.2573   -6.4479    0.0000 N   0  0
    6.2198   -7.0780    0.0000 C   0  0
    6.2434   -6.2749    0.0000 C   0  0
    9.7946   -4.3740    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 15  1  0
  3  8  1  0
  4  3  1  0
  5  4  1  0
  6 12  1  0
  7  6  1  0
  8 10  1  1
  9  7  2  0
 10  1  1  0
 11  3  1  0
 12 11  1  0
 13 23  1  0
 14  5  1  0
 15 26  1  0
 16  7  1  0
 17  1  2  0
 18  1  2  0
 19  2  2  0
 20  2  2  0
 21  9  1  0
 22 14  1  0
 23  8  1  0
 24  1  1  0
 25  2  1  0
 26 27  1  0
 27 16  2  0
  3 28  1  1
 13  4  1  0
  6  5  1  0
 22  9  1  0
 26 21  2  0
  6 29  1  6
  5 30  1  1
  4 31  1  6
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

          11280714522D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
   12.2500   -2.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3625   -2.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8750   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1792   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9417   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7625   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6250   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9875   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6625   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -2.6250    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
   11.2292   -1.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3750   -1.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1042   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 31  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 32  1  0     0  0
 24 40  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31 24  1  0     0  0
 32  8  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 23  1  0     0  0
 40 39  1  0     0  0
 41 20  1  0     0  0
 42 19  1  0     0  0
 12 14  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

          11280714552D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    7.0792   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -6.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8250   -5.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8042   -2.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5417   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -6.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7917   -3.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2667   -3.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0292   -3.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2500   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -4.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -4.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5667   -1.7750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0417   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -7.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -0.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.9625    0.0000 H   0  0  0  0  0  0           0  0  0
    3.7792   -3.9667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4917   -5.2792    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 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 18  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 10  1  0     0  0
 15 31  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 15  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25 32  1  0     0  0
 26  2  1  0     0  0
 27 12  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 25  2  0     0  0
 31 33  1  0     0  0
 32 37  1  0     0  0
 33 35  1  0     0  0
 14 34  1  1     0  0
 35 25  1  0     0  0
  4 36  1  1     0  0
 37 28  1  0     0  0
 38 21  1  0     0  0
 39 38  1  0     0  0
  7 40  1  1     0  0
 39 41  1  6     0  0
 31 42  1  6     0  0
  9 43  1  6     0  0
  8 44  1  6     0  0
 12 45  1  1     0  0
  5 11  2  0     0  0
 19  8  1  0     0  0
  9 10  1  0     0  0
 17 12  1  0     0  0
 39 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.88605664769316

><pIC50 value against TTDR01224>
7.0087739243075

$$$$

          11280715292D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
    7.8667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5375   -2.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7750   -2.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -1.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1250   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -1.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8750   -6.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3042   -3.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4000   -6.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4500   -6.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3375   -6.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -5.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2542   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -6.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6000   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -3.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -2.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7667   -1.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9792   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3667   -2.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1500   -1.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5292   -2.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417   -3.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0000   -1.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3167   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0250   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042   -1.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3792   -1.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8917   -4.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -3.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2417   -0.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6667   -0.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1750   -0.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7792    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  2  1  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9 13  1  0     0  0
 10 16  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  1  2  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18 45  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 12  2  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  2  1  0     0  0
 27  2  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30  6  1  0     0  0
 31  6  1  0     0  0
 32  5  1  0     0  0
 33  5  1  0     0  0
 34 12  1  0     0  0
 35 16  2  0     0  0
 36  8  1  0     0  0
 37  8  1  0     0  0
 38 10  1  0     0  0
 39 10  1  0     0  0
 40 17  1  0     0  0
 41 17  1  0     0  0
 42 17  1  0     0  0
 43 19  1  0     0  0
 44 19  2  0     0  0
 45 48  2  0     0  0
 46 15  1  0     0  0
 47 43  2  0     0  0
 48 44  1  0     0  0
  7 15  1  0     0  0
 45 47  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

  SciTegic12111210002D

 19 20  0  0  1  0            999 V2000
    2.0500  -15.7042    0.0000 C   0  0
    1.4167  -16.0667    0.0000 S   0  0
    2.0500  -14.9792    0.0000 C   0  0
    2.7292  -15.9292    0.0000 S   0  0
    3.1625  -15.3292    0.0000 C   0  0
    3.8500  -15.3292    0.0000 S   0  0
    2.7042  -14.7667    0.0000 C   0  0
    0.8000  -15.7042    0.0000 C   0  0  2  0  0  0
    1.4167  -14.6167    0.0000 C   0  0  2  0  0  0
    0.8000  -14.9792    0.0000 C   0  0
    1.7667  -16.6792    0.0000 O   0  0
    1.0625  -16.6792    0.0000 O   0  0
    4.4625  -14.9667    0.0000 O   0  0
    3.8417  -14.6167    0.0000 O   0  0
    4.2000  -15.8792    0.0000 N   0  0
    1.4167  -13.9042    0.0000 N   0  0
    0.1875  -16.0542    0.0000 C   0  0
    2.0292  -13.5292    0.0000 C   0  0
    2.6625  -13.8875    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  4  1  0
  6  5  1  0
  7  3  1  0
  8  2  1  0
  9  3  1  0
 10  9  1  0
 11  2  2  0
 12  2  2  0
 13  6  2  0
 14  6  2  0
 15  6  1  0
  9 16  1  6
  8 17  1  1
 18 16  1  0
 19 18  1  0
  7  5  2  0
  8 10  1  0
M  END

><pIC50 value against TTDS00306>
9.74472749489669

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

  SciTegic01161211242D

 27 27  0  0  0  0            999 V2000
   -2.6500   -5.8417    0.0000 C   0  0  2  0  0  0
   -2.6500   -6.6667    0.0000 C   0  0  1  0  0  0
   -1.9380   -7.0750    0.0000 C   0  0  1  0  0  0
   -1.2260   -6.6667    0.0000 C   0  0  2  0  0  0
   -1.2260   -5.8417    0.0000 C   0  0  1  0  0  0
   -1.9380   -5.4250    0.0000 O   0  0
   -0.5103   -5.4313    0.0000 S   0  0
    0.2030   -5.8459    0.0000 N   0  0
   -0.1042   -4.7125    0.0000 O   0  0
   -0.9292   -4.7125    0.0000 O   0  0
   -0.5121   -7.0802    0.0000 O   0  0
   -0.5133   -7.9052    0.0000 C   0  0
    0.2006   -8.3187    0.0000 C   0  0
   -1.2284   -8.3167    0.0000 O   0  0
   -1.9380   -7.9000    0.0000 O   0  0
   -3.3657   -5.4313    0.0000 C   0  0
   -3.3681   -4.6063    0.0000 O   0  0
   -3.3639   -7.0802    0.0000 O   0  0
   -2.6525   -8.3125    0.0000 C   0  0
   -2.6525   -9.1375    0.0000 C   0  0
   -3.3669   -7.9000    0.0000 O   0  0
   -4.0789   -6.6687    0.0000 C   0  0
   -4.7928   -7.0823    0.0000 C   0  0
   -4.0801   -5.8437    0.0000 O   0  0
   -2.6548   -4.1917    0.0000 C   0  0
   -2.6573   -3.3667    0.0000 C   0  0
   -1.9392   -4.6021    0.0000 O   0  0
 12 14  2  0
  5  7  1  1
  3 15  1  1
  1  2  1  0
  1 16  1  1
  7  8  1  0
 16 17  1  0
  1  6  1  0
  2 18  1  1
  7  9  2  0
 15 19  1  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 19 21  2  0
  3  4  1  0
 18 22  1  0
  4 11  1  6
 22 23  1  0
  4  5  1  0
 22 24  2  0
 11 12  1  0
 17 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
M  END

><pIC50 value against TTDS00306>
5.36151074304536

><pIC50 value against TTDR01224>
5.40671393297954

$$$$

  CDK    9/16/09,9:54

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2603   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9761   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6896   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4035   -2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6845   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179   -1.6569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5341   -2.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7010   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667    1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -2.8917    0.0000 O   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 
  4  9  1  0  0  0  0 
 15 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 22 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 22  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 30  1  0  0  0  0 
  6  8  2  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.24412514432751

><pIC50 value against TTDR01224>
5.75325529027616

$$$$

          11280715162D 1   1.00000     0.00000     0

 47 49  0     0  0            999 V2000
    0.9167   -4.4917    0.0000 N   0  3  0  0  0  0           0  0  0
    5.6500   -5.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7750   -5.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7667   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -5.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -8.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    9.7667   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6000   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2250   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -5.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1917   -3.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3 14  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13 30  1  0     0  0
 14 32  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  4  1  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23 12  1  0     0  0
 24  3  1  0     0  0
 25 12  2  0     0  0
 26  9  1  0     0  0
 27  6  1  0     0  0
 28  5  1  0     0  0
 29 38  1  0     0  0
 30 37  2  0     0  0
 31 10  1  0     0  0
 32 35  1  0     0  0
 33 36  2  0     0  0
 34 23  1  0     0  0
 35 31  2  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
 38 34  2  0     0  0
 39 26  1  0     0  0
 40 26  2  0     0  0
 41 27  1  0     0  0
 42 28  1  0     0  0
 43 27  1  0     0  0
 44 28  1  0     0  0
 45 40  1  0     0  0
 46 39  2  0     0  0
 47 46  1  0     0  0
  7  9  2  0     0  0
 29 13  2  0     0  0
 45 47  2  0     0  0
 33 14  1  0     0  0
M  CHG  2   1   1  17  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280715072D 1   1.00000     0.00000     0

 45 48  0     0  0            999 V2000
    8.3042    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 N   0  3  0  0  0  0           0  0  0
    9.0542    1.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1375   -0.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -4.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9792    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4667    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6417    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -4.8042    0.0000 O   0  5  0  0  0  0           0  0  0
    8.0500   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667    1.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 11  9  1  0     0  0
 12  3  2  0     0  0
 13  8  2  0     0  0
 14 17  2  0     0  0
 15  2  1  0     0  0
 16 31  1  0     0  0
 17 12  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 10  2  0     0  0
 25 10  2  0     0  0
 26  4  1  0     0  0
 27  8  1  0     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
 33 12  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 33  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 36  2  0     0  0
 44 43  1  0     0  0
 45 41  2  0     0  0
  6 11  2  0     0  0
 32 16  2  0     0  0
 13 14  1  0     0  0
 42 45  1  0     0  0
 40 44  2  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.4089353929735

><pIC50 value against TTDR01224>
8.09691001300806

$$$$

          11280715312D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  4  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 10  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

  SciTegic01161211222D

 20 21  0  0  0  0            999 V2000
    4.7950   -5.3899    0.0000 N   0  0
    5.6198   -5.3899    0.0000 N   0  0
    5.8766   -4.6060    0.0000 C   0  0
    5.2074   -4.1193    0.0000 S   0  0
    4.5417   -4.6063    0.0000 C   0  0
    3.8335   -4.1833    0.0000 N   0  0
    6.6615   -4.3522    0.0000 S   0  0
    7.2737   -4.9049    0.0000 N   0  0
    6.0740   -3.7609    0.0000 O   0  0
    7.3738   -3.9318    0.0000 O   0  0
    3.1131   -4.5853    0.0000 C   0  0
    3.1010   -5.4100    0.0000 O   0  0
    2.4047   -4.1623    0.0000 C   0  0
    1.6844   -4.5643    0.0000 N   0  0
    0.9788   -4.1393    0.0000 C   0  0
    0.2607   -4.5378    0.0000 C   0  0
    0.2443   -5.3629    0.0000 C   0  0
    0.9524   -5.7880    0.0000 C   0  0
    1.6769   -5.3879    0.0000 C   0  0
   -0.4776   -5.7621    0.0000 C   0  0
  3  7  1  0
  2  3  2  0
  7  8  1  0
  3  4  1  0
  7  9  2  0
 11 13  1  0
  4  5  1  0
 13 14  1  0
 14 15  1  0
  7 10  2  0
  5  1  2  0
  6 11  1  0
  1  2  1  0
  5  6  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 12  2  0
 17 20  1  0
M  END

><pIC50 value against TTDS00306>
8.42021640338319

><pIC50 value against TTDR01224>
8.08618614761628

$$$$

          11280715312D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -5.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16  5  1  0     0  0
 17  9  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.56863623584101

$$$$

  SciTegic06011109532D

 27 29  0  0  0  0            999 V2000
   11.3259  -11.1768    0.0000 S   0  0
   10.9162  -11.8928    0.0000 O   0  0
   11.7411  -11.8897    0.0000 O   0  0
    6.3258  -12.4301    0.0000 S   0  0
    5.9127  -13.1442    0.0000 O   0  0
    6.7377  -13.1448    0.0000 O   0  0
    7.0415  -11.1912    0.0000 C   0  0
    7.0403  -12.0183    0.0000 C   0  0
    7.7549  -12.4311    0.0000 C   0  0
    8.4712  -12.0178    0.0000 C   0  0
    8.4683  -11.1876    0.0000 C   0  0
    7.7531  -10.7786    0.0000 C   0  0
    9.1810  -10.7725    0.0000 C   0  0
    5.6116  -12.0170    0.0000 N   0  0
    9.8970  -11.1822    0.0000 C   0  0
   10.6099  -10.7670    0.0000 N   0  0
   12.0388  -10.7616    0.0000 C   0  0
   12.0357   -9.9366    0.0000 C   0  0  1  0  0  0
   12.7486   -9.5266    0.0000 C   0  0
   12.7475   -8.7052    0.0000 C   0  0
   12.0332   -8.2916    0.0000 C   0  0
   11.3185   -8.7056    0.0000 C   0  0
   11.3180   -9.5332    0.0000 C   0  0
   11.8125   -9.0833    0.0000 C   0  0
   11.0125   -8.8667    0.0000 C   0  0
   11.0125   -9.2958    0.0000 C   0  0
   13.4630   -9.9393    0.0000 O   0  0
  4 14  1  0
  2  1  2  0
 13 15  1  0
  1  3  2  0
 15 16  1  0
 16  1  1  0
  5  4  2  0
  1 17  1  0
  4  6  2  0
 18 17  1  1
 18 19  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  7  1  0
 21 24  1  0
 18 24  1  0
  8  4  1  0
 24 25  1  0
 11 13  1  0
 24 26  1  0
 19 27  2  0
M  END

><pIC50 value against TTDS00306>
5.64704608828991

><pIC50 value against TTDR01224>
5.25861200752073

$$$$

          11280715392D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    5.2167    1.4750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5000    1.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250    0.6458    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  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  5  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  5  1  0     0  0
 12  7  2  0     0  0
 13  9  2  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
  7  9  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280714532D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    2.4000   -5.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0125   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9250   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -3.7750    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
    3.8542   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.6667    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  2  0     0  0
  5  1  1  0     0  0
  6 18  1  0     0  0
  7 13  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17 16  1  0     0  0
 18 12  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01322826573375

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

  SciTegic01161211252D

 39 41  0  0  0  0            999 V2000
    4.1295   -9.5293    0.0000 C   0  0
    4.1284   -8.7019    0.0000 C   0  0
    4.8431   -8.2891    0.0000 C   0  0
    5.5595   -8.7024    0.0000 C   0  0
    5.5566   -9.5329    0.0000 C   0  0
    4.8413   -9.9421    0.0000 C   0  0
    3.4149   -9.9416    0.0000 C   0  0
    6.2745   -8.2911    0.0000 S   0  0
    6.9883   -8.7046    0.0000 N   0  0
    5.8558   -7.5793    0.0000 O   0  0
    6.6807   -7.5793    0.0000 O   0  0
    2.7007   -9.5289    0.0000 C   0  0
    1.9862   -9.9413    0.0000 N   0  0
    1.2716   -9.5289    0.0000 S   0  0
    0.5574   -9.9416    0.0000 C   0  0  2  0  0  0
   -0.1586   -9.5221    0.0000 O   0  0
   -0.8708   -9.9313    0.0000 C   0  0  1  0  0  0
   -0.8748  -10.7565    0.0000 C   0  0  2  0  0  0
   -0.1605  -11.1711    0.0000 C   0  0  1  0  0  0
    0.5579  -10.7602    0.0000 C   0  0  1  0  0  0
    1.2716  -11.1740    0.0000 O   0  0
   -1.5908  -11.1665    0.0000 O   0  0
   -0.1631  -11.9960    0.0000 O   0  0
   -1.5838   -9.5163    0.0000 C   0  0
   -1.5809   -8.6913    0.0000 O   0  0
   -2.3053  -10.7546    0.0000 C   0  0  1  0  0  0
   -2.2984   -9.9249    0.0000 O   0  0
   -3.0080   -9.5112    0.0000 C   0  0  1  0  0  0
   -3.7255   -9.9189    0.0000 C   0  0  2  0  0  0
   -3.7290  -10.7447    0.0000 C   0  0  1  0  0  0
   -3.0149  -11.1630    0.0000 C   0  0  1  0  0  0
   -3.0181  -11.9879    0.0000 O   0  0
   -4.4377   -9.5024    0.0000 O   0  0
   -4.4456  -11.1535    0.0000 O   0  0
   -3.0034   -8.6862    0.0000 C   0  0
   -2.2848   -8.2720    0.0000 O   0  0
   -1.5957  -10.3367    0.0000 H   0  0
    1.6791   -8.8118    0.0000 O   0  0
    0.8541   -8.8118    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  6
  3  4  2  0
 29 33  1  6
  4  8  1  0
 30 34  1  1
 28 35  1  1
  8  9  1  0
 35 36  1  0
  4  5  1  0
 26 37  1  1
 15 20  1  0
 14 38  2  0
 16 17  1  0
 14 39  2  0
M  END

><pIC50 value against TTDS00306>
8.2839966563652

><pIC50 value against TTDR01224>
6.99139982823808

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    5.9792   -7.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1667   -4.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6125  -13.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542  -11.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000  -13.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167  -12.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500  -12.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500  -11.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -14.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -6.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -7.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8042   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542  -12.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -11.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042  -12.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917  -10.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000  -14.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -9.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792  -15.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1792   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  7  2  0     0  0
  4 19  1  0     0  0
  5  6  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10 15  2  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 20  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20  8  1  0     0  0
 21  2  1  0     0  0
 22  6  2  0     0  0
 23 27  1  0     0  0
 24 11  2  0     0  0
 25 11  1  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 18  2  0     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 26  1  0     0  0
 32 33  2  0     0  0
 33 34  1  0     0  0
 34 20  2  0     0  0
 27 30  2  0     0  0
 32 10  1  0     0  0
  5  3  1  0     0  0
 26 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.6667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4792   -3.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0500   -4.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3417   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3500   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.0667    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
  8  5  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.55284196865778

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280715292D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
    3.8875   -8.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4667   -7.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8917   -7.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4750   -7.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4875   -8.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4750   -7.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8917   -7.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5792   -8.1042    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0500   -7.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4792   -6.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667   -8.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7542   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -8.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1542   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -7.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7167   -8.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4542   -8.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6417   -7.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0625   -7.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7167   -8.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6417   -6.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2792   -8.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7250   -8.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0292   -6.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6417   -6.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4625   -7.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8667   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -7.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0000   -6.6000    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3500   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -6.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1000   -6.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5542   -6.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -8.5792    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  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10 14  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 20  1  0     0  0
 15 43  2  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20 35  2  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23  1  1  0     0  0
 24  1  1  0     0  0
 25  2  1  0     0  0
 26  2  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31  5  1  0     0  0
 32  5  1  0     0  0
 33  7  1  0     0  0
 34  7  1  0     0  0
 35 13  1  0     0  0
 36  8  1  0     0  0
 37  8  1  0     0  0
 38 10  1  0     0  0
 39 11  1  0     0  0
 40 11  1  0     0  0
 41 11  1  0     0  0
 42 12  1  0     0  0
 43 46  1  0     0  0
 44 45  2  0     0  0
 45 42  1  0     0  0
 46 42  2  0     0  0
 47 48  1  0     0  0
 48 49  2  0     0  0
 49 35  1  0     0  0
 15 44  1  0     0  0
 14 47  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
5.44369749923271

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    3.0375   -1.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0375   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -4.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -4.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2125   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  4  9  1  1     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 24  2  0     0  0
 16 26  1  0     0  0
 17  8  2  0     0  0
 18  1  1  0     0  0
 19  2  2  0     0  0
 20  5  2  0     0  0
 21 16  2  0     0  0
 22  7  1  0     0  0
 23  7  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 11  1  0     0  0
 27 16  1  0     0  0
 15 25  1  0     0  0
  6 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.42021640338319

$$$$

  SciTegic02271217242D

 22 24  0  0  0  0            999 V2000
    0.3954    0.1540    0.0000 O   0  0
   -0.0125    0.8658    0.0000 S   0  0
   -0.4250    0.1566    0.0000 O   0  0
   -3.5935    2.0978    0.0000 C   0  0
   -3.5946    1.2714    0.0000 C   0  0
   -2.8806    0.8589    0.0000 C   0  0
   -2.8824    2.5102    0.0000 C   0  0
   -2.1677    2.1015    0.0000 C   0  0
   -2.1643    1.2693    0.0000 C   0  0
   -1.4459    0.8584    0.0000 C   0  0
   -0.7262    1.2752    0.0000 N   0  0
   -0.7297    2.1074    0.0000 C   0  0
   -1.4528    2.5229    0.0000 C   0  0
   -1.4419    0.0377    0.0000 C   0  0
   -2.1561   -0.3757    0.0000 C   0  0
   -2.1542   -1.1990    0.0000 C   0  0
   -1.4389   -1.6100    0.0000 C   0  0
   -0.7239   -1.1916    0.0000 C   0  0
   -0.7293   -0.3696    0.0000 C   0  0
    0.7012    1.2791    0.0000 N   0  0
   -4.3073    2.5098    0.0000 O   0  0
   -5.0209    2.0975    0.0000 C   0  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00306>
6.37468754903833

><pIC50 value against TTDR01224>
5.22163165664413

$$$$

  CDK    6/4/10,11:41

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.6355  -18.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345  -18.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441  -19.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423  -17.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525  -18.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527  -18.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374  -19.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370  -17.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235  -18.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249  -17.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129  -17.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090  -18.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223  -18.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260  -17.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399  -17.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426  -18.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484  -17.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 15 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.13430394008393

><pIC50 value against TTDR01224>
5.48678239993206

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    7.7542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0917   -5.6125    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5625   -5.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6167   -5.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -4.5042    0.0000 N   0  3  0  0  0  0           0  0  0
    7.5042   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -4.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6583   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1417   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -8.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.5542   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3542   -5.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -5.7542    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  2  2  0     0  0
  7 13  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 14  1  0     0  0
 14 24  1  0     0  0
 15  3  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  5  2  0     0  0
 19  5  2  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23 10  2  0     0  0
 24 32  1  0     0  0
 25  5  1  0     0  0
 26 11  1  0     0  0
 27 12  2  0     0  0
 28 14  2  0     0  0
 29 26  2  0     0  0
 30 15  1  0     0  0
 31 15  2  0     0  0
 32 34  1  0     0  0
 33  9  1  0     0  0
 34 30  2  0     0  0
 35 31  1  0     0  0
 36 11  1  0     0  0
 37 12  1  0     0  0
 38 29  1  0     0  0
  9  2  1  0     0  0
 35 32  2  0     0  0
 27 29  1  0     0  0
M  CHG  2   7   1  20  -1
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  CDK    9/16/09,9:58

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.2463  -11.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450  -12.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580  -12.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773  -12.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742  -11.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560  -11.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566  -13.6841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522  -10.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -9.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772  -10.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272  -10.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502   -9.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665   -9.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658  -10.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812  -10.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948  -10.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884   -9.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5116  -10.7651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2297  -11.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9209  -10.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000  -11.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
  9 12  1  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 
  3  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 19 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7

><pIC50 value against TTDR01224>
6.06048074738138

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
   10.5125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -2.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -2.0167    0.0000 S   0  0  3  0  0  0           0  0  0
   10.2417   -1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -2.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1792   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4250   -1.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6125   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3667   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -3.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8917   -1.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4667   -4.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1792   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3917   -1.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8125   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0667   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1042   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -1.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -5.0292    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1792   -3.7875    0.0000 H   0  0  0  0  0  0           0  0  0
    4.3542   -3.7417    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  1  2  0     0  0
  6 17  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 12  1  0     0  0
 17 28  1  1     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23  4  2  0     0  0
 24  4  2  0     0  0
 25  4  1  0     0  0
 26 14  1  0     0  0
 27 18  2  0     0  0
 28 29  1  0     0  0
 29 31  1  0     0  0
 13 30  1  6     0  0
 31 18  1  0     0  0
 16 32  1  6     0  0
  6 33  1  1     0  0
 34 21  1  0     0  0
 35 34  1  0     0  0
  9 36  1  1     0  0
 37  8  1  0     0  0
 35 38  1  6     0  0
 28 39  1  6     0  0
 14 40  1  1     0  0
  7 41  1  6     0  0
 10 42  1  6     0  0
  3  8  1  0     0  0
 20 10  1  0     0  0
  7 12  1  0     0  0
 14 19  1  0     0  0
 26 35  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.15490195998574

$$$$

          11280714532D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    2.2917   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6375   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6875   -4.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0000   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -3.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9625   -3.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000   -4.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -5.4875    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  1  0     0  0
  6  3  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 15  1  0     0  0
 12 27  1  0     0  0
 13 25  1  0     0  0
 14 26  1  0     0  0
 15  8  1  0     0  0
 16  2  1  0     0  0
 17 20  1  0     0  0
 18 30  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21  6  2  0     0  0
 22 14  2  0     0  0
 23 13  2  0     0  0
 24 12  2  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29 17  1  0     0  0
 30 29  1  0     0  0
 31 12  1  0     0  0
 32 14  1  0     0  0
 33 13  1  0     0  0
  5  6  1  0     0  0
 15 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.31875876262441

$$$$

  SciTegic07111214002D

 47 47  0  0  0  0            999 V2000
   16.8268   -4.7946    0.0000 S   0  0
    0.6351   -5.6299    0.0000 S   0  0
    4.1881   -4.3655    0.0000 C   0  0
   13.2738   -3.5358    0.0000 C   0  0
    1.3388   -5.2066    0.0000 C   0  0
   16.1173   -4.3769    0.0000 C   0  0
   17.2501   -4.0909    0.0000 O   0  0
   16.4091   -5.5155    0.0000 O   0  0
    0.2117   -4.9262    0.0000 O   0  0
    1.0528   -6.3394    0.0000 O   0  0
   13.9775   -3.1239    0.0000 N   0  0
    3.4730   -3.9478    0.0000 N   0  0
    6.3394   -5.6299    0.0000 C   0  0
   12.6329   -5.9217    0.0000 C   0  0
   17.5305   -5.2351    0.0000 N   0  0
   -0.0801   -6.0648    0.0000 N   0  0
    5.6299   -4.3769    0.0000 N   0  0
   12.2611   -4.5371    0.0000 N   0  0
   12.6902   -2.9523    0.0000 O   0  0
    4.1767   -5.1894    0.0000 O   0  0
   13.0620   -4.3312    0.0000 C   0  0
    4.9090   -3.9536    0.0000 C   0  0
   13.4283   -5.7043    0.0000 O   0  0
    7.0545   -5.2180    0.0000 O   0  0
   12.0493   -5.3381    0.0000 C   0  0
    5.6185   -5.2066    0.0000 C   0  0
   16.1345   -3.5530    0.0000 C   0  0
    2.0483   -5.6013    0.0000 C   0  0
    1.3217   -4.3827    0.0000 C   0  0
   15.4022   -4.7717    0.0000 C   0  0
    2.7521   -4.3597    0.0000 C   0  0
   14.6984   -3.5245    0.0000 C   0  0
   12.4156   -6.7170    0.0000 O   0  0
    6.3336   -6.4595    0.0000 O   0  0
    2.7692   -5.1836    0.0000 C   0  0
    2.0312   -3.9536    0.0000 C   0  0
   15.4193   -3.1239    0.0000 C   0  0
   14.6927   -4.3483    0.0000 C   0  0
   10.1499   -4.3769    0.0000 O   0  0
    7.8842   -4.3769    0.0000 O   0  0
    6.3508   -3.9707    0.0000 C   0  0
   11.6889   -3.9650    0.0000 C   0  0
    7.1805   -3.9650    0.0000 C   0  0
   10.8650   -3.9650    0.0000 C   0  0
    8.6051   -3.9650    0.0000 C   0  0
    9.4290   -3.9650    0.0000 C   0  0
    9.0750   -6.7768    0.0000 Zn  0  0
  2  5  1  0
  3 22  1  0
  4 11  1  0
  5 29  2  0
  6  1  1  0
  7  1  2  0
  8  1  2  0
  9  2  2  0
 10  2  2  0
 11 32  1  0
 12  3  1  0
 13 26  1  0
 14 25  1  0
 15  1  1  0
 16  2  1  0
 17 41  1  0
 18 21  1  0
 19  4  2  0
 20  3  2  0
 21  4  1  0
 22 17  1  0
 23 14  2  0
 24 13  2  0
 25 18  1  0
 26 17  1  0
 27  6  2  0
 28 35  2  0
 29 36  1  0
 30  6  1  0
 31 12  1  0
 32 38  1  0
 33 14  1  0
 34 13  1  0
 35 31  1  0
 36 31  2  0
 37 27  1  0
 38 30  2  0
 39 44  1  0
 40 45  1  0
 41 43  1  0
 42 18  1  0
 43 40  1  0
 44 42  1  0
 45 46  1  0
 46 39  1  0
 32 37  2  0
 28  5  1  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280714522D 1   1.00000     0.00000     0

 54 55  0     0  0            999 V2000
   11.9000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4792   -0.3542    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.3833   -0.9625    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3208   -0.7667    0.0000 S   0  0  0  0  0  0           0  0  0
   11.4167   -0.1542    0.0000 S   0  0  0  0  0  0           0  0  0
   10.9292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7167   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0208   -1.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1167   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3667   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2625   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5458   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3167    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6500   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8625   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0667   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9625   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -1.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2917   -1.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9375   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -1.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3792   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 14  1  0     0  0
  9 11  1  0     0  0
 10  1  2  0     0  0
 11  8  2  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 28  1  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21 42  1  0     0  0
 22 37  1  0     0  0
 23 40  1  0     0  0
 24 39  1  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27 15  1  0     0  0
 28 44  1  0     0  0
 29 38  1  0     0  0
 30 50  1  0     0  0
 31 16  2  0     0  0
 32 15  2  0     0  0
 33 21  2  0     0  0
 34 22  2  0     0  0
 35 24  2  0     0  0
 36 23  2  0     0  0
 37 30  1  0     0  0
 38 21  1  0     0  0
 39 29  1  0     0  0
 40 30  1  0     0  0
 41 22  1  0     0  0
 42 43  1  0     0  0
 43 27  1  0     0  0
 44 41  1  0     0  0
 45 23  1  0     0  0
 46 24  1  0     0  0
 47 54  1  0     0  0
 48 51  1  0     0  0
 49 29  1  0     0  0
 50 52  1  0     0  0
 51 49  1  0     0  0
 52 47  1  0     0  0
 53 48  1  0     0  0
 54 53  1  0     0  0
 12  7  2  0     0  0
  2  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.11918640771921

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    0.7667   -3.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417   -3.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3875   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1167   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5792   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5875   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3875   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -2.7417    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  2  0     0  0
  5 22  1  0     0  0
  6 18  1  0     0  0
  7 19  1  0     0  0
  8 17  1  0     0  0
  9  1  1  0     0  0
 10 32  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20  2  2  0     0  0
 21  2  1  0     0  0
 22 29  1  0     0  0
 23  7  1  0     0  0
 24  6  1  0     0  0
 25  8  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
 29 34  1  0     0  0
 30 35  1  0     0  0
 31 38  1  0     0  0
 32 36  1  0     0  0
 33 11  1  0     0  0
 34 28  1  0     0  0
 35 33  1  0     0  0
 36 31  1  0     0  0
 37 30  1  0     0  0
 38 37  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    8.2000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5792   -3.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0042   -2.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1500   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8792   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -1.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0750    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.1667    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  9  1  0     0  0
 16 21  2  0     0  0
 17  5  1  0     0  0
 18  9  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26  8  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
  8  2  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.74472749489669

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    5.2542   -5.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8667   -3.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0667  -12.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875  -10.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -12.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -11.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042  -12.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3250   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542  -12.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -9.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500  -11.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292  -13.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  7  2  0     0  0
  4 18  1  0     0  0
  5  6  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 26  1  0     0  0
 12  3  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  2  1  0     0  0
 20  6  2  0     0  0
 21 28  1  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25 30  1  0     0  0
 26 31  2  0     0  0
 27 29  1  0     0  0
 28 33  1  0     0  0
 29 17  2  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 22  1  0     0  0
 33 23  2  0     0  0
 34 27  1  0     0  0
 28 32  2  0     0  0
 11 25  2  0     0  0
  5  3  1  0     0  0
 27 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          11280714532D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    1.3917   -0.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2167   -0.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5667   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6292   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  2  1  0     0  0
  9 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.97061622231479

><pIC50 value against TTDR01224>
6.97061622231479

$$$$

          11280715072D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    6.7417    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5250   -0.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4917    1.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5750    0.1958    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7542    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292    1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -4.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8042    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -4.2125    0.0000 O   0  5  0  0  0  0           0  0  0
    0.0042   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042    1.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13 30  2  0     0  0
 14  3  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  9  1  0     0  0
 20 11  2  0     0  0
 21 10  1  0     0  0
 22  9  2  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  4  1  0     0  0
 26 10  1  0     0  0
 27 11  1  0     0  0
 28 21  2  0     0  0
 29 32  2  0     0  0
 30 31  1  0     0  0
 31 14  2  0     0  0
 32 14  1  0     0  0
 33 26  2  0     0  0
 34 26  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 28  1  0     0  0
 38 34  2  0     0  0
 39 35  1  0     0  0
 40 36  2  0     0  0
 41 33  1  0     0  0
 42 39  2  0     0  0
 43 38  1  0     0  0
  6 12  2  0     0  0
 29 13  1  0     0  0
 20 28  1  0     0  0
 43 41  2  0     0  0
 40 42  1  0     0  0
M  CHG  2   2   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.32057210338788

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

          11280715472D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.2042    0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.1083    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7917    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8750    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625    0.8583    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6458    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4750   -1.5167    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.4917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.8500    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  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13 15  1  0     0  0
 14 16  2  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  1  1  0     0  0
 20 21  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
  4  6  1  0     0  0
  7 13  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.0087739243075

><pIC50 value against TTDR01224>
5.58502665202918

$$$$

          11280714532D 1   1.00000     0.00000     0

 51 52  0     0  0            999 V2000
   11.1625   -2.6417    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9208   -3.5417    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4083   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2250   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0167   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0167   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1875   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 30  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 32  1  0     0  0
 10 23  1  0     0  0
 11 25  1  0     0  0
 12 26  1  0     0  0
 13 34  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 36  1  0     0  0
 17 24  1  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 11  2  0     0  0
 23 16  1  0     0  0
 24  9  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 40  1  0     0  0
 28  4  2  0     0  0
 29 42  2  0     0  0
 30 43  1  0     0  0
 31  4  1  0     0  0
 32 49  1  0     0  0
 33 10  1  0     0  0
 34 27  1  0     0  0
 35 17  1  0     0  0
 36 41  1  0     0  0
 37 12  1  0     0  0
 38 13  1  0     0  0
 39 11  1  0     0  0
 40 35  1  0     0  0
 41 27  1  0     0  0
 42 46  1  0     0  0
 43 46  2  0     0  0
 44 28  1  0     0  0
 45 31  2  0     0  0
 46 50  1  0     0  0
 47 45  1  0     0  0
 48 33  1  0     0  0
 49 51  1  0     0  0
 50 48  1  0     0  0
 51 47  1  0     0  0
 44 47  2  0     0  0
  3 29  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
8.02227639471115

$$$$

  CDK    9/16/09,10:1

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.2753  -26.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440  -26.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408  -25.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773  -24.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882  -26.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914  -25.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766  -25.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713  -26.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258  -25.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498  -25.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932  -25.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173  -25.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123  -24.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616  -24.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823  -24.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670  -25.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250  -26.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981  -25.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588  -26.6514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652  -27.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721  -25.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520  -27.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
  5  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9  8  1  0  0  0  0 
 12 18  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 18  1  0  0  0  0 
  8  5  1  0  0  0  0 
  2 19  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 19 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.92811799269387

><pIC50 value against TTDR01224>
5.44855000202713

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.0625    1.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    2.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3500    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.9667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2917   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3500   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11 16  2  0     0  0
 12  2  2  0     0  0
 13 23  1  0     0  0
 14  3  1  0     0  0
 15  3  2  0     0  0
 16 18  1  0     0  0
 17  4  1  0     0  0
 18  9  2  0     0  0
 19 11  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 20 22  1  0     0  0
  4 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280715302D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    5.4542   -7.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7250   -6.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4750   -8.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4292   -6.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7875   -8.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7750   -5.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -2.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5000   -9.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4292   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -6.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -6.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8542   -7.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0292   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3625   -7.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -7.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8625   -6.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -6.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8750   -8.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0542   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3875   -8.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -8.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2667   -5.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1542   -5.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2917   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -9.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8875   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7417   -9.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8000   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.2375    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  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 35  1  0     0  0
 12 10  1  0     0  0
 13  8  2  0     0  0
 14  8  2  0     0  0
 15  2  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29  8  1  0     0  0
 30 10  2  0     0  0
 31  9  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34 38  1  0     0  0
 35 39  2  0     0  0
 36 12  1  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 39 37  1  0     0  0
 34 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.20760831050175

><pIC50 value against TTDR01224>
6

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.7750   -3.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -8.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708   -8.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7750   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -9.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -8.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -11.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4917   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -9.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542  -10.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -12.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875  -10.7625    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  1  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9 17  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 18  1  0     0  0
 13 10  1  0     0  0
 14 11  2  0     0  0
 15 14  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.20065945054642

$$$$

          11280714522D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
   10.4500   -2.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4417   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3792   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1417   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0750   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3375   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3375   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4750   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -0.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4542   -1.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 33  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 31  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 37  1  0     0  0
 20 38  1  0     0  0
 21 40  1  0     0  0
 22  1  1  0     0  0
 23  2  1  0     0  0
 24 43  1  0     0  0
 25 32  1  0     0  0
 26  8  2  0     0  0
 27  7  2  0     0  0
 28 30  2  0     0  0
 29  4  1  0     0  0
 30 11  1  0     0  0
 31 29  2  0     0  0
 32  8  1  0     0  0
 33 24  1  0     0  0
 34 19  2  0     0  0
 35 21  2  0     0  0
 36 20  2  0     0  0
 37 24  1  0     0  0
 38 25  1  0     0  0
 39 49  1  0     0  0
 40 39  1  0     0  0
 41 14  1  0     0  0
 42 13  1  0     0  0
 43 48  1  0     0  0
 44 25  1  0     0  0
 45 20  1  0     0  0
 46 21  1  0     0  0
 47 19  1  0     0  0
 48 39  1  0     0  0
 49 44  1  0     0  0
 14 12  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.80966830182971

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
   -1.0833    2.5083    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -1.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0833    3.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5125    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -3.1667    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
  4 16  1  6     0  0
 17  5  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 16 21  1  1     0  0
 22 20  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.65757731917779

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    2.1000   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4500   -3.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5667   -2.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0875   -2.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1958   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3292   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -0.4792    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4833   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -4.8667    0.0000 H   0  0  0  0  0  0           0  0  0
    0.5625   -3.5417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0792   -3.5542    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 17  2  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17 26  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20 33  1  0     0  0
 21 20  1  0     0  0
 22  9  1  0     0  0
 23  7  2  0     0  0
 24  8  2  0     0  0
 25  2  1  0     0  0
 26 21  1  0     0  0
 27 32  1  0     0  0
 28 20  2  0     0  0
 11 29  1  1     0  0
 30 27  2  0     0  0
 31 29  1  0     0  0
 32 15  1  0     0  0
 33 31  1  0     0  0
  1 34  1  1     0  0
  5 35  1  1     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 26  2  0     0  0
 29 39  1  6     0  0
  9 40  1  1     0  0
  3 41  1  6     0  0
  4 42  1  6     0  0
 16 14  1  0     0  0
  3  6  1  0     0  0
 13  9  1  0     0  0
 27 22  1  0     0  0
 12 36  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.80687540164554

><pIC50 value against TTDR01224>
5.12842706445412

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    6.2542  -13.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500  -13.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6750  -10.7125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.4750  -13.8167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9792  -13.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417  -12.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042  -15.3125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4542  -12.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625  -12.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750  -11.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458  -10.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500  -11.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875  -10.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500  -13.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458  -11.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500  -10.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417  -14.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500  -13.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042  -16.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    2.1042  -10.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875  -15.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042  -14.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5000  -15.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500  -14.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292  -12.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708  -11.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542  -13.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125  -10.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042  -11.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -11.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917  -11.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -9.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833  -11.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958  -11.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750  -13.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 15  1  0     0  0
 13 20  1  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  7  1  0     0  0
 20 29  1  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  7  2  0     0  0
 24  2  1  0     0  0
 25 14  1  0     0  0
 26 12  1  0     0  0
 27 14  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 25  1  0     0  0
 31 10  1  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 36  1  0     0  0
  8  5  2  0     0  0
 16 12  2  0     0  0
 35 37  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -0.1375   -2.0375    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1458   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17 18  1  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16749108729376

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

  SciTegic01161211272D

 37 39  0  0  0  0            999 V2000
   -4.4139   -4.1416    0.0000 C   0  0
   -4.4151   -4.9690    0.0000 C   0  0
   -3.7003   -5.3819    0.0000 C   0  0
   -3.7021   -3.7289    0.0000 C   0  0
   -2.9867   -4.1380    0.0000 C   0  0
   -2.9864   -4.9690    0.0000 C   0  0
   -2.1960   -5.2256    0.0000 N   0  0
   -1.7076   -4.5531    0.0000 C   0  0
   -2.1969   -3.8817    0.0000 C   0  0
   -1.7866   -3.1677    0.0000 C   0  0
   -0.9605   -3.1670    0.0000 C   0  0
   -0.5497   -2.4524    0.0000 C   0  0
   -0.9640   -1.7380    0.0000 C   0  0
   -1.7932   -1.7426    0.0000 C   0  0
   -2.2002   -2.4578    0.0000 C   0  0
   -0.8826   -4.5524    0.0000 C   0  0
   -0.4696   -5.2666    0.0000 N   0  0
   -0.4707   -3.8376    0.0000 O   0  0
    0.3554   -5.2659    0.0000 N   0  3
   -5.1285   -3.7293    0.0000 S   0  0
   -5.8429   -4.1420    0.0000 N   0  0
   -5.7167   -3.1417    0.0000 O   0  0
   -4.5458   -3.1417    0.0000 O   0  0
    0.7639   -5.9801    0.0000 C   0  0
    1.5881   -5.9797    0.0000 C   0  0
    2.0008   -5.2644    0.0000 C   0  0
    1.5833   -4.5479    0.0000 C   0  0
    0.7604   -4.5517    0.0000 C   0  0
    0.3500   -6.6938    0.0000 C   0  0
    0.3435   -3.8398    0.0000 C   0  0
    2.8258   -5.2626    0.0000 C   0  0
   -0.5541   -1.0220    0.0000 F   0  0
    2.6267   -1.9079    0.0000 Cl  0  0
    2.0412   -1.3225    0.0000 O   0  0
    3.2079   -1.3225    0.0000 O   0  0
    2.0412   -2.4892    0.0000 O   0  0
    3.2079   -2.4892    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 13 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.18708664335714

><pIC50 value against TTDR01224>
8.01322826573375

$$$$

          11280714532D 1   1.00000     0.00000     0

 53 56  0     0  0            999 V2000
   11.1667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4500   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5875   -4.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6000   -3.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4375   -2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -4.0917    0.0000 S   0  0  0  0  0  0           0  0  0
   10.5792   -3.1917    0.0000 S   0  0  0  0  0  0           0  0  0
   10.4750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9792   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9167   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7292   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4250   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4750   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9500   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.2792    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
    6.7667   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4667   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.2792    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 15  2  0     0  0
 11 37  2  0     0  0
 12  6  1  0     0  0
 13 35  1  0     0  0
 14 31  1  0     0  0
 15 29  1  0     0  0
 16  9  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21 42  1  0     0  0
 22 41  1  0     0  0
 23 44  1  0     0  0
 24  4  1  0     0  0
 25  3  1  0     0  0
 26 48  1  0     0  0
 27 34  1  0     0  0
 28 16  1  0     0  0
 29 30  1  0     0  0
 30 13  1  0     0  0
 31 28  1  0     0  0
 32 13  2  0     0  0
 33 14  2  0     0  0
 34 14  1  0     0  0
 35 26  1  0     0  0
 36 12  2  0     0  0
 37 46  1  0     0  0
 38 23  2  0     0  0
 39 22  2  0     0  0
 40 21  2  0     0  0
 41 26  1  0     0  0
 42 27  1  0     0  0
 43 52  1  0     0  0
 44 43  1  0     0  0
 45 36  1  0     0  0
 46 29  2  0     0  0
 47 27  1  0     0  0
 48 53  1  0     0  0
 49 23  1  0     0  0
 50 21  1  0     0  0
 51 22  1  0     0  0
 52 47  1  0     0  0
 53 43  1  0     0  0
 12  9  1  0     0  0
 45 28  2  0     0  0
 10 11  1  0     0  0
  2  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280715312D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1292   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6500   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -7.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3 10  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  1  2  0     0  0
  9  1  2  0     0  0
 10 16  1  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  2  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 16 18  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    0.2667    3.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4333   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542    3.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 18 19  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0087739243075

><pIC50 value against TTDR01224>
7.01772876696043

$$$$

          11280714522D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    2.2042   -7.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6875   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -7.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -7.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -6.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -5.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9625   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7667   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7 12  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 20  1  0     0  0
 13  6  1  0     0  0
 14 23  1  0     0  0
 15 21  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21  7  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 15  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.02227639471115

><pIC50 value against TTDR01224>
6

$$$$

  SciTegic06011109532D

 28 29  0  0  0  0            999 V2000
   -3.2608  -23.9383    0.0000 O   0  0
   -2.5484  -23.5279    0.0000 C   0  0  2  0  0  0
   -1.8362  -23.9383    0.0000 C   0  0  1  0  0  0
   -1.8362  -24.7634    0.0000 O   0  0
   -1.1196  -23.5279    0.0000 C   0  0  1  0  0  0
   -0.4074  -23.9383    0.0000 O   0  0
    0.3050  -23.5279    0.0000 C   0  0  1  0  0  0
    1.0173  -23.9383    0.0000 C   0  0  2  0  0  0
    1.0173  -24.7634    0.0000 O   0  0
    1.7338  -23.5279    0.0000 C   0  0  1  0  0  0
    2.4461  -23.9383    0.0000 O   0  0
    1.7338  -22.7028    0.0000 C   0  0  2  0  0  0
    2.4461  -22.2923    0.0000 O   0  0
    1.0173  -22.2923    0.0000 O   0  0
    0.3050  -22.7028    0.0000 C   0  0  2  0  0  0
   -0.4074  -22.2923    0.0000 C   0  0
   -0.4074  -21.4673    0.0000 O   0  0
   -1.1196  -22.7028    0.0000 O   0  0
   -1.8362  -22.2923    0.0000 C   0  0  2  0  0  0
   -1.8362  -21.4673    0.0000 C   0  0
   -2.5484  -22.7028    0.0000 C   0  0  1  0  0  0
   -3.2608  -22.2923    0.0000 O   0  0
   -1.1182  -21.0569    0.0000 O   0  0
   -1.1149  -20.2359    0.0000 S   0  0
   -0.4022  -19.8285    0.0000 N   0  0
   -1.5299  -19.5197    0.0000 O   0  0
   -1.9362  -20.2287    0.0000 O   0  0
   -0.4105  -23.1143    0.0000 H   0  0
  7  6  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
  7 15  1  0
 15 16  1  1
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
  2 21  1  0
 21 22  1  6
 20 23  1  0
  2  1  1  1
 23 24  1  0
  2  3  1  0
 24 25  1  0
  3  4  1  6
 24 26  2  0
  3  5  1  0
 24 27  2  0
  5  6  1  6
  7 28  1  1
M  END

><pIC50 value against TTDS00306>
6.28988263488818

><pIC50 value against TTDR01224>
5.05799194697769

$$$$

          11280715312D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -7.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    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  1  2  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7 15  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15 18  1  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.32790214206428

$$$$

  CDK    9/16/09,9:20

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2724   -9.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712  -10.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856  -10.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017  -10.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -9.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -9.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -8.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -7.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -7.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -9.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -9.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  6  7  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.99139982823808

><pIC50 value against TTDR01224>
5.014573525917

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.2917   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.5083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3292   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -3.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3250   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6667   -4.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5250   -4.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8792   -1.2917    0.0000 Cl  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 10  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22 19  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 13  1  0     0  0
 10 12  2  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
5.83863199776503

$$$$

  SciTegic01061111512D

 24 26  0  0  0  0            999 V2000
    2.2467    3.0505    0.0000 O   0  0
    2.6635    2.3385    0.0000 S   0  0
    3.0732    3.0563    0.0000 O   0  0
   -4.4639    0.6542    0.0000 N   0  0
   -4.4651   -0.1732    0.0000 C   0  0
   -3.7503   -0.5860    0.0000 N   0  0
   -3.7521    1.0670    0.0000 C   0  0
   -3.0367    0.6578    0.0000 C   0  0
   -3.0359   -0.1690    0.0000 C   0  0
   -2.3206   -0.5800    0.0000 N   0  0
   -1.6056   -0.1652    0.0000 C   0  0
   -1.6104    0.6648    0.0000 C   0  0
   -2.3263    1.0720    0.0000 N   0  0
   -3.7545    1.8920    0.0000 N   0  0
   -5.1799   -0.5851    0.0000 N   0  0
   -0.8984    1.0816    0.0000 C   0  0
   -0.1815    0.6735    0.0000 N   0  0
    0.5305    1.0903    0.0000 C   0  0
    1.2452    0.6787    0.0000 C   0  0
    1.9567    1.0949    0.0000 C   0  0
    1.9521    1.9208    0.0000 C   0  0
    1.2301    2.3287    0.0000 C   0  0
    0.5216    1.9102    0.0000 C   0  0
    3.3810    1.9314    0.0000 N   0  0
 12 13  2  0
 13  8  1  0
  8  7  2  0
  7 14  1  0
  7  4  1  0
  5 15  1  0
  2  1  2  0
 12 16  1  0
  4  5  2  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
  6  9  2  0
 22 23  2  0
 23 18  1  0
 21  2  1  0
 11 12  1  0
  2 24  1  0
M  END

><pIC50 value against TTDS00306>
8.34678748622466

><pIC50 value against TTDR01224>
5.93930215964639

$$$$

          11280715362D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    7.7625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -5.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    8.6417   -4.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0375   -5.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4500   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5292   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667  -12.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875  -10.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792  -12.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -11.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042  -12.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542  -12.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -9.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500  -11.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292  -13.4292    0.0000 Cl  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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 13  2  0     0  0
 10 22  1  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  2  1  0     0  0
 16  9  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21 13  1  0     0  0
 22 25  1  0     0  0
 23  3  1  0     0  0
 24 12  2  0     0  0
 25 29  1  0     0  0
 26 15  1  0     0  0
 27 15  2  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 21  2  0     0  0
 31 27  1  0     0  0
 32 26  2  0     0  0
 33 28  1  0     0  0
  5  8  2  0     0  0
 29 32  1  0     0  0
 11  9  1  0     0  0
 28 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
   11.1666  -17.0084    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9916  -17.0084    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2484  -16.2242    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5791  -15.7375    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9141  -16.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6814  -17.6721    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8601  -17.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3744  -18.2493    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7090  -19.0044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5339  -19.0895    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0158  -18.4226    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5779  -14.9125    0.0000 C   0  0  1  0  0  0           0  0  0
   12.2968  -14.4966    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2975  -13.6752    0.0000 C   0  0  1  0  0  0           0  0  0
   11.5842  -13.2600    0.0000 C   0  0  2  0  0  0           0  0  0
   10.8686  -13.6723    0.0000 C   0  0  1  0  0  0           0  0  0
   10.8662  -14.5000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.1508  -14.9108    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1549  -13.2585    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5861  -12.4350    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0129  -13.2644    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7264  -13.6785    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2241  -19.6719    0.0000 S   0  0  3  0  0  0           0  0  0
    8.6333  -20.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8495  -20.2099    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6021  -19.1298    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  6  7  2  0     0  0
  2  3  2  0     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  1  1     0  0
  4  5  1  0     0  0
 16 19  1  1     0  0
  9 10  1  0     0  0
 15 20  1  6     0  0
  5  1  2  0     0  0
 14 21  1  1     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
 11  6  1  0     0  0
  9 23  1  0     0  0
  1  6  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 23 25  2  0     0  0
 12  4  1  6     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR01224>
8.55284196865778

$$$$

  SciTegic04151115542D

 25 26  0  0  0  0            999 V2000
   13.2917  -24.2527    0.0000 C   0  0
   12.4685  -24.2474    0.0000 C   0  0
   12.0541  -24.9565    0.0000 C   0  0
   12.4618  -25.6715    0.0000 C   0  0
   13.2882  -25.6728    0.0000 C   0  0
   13.6988  -24.9630    0.0000 C   0  0
   14.5238  -24.9648    0.0000 S   0  0
   14.9349  -25.6801    0.0000 N   0  0
   14.7333  -24.1625    0.0000 O   0  0
   15.3458  -24.9625    0.0000 O   0  0
   11.2296  -24.9495    0.0000 N   0  0
   10.5153  -24.5365    0.0000 C   0  0
    9.8005  -24.9484    0.0000 N   0  0
   10.5159  -23.7115    0.0000 O   0  0
    9.0863  -24.5353    0.0000 C   0  0
    9.0889  -23.7101    0.0000 C   0  0
    8.3756  -23.2971    0.0000 C   0  0
    7.6598  -23.7090    0.0000 C   0  0
    7.6618  -24.5383    0.0000 C   0  0
    8.3756  -24.9476    0.0000 C   0  0
    6.9451  -23.2969    0.0000 O   0  0
    6.2308  -23.7098    0.0000 C   0  0
    5.5161  -23.2976    0.0000 C   0  0
    4.8019  -23.7105    0.0000 C   0  0
    4.0872  -23.2984    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00306>
8.67778070526608

><pIC50 value against TTDR01224>
7.94692155651658

$$$$

          05140812122D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -3.6556    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6568    1.1352    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9419    0.7223    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2255    1.1356    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2284    1.9662    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9437    2.3753    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3735    0.7194    0.0000 N   0  3  0  0  0  0           0  0  0
   -4.3741   -0.1056    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0876    1.1325    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.5104    0.7243    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7966    1.1379    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0814    0.7265    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6324    1.1401    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3475    0.7288    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3444   -0.0969    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0586   -0.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7734   -0.0945    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7695    0.7347    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0546    1.1423    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4891   -0.5050    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2000   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9010    0.2098    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0802   -1.2215    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
  2  7  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  5  1  0     0  0
 17 20  1  0     0  0
  4 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 20 22  2  0     0  0
 10 11  2  0     0  0
 20 23  2  0     0  0
M  CHG  2   7   1   9  -1
M  END

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   -1.6833    2.1208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9583   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4917   -0.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6292    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6833    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.4167    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3958    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3958    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1208   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 19  1  0     0  0
 12  5  1  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15 11  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21  3  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
  4 24  1  6     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 18 22  2  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.33724216831843

><pIC50 value against TTDR01224>
6.70553377383841

$$$$

          11280715292D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    4.9625   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8792   -7.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1458   -7.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6000   -6.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -7.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9000   -7.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1708   -6.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9917   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -7.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5417   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7500   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -6.5292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6208   -6.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3792   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -7.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -6.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5292   -6.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4667   -7.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2583   -7.7667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0708   -6.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5542   -6.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3125   -7.7417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4958   -6.1917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6958   -7.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -7.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2750   -7.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0958   -6.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7875   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9792   -6.9292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2375   -6.7042    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0375   -6.2375    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6083   -5.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7750   -6.0667    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  2  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7 14  1  0     0  0
  8  5  1  0     0  0
  9 10  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  9  2  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 11  2  0     0  0
 18 11  2  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  2  1  0     0  0
 22  2  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 14  2  0     0  0
 30 11  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  7  1  0     0  0
 34  7  1  0     0  0
 35 16  1  0     0  0
 36 16  1  0     0  0
 37 16  1  0     0  0
 38 15  1  0     0  0
  9 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.48148606012211

$$$$

          11280714542D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    6.5292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -5.3250    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2417   -3.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0875   -0.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -1.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0750   -1.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5500   -1.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3125   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -2.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9292   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3125   -2.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8500   -0.1667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -6.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3250    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625    0.7083    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8792    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -2.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -2.3542    0.0000 H   0  0  0  0  0  0           0  0  0
    3.0667   -2.3667    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7792   -3.6792    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 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 18  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 10  1  0     0  0
 15 31  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 15  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25 32  1  0     0  0
 26  2  1  0     0  0
 27 12  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 25  2  0     0  0
 31 33  1  0     0  0
 32 37  1  0     0  0
 33 35  1  0     0  0
 14 34  1  6     0  0
 35 25  1  0     0  0
  4 36  1  1     0  0
 37 28  1  0     0  0
 38 21  1  0     0  0
 39 38  1  0     0  0
  7 40  1  1     0  0
 39 41  1  6     0  0
 31 42  1  6     0  0
  9 43  1  6     0  0
  8 44  1  6     0  0
 12 45  1  1     0  0
  5 11  2  0     0  0
 19  8  1  0     0  0
  9 10  1  0     0  0
 17 12  1  0     0  0
 39 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.57186520597121

$$$$

  SciTegic12011113442D

 24 24  0  0  0  0            999 V2000
   13.2882   -8.0766    0.0000 O   0  0
   12.8818   -7.3634    0.0000 S   0  0
   12.4668   -8.0739    0.0000 O   0  0
   12.1671   -6.9539    0.0000 N   0  0
   11.4506   -7.3644    0.0000 C   0  0  1  0  0  0
   11.4506   -8.1895    0.0000 C   0  0  1  0  0  0
   12.1671   -8.6041    0.0000 O   0  0
   10.7342   -8.6041    0.0000 C   0  0  1  0  0  0
   10.7342   -9.4291    0.0000 O   0  0
   10.0177   -8.1895    0.0000 C   0  0  2  0  0  0
    9.3054   -8.6041    0.0000 O   0  0
   10.0177   -7.3644    0.0000 C   0  0  2  0  0  0
   10.7342   -6.9539    0.0000 O   0  0
    9.3054   -6.9539    0.0000 C   0  0
   13.5931   -6.9551    0.0000 N   0  0
   12.1678   -9.4291    0.0000 C   0  0
   12.8832   -9.8390    0.0000 C   0  0
   11.4531   -9.8402    0.0000 O   0  0
   10.0191   -9.8396    0.0000 C   0  0
   10.0191  -10.6647    0.0000 O   0  0
    9.3040   -9.4291    0.0000 C   0  0
    8.5896   -8.1907    0.0000 C   0  0
    7.8793   -8.6065    0.0000 C   0  0
    8.5882   -7.3656    0.0000 O   0  0
 10 12  1  0
 12 13  1  0
 12 14  1  1
  5 13  1  0
  4  2  1  0
  3  2  2  0
  2 15  1  0
  7 16  1  0
  2  1  2  0
 16 17  1  0
  5  4  1  1
 16 18  2  0
  5  6  1  0
  9 19  1  0
  6  7  1  1
 19 20  2  0
  6  8  1  0
 19 21  1  0
  8  9  1  1
 11 22  1  0
  8 10  1  0
 22 23  1  0
 10 11  1  6
 22 24  2  0
M  END

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR01224>
5.02090709936167

$$$$

  CDK    9/16/09,9:54

 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.3750  -23.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605  -22.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461  -23.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605  -21.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316  -22.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171  -23.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026  -22.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882  -23.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026  -21.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895  -22.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316  -21.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -21.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465  -21.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652  -20.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866  -20.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946  -19.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724  -20.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263  -22.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408  -23.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552  -22.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687  -23.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827  -22.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831  -21.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637  -21.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526  -21.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971  -21.4277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083  -21.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133  -22.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802  -20.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
  5 11  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 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  2  0  0  0  0 
  2  4  2  0  0  0  0 
 26 29  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.20065945054642

><pIC50 value against TTDR01224>
5.63096977819085

$$$$

          11280715442D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    0.2792    0.9458    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6083    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333    0.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.8125    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9458    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333    0.0833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2833   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 18  2  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20  8  1  0     0  0
 21 23  1  0     0  0
 22  6  1  0     0  0
 23 22  2  0     0  0
 13 19  1  0     0  0
 21  5  2  0     0  0
  9  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    3.9667   -7.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5500   -7.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5500   -6.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9667   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5542   -7.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9750   -7.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5542   -7.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9792   -8.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -5.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5542   -7.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -7.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1792   -6.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7042   -6.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5500   -7.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8167   -8.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7042   -6.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5500   -8.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8167   -8.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -7.2500    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9667   -6.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5542   -8.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7125   -7.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9792   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8250   -8.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9792   -7.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8167   -7.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0875   -7.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0667   -8.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4667   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -7.7917    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  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10  8  1  0     0  0
 11 13  2  0     0  0
 12  3  1  0     0  0
 13 12  1  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  9  2  0     0  0
 17  9  2  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  4  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27  4  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30  9  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 10  1  0     0  0
 36 11  1  0     0  0
 37 13  1  0     0  0
 38 39  1  0     0  0
 39 37  2  0     0  0
 36 38  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01772876696043

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280714532D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    0.7542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7250   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9417   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7625   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7542   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -2.4042    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  3  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 22  1  0     0  0
 12 23  1  0     0  0
 13 24  1  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16 25  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 13  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
  3  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.6675615400844

$$$$

  Mrv0541 04051115152D          

  6  5  0  0  0  0            999 V2000
   -0.5519   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -1.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -1.0294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.24718356881173

><pIC50 value against TTDR01224>
5.39254497678533

$$$$

          11280714532D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6292   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -6.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.2917    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.7917   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.8542    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 20  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
6.21467016498923

$$$$

  CDK    6/4/10,11:41

 18 21  0  0  0  0  0  0  0  0999 V2000
   13.9134  -22.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123  -23.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219  -24.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6201  -22.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3303  -22.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3305  -23.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -24.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1149  -22.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6013  -23.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6027  -22.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3907  -22.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3869  -23.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1001  -23.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1038  -21.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177  -22.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205  -23.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5262  -21.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0973  -24.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.27083521030723

><pIC50 value against TTDR01224>
5.60906489289662

$$$$

          11280715122D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.6750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2042   -4.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -3.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7625   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -8.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500   -6.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -7.2917    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  1  2  0     0  0
  6  5  1  0     0  0
  7 10  2  0     0  0
  8  4  1  0     0  0
  9 21  1  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  2  1  0     0  0
 17 13  1  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 26  1  0     0  0
 25 10  1  0     0  0
 26 25  2  0     0  0
  6  4  2  0     0  0
 11 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.72124639904717

$$$$

  CDK    9/16/09,10:1

 11 11  0  0  0  0  0  0  0  0999 V2000
    9.8167  -10.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8154  -11.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278  -12.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2465  -11.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2434  -10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258  -10.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552  -10.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711  -10.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   -9.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010  -12.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3877  -11.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  2 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.66154350639539

><pIC50 value against TTDR01224>
5.36251027048749

$$$$

          11280714532D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    1.3917   -0.3875    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.9125   -0.3667    0.0000 N   0  3  0  0  0  0           0  0  0
    2.2167   -0.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5667   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.3500    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.3333   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -1.0917    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  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 12  7  2  0     0  0
M  CHG  2   2   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.35654732351381

><pIC50 value against TTDR01224>
7.35654732351381

$$$$

  SciTegic01161211232D

 30 32  0  0  0  0            999 V2000
   -0.1516  -23.6750    0.0000 C   0  0
   -0.8658  -24.0870    0.0000 C   0  0
   -1.5783  -23.6713    0.0000 S   0  0
   -2.2926  -24.0840    0.0000 C   0  0  2  0  0  0
   -3.0086  -23.6645    0.0000 O   0  0
   -3.7209  -24.0737    0.0000 C   0  0  1  0  0  0
   -3.7249  -24.8990    0.0000 C   0  0  2  0  0  0
   -3.0105  -25.3135    0.0000 C   0  0  1  0  0  0
   -2.2921  -24.9027    0.0000 C   0  0  1  0  0  0
   -1.5783  -25.3164    0.0000 O   0  0
   -4.4409  -25.3090    0.0000 O   0  0
   -3.0131  -26.1385    0.0000 O   0  0
   -4.4339  -23.6586    0.0000 C   0  0
   -4.4310  -22.8336    0.0000 O   0  0
    0.5652  -24.0768    0.0000 N   0  0
    1.1741  -23.5202    0.0000 N   0  0
    0.8329  -22.7690    0.0000 N   0  0
    0.0131  -22.8615    0.0000 C   0  0
    1.2368  -22.0544    0.0000 C   0  0
    2.0629  -22.0495    0.0000 C   0  0
    2.4699  -21.3328    0.0000 C   0  0
    2.0520  -20.6205    0.0000 C   0  0
    1.2227  -20.6294    0.0000 C   0  0
    0.8195  -21.3467    0.0000 C   0  0
    2.4581  -19.9024    0.0000 S   0  0
    3.2830  -19.8950    0.0000 N   0  0
    2.4500  -19.0750    0.0000 O   0  0
    1.7375  -19.4875    0.0000 O   0  0
   -1.1708  -22.9542    0.0000 O   0  0
   -1.9958  -22.9542    0.0000 O   0  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  1  2  0
  8  9  1  0
 19 20  2  0
  9 10  1  6
 20 21  1  0
  2  3  1  0
 21 22  2  0
  7 11  1  6
 22 23  1  0
  1  2  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
  8 12  1  1
 22 25  1  0
  4  3  1  1
 25 26  1  0
  6 13  1  1
 25 27  2  0
  4  5  1  0
 25 28  2  0
 13 14  1  0
  3 29  2  0
  1 15  1  0
  3 30  2  0
M  END

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR01224>
6.99567862621736

$$$$

          11280715072D 1   1.00000     0.00000     0

 48 52  0     0  0            999 V2000
    8.5250    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.7750    0.0000 N   0  3  0  0  0  0           0  0  0
    6.3042   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2792    1.1833    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3542    0.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8125    1.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -4.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2042    0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -4.8667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1750   -5.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9917    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  9  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  2  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 12 10  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16 31  1  0     0  0
 17  3  1  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 11  2  0     0  0
 25 11  2  0     0  0
 26  4  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 15  1  0     0  0
 30 33  1  0     0  0
 31 32  2  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 28  2  0     0  0
 37 28  1  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 35  2  0     0  0
 41 36  1  0     0  0
 42 37  2  0     0  0
 43 38  1  0     0  0
 44 39  2  0     0  0
 45 34  1  0     0  0
 46 43  2  0     0  0
 47 41  2  0     0  0
 48 40  1  0     0  0
  6 12  2  0     0  0
 30 16  2  0     0  0
 15 14  2  0     0  0
 42 47  1  0     0  0
 48 45  2  0     0  0
 44 46  1  0     0  0
M  CHG  2   2   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.22475374025976

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

  SciTegic01181116592D

 35 38  0  0  0  0            999 V2000
   -2.8098  -16.7833    0.0000 C   0  0
   -2.8109  -17.6107    0.0000 C   0  0
   -2.0961  -18.0235    0.0000 C   0  0
   -1.3797  -17.6102    0.0000 C   0  0
   -1.3825  -16.7797    0.0000 C   0  0
   -2.0979  -16.3705    0.0000 C   0  0
   -2.0999  -15.5456    0.0000 N   0  0
   -1.4339  -15.0587    0.0000 C   0  0
   -1.6907  -14.2747    0.0000 C   0  0
   -2.5162  -14.2773    0.0000 C   0  0
   -2.7687  -15.0627    0.0000 C   0  0
   -0.6485  -15.3113    0.0000 C   0  0
   -1.2836  -13.5572    0.0000 C   0  0
   -0.4586  -13.5510    0.0000 N   0  0
   -1.7015  -12.8458    0.0000 O   0  0
   -2.0963  -18.8485    0.0000 S   0  0
   -1.3819  -19.2612    0.0000 N   0  0
   -2.9000  -19.0583    0.0000 O   0  0
   -2.3167  -19.6417    0.0000 O   0  0
   -3.4783  -15.4817    0.0000 C   0  0
   -4.1956  -15.0718    0.0000 C   0  0
   -4.1804  -16.7218    0.0000 C   0  0
   -3.4719  -16.3033    0.0000 C   0  0
   -0.0515  -12.8334    0.0000 C   0  0
    0.7735  -12.8272    0.0000 C   0  0
    1.1806  -12.1097    0.0000 C   0  0
    2.0056  -12.1035    0.0000 N   0  0
    2.4127  -11.3859    0.0000 C   0  0
    2.4234  -12.8149    0.0000 C   0  0
   -4.9024  -16.3139    0.0000 C   0  0
   -4.9073  -15.4903    0.0000 C   0  0
   -5.6217  -15.0845    0.0000 C   0  0
   -6.3319  -15.5011    0.0000 C   0  0
   -6.3230  -16.3278    0.0000 C   0  0
   -5.6080  -16.7299    0.0000 C   0  0
 16 17  1  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 31  1  0
 10 11  2  0
 30 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  9 13  1  0
 27 28  1  0
  7  8  1  0
 27 29  1  0
 13 14  1  0
  1  2  2  0
 30 31  1  0
 13 15  2  0
 31 32  2  0
  3  4  2  0
 32 33  1  0
  3 16  1  0
 33 34  2  0
 34 35  1  0
 35 30  2  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.36957212497498

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.1167   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.6292    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  2  2  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 10  2  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
  8  9  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2518119729938

><pIC50 value against TTDR01224>
7

$$$$

          11280715232D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    4.1125   -1.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8625   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -1.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.7917    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  8  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

          11280715382D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    3.4250    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.1708    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.9875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1750    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
    8.3115   -3.2245    0.0000 C   0  0
    8.3083   -2.4001    0.0000 C   0  0  2  0  0  0
    9.0214   -1.9917    0.0000 C   0  0
    9.0202   -1.1708    0.0000 C   0  0
    8.3065   -0.7574    0.0000 C   0  0
    7.5921   -1.1711    0.0000 C   0  0
    7.5916   -1.9982    0.0000 C   0  0
    9.7351   -2.4048    0.0000 O   0  0
    8.0880   -1.5970    0.0000 C   0  0
    7.2468   -1.8177    0.0000 C   0  0
    7.2884   -1.3805    0.0000 C   0  0
    7.5987   -3.6398    0.0000 S   0  0
    7.1834   -2.9269    0.0000 O   0  0
    6.7737   -3.6430    0.0000 O   0  0
    4.7473   -6.1215    0.0000 S   0  0
    4.3342   -6.8356    0.0000 O   0  0
    5.1592   -6.8363    0.0000 O   0  0
    5.4630   -4.8829    0.0000 C   0  0
    5.4618   -5.7098    0.0000 C   0  0
    6.1762   -6.1224    0.0000 C   0  0
    6.8923   -5.7093    0.0000 C   0  0
    6.8894   -4.8793    0.0000 C   0  0
    6.1744   -4.4702    0.0000 C   0  0
    7.6019   -4.4642    0.0000 N   0  0
    4.0331   -5.7084    0.0000 N   0  0
 12 14  2  0
  2  1  1  6
  2  3  1  0
 16 15  2  0
 15 17  2  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  2  0
  2  9  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 23 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  2  0
 22 24  1  0
 24 12  1  0
 21 22  1  0
 19 20  1  0
 22 23  2  0
 13 12  2  0
 15 25  1  0
 12  1  1  0
M  END

><pIC50 value against TTDS00306>
5.91829272990265

><pIC50 value against TTDR01224>
5.90622821850127

$$$$

          11280715112D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.8375    0.2208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4792   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6542   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10 18  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  9  2  0     0  0
 17  4  1  0     0  0
 18 17  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 10 11  2  0     0  0
 22  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
   10.9779    2.5910    0.0000 S   0  0
   11.6927    3.0045    0.0000 O   0  0
   10.9771    3.4168    0.0000 O   0  0
    4.7965    3.3024    0.0000 C   0  0
    4.3794    2.5914    0.0000 C   0  0
    4.7865    1.8767    0.0000 C   0  0
    5.6107    1.8719    0.0000 C   0  0
    6.0260    2.5877    0.0000 C   0  0
    5.6165    3.2994    0.0000 C   0  0
    6.8533    2.5911    0.0000 C   0  0
    7.6791    2.5908    0.0000 C   0  0
    8.5049    2.5904    0.0000 C   0  0
    8.9130    1.8755    0.0000 C   0  0
    9.7380    1.8748    0.0000 C   0  0
   10.1521    2.5903    0.0000 C   0  0
    9.7351    3.3080    0.0000 C   0  0
    8.9114    3.3052    0.0000 C   0  0
   11.3914    1.8762    0.0000 N   0  0
    3.5536    2.5966    0.0000 C   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 15  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  5 19  1  0
M  END

><pIC50 value against TTDS00306>
5.28232949699774

><pIC50 value against TTDR01224>
5.25258819211358

$$$$

          11280714542D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
    9.9250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -3.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5292   -1.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4542   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0083   -2.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5167   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7708   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3750   -2.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7542   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7667   -0.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5500   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0083   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -0.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1292    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -3.6375    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7708   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0583   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.2000    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.7708   -4.5042    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 29  1  1     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17  7  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 11  2  0     0  0
 21  2  2  0     0  0
 22  2  2  0     0  0
 23 39  1  0     0  0
 24  2  1  0     0  0
 25 19  1  0     0  0
 26 15  1  0     0  0
 27 14  2  0     0  0
 28 23  2  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
 31 20  1  0     0  0
 10 32  1  6     0  0
 33 23  1  0     0  0
  3 34  1  1     0  0
 35 17  1  0     0  0
 36 35  1  0     0  0
  7 37  1  1     0  0
 38 27  1  0     0  0
 39 43  1  0     0  0
 36 40  1  6     0  0
 41 31  1  0     0  0
 29 42  1  6     0  0
 43 44  1  0     0  0
 44 41  1  0     0  0
  6 45  1  6     0  0
 15 46  1  1     0  0
  5 47  1  6     0  0
 11 14  1  0     0  0
 31 38  2  0     0  0
 16  6  1  0     0  0
  5  9  1  0     0  0
 25 15  1  0     0  0
 26 36  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.38721614328026

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

          11280715542D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    2.7081  -26.1902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4245  -25.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4216  -24.9463    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7063  -24.5372    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1346  -24.5311    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1396  -26.1882    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7208  -26.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8713  -26.5693    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5589  -25.4777    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9896  -25.7762    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -24.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2758  -24.5472    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2759  -26.1899    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5607  -25.7786    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2773  -27.0149    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4694  -24.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3379  -24.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7492  -25.5064    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1960  -26.1184    0.0000 C   0  0  0  0  0  0           0  0  0
  6  9  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 10  1  1  0     0  0
 10 13  1  0     0  0
  2  6  1  0     0  0
 13 14  1  0     0  0
  2  3  1  0     0  0
 13 15  2  0     0  0
 14 16  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.70774392864352

><pIC50 value against TTDR01224>
5.58502665202918

$$$$

          11280714582D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    4.0917   -2.5125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0917   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6667   -7.0625    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  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11 17  1  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14  9  2  0     0  0
 15  6  2  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19  9  1  0     0  0
 13  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR01224>
6.68824613894425

$$$$

  SciTegic01161211222D

 31 33  0  0  0  0            999 V2000
    2.4809  -25.3768    0.0000 C   0  0
    2.4797  -26.2038    0.0000 C   0  0
    3.1943  -26.6165    0.0000 C   0  0
    3.9104  -26.2034    0.0000 C   0  0
    3.1925  -24.9642    0.0000 C   0  0
    3.9129  -25.3719    0.0000 C   0  0
    4.6222  -24.9542    0.0000 C   0  0
    4.6174  -24.1271    0.0000 C   0  0
    3.8970  -23.7193    0.0000 C   0  0
    3.1814  -24.1387    0.0000 O   0  0
    5.3394  -25.3614    0.0000 O   0  0
    5.3286  -23.7096    0.0000 C   0  0
    6.0457  -24.1168    0.0000 N   0  0
    6.7569  -23.6993    0.0000 C   0  0
    7.4721  -24.1103    0.0000 C   0  0
    8.1828  -23.6934    0.0000 C   0  0
    8.1773  -22.8680    0.0000 C   0  0
    7.4552  -22.4610    0.0000 C   0  0
    6.7474  -22.8801    0.0000 C   0  0
    8.8879  -22.4496    0.0000 S   0  0
    9.6056  -22.8558    0.0000 N   0  0
    8.1674  -22.0365    0.0000 O   0  0
    9.4668  -21.8616    0.0000 O   0  0
    6.0286  -22.4758    0.0000 S   0  0
    5.3192  -22.8963    0.0000 N   0  0
    6.6097  -21.8866    0.0000 O   0  0
    5.4394  -21.8866    0.0000 O   0  0
    8.8997  -24.1010    0.0000 C   0  0
    8.9052  -24.9256    0.0000 F   0  0
    9.6111  -23.6838    0.0000 F   0  0
    8.3205  -24.6880    0.0000 F   0  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
  7 11  2  0
 19 24  1  0
 24 25  1  0
  8 12  1  0
 24 26  2  0
  2  3  2  0
 24 27  2  0
 12 13  2  0
 16 28  1  0
  1  2  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  3  4  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00306>
6.99139982823808

><pIC50 value against TTDR01224>
7.0268721464003

$$$$

          11280714532D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.5875    0.4833    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0667    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.7833    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6875   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0750   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1625   -0.6917    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  2  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7 20  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10 15  1  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 19  1  0     0  0
 14 18  1  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
5.89962945488244

$$$$

          05140812122D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
   12.8049   -9.7776    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8037  -10.6048    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5185  -11.0177    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2348  -10.6043    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2319   -9.7740    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5167   -9.3649    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9498  -11.0157    0.0000 S   0  0  3  0  0  0           0  0  0
   15.6601  -11.4274    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3623  -10.3014    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5407  -11.7320    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5142   -8.5401    0.0000 S   0  0  3  0  0  0           0  0  0
   13.5062   -7.7113    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3391   -8.5349    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6893   -8.5492    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5183  -11.8426    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.0890  -11.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.0904   -9.3653    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3762   -9.7780    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6617   -9.3656    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3764  -10.6028    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9474   -9.7783    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2278  -10.1859    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3570  -10.4943    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5399   -9.0611    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5154   -9.7635    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7961  -10.1704    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7888  -10.9984    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5067  -11.4178    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2230  -11.0085    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0716  -11.4058    0.0000 C   0  0  0  0  0  0           0  0  0
  3 15  1  0     0  0
  3  4  2  0     0  0
  2 16  1  0     0  0
  7  8  1  0     0  0
  1 17  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
  7 10  2  0     0  0
 19 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  5  6  2  0     0  0
 21 24  2  0     0  0
 11 12  1  0     0  0
 22 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 11 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 11 14  2  0     0  0
 28 29  2  0     0  0
 29 22  1  0     0  0
  4  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
8.09691001300806

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    8.5125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2667   -0.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3417   -1.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8000   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3542    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9375   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -1.2250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0167   -4.1042    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  2  0     0  0
 11 12  1  0     0  0
 12 21  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 20  2  0     0  0
 22 18  2  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
  8  5  2  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

          11280715462D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    0.0792   -2.7875    0.0000 B   0  0  0  0  0  0           0  0  0
    3.8000   -2.0667    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4333   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3750   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2083   -2.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9042   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -3.8292    0.0000 C   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  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 16  2  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  5  1  0     0  0
  6  5  1  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
7.0268721464003

$$$$

  CDK    6/4/10,11:41

 17 20  0  0  0  0  0  0  0  0999 V2000
   -5.3039  -17.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051  -18.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954  -18.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972  -17.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872  -17.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869  -18.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022  -18.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027  -17.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162  -18.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148  -16.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269  -17.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308  -17.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174  -18.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138  -16.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999  -17.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972  -17.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136  -15.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 14 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.18842499412941

><pIC50 value against TTDR01224>
5.66938333270556

$$$$

  Mrv0541 04051115152D          

 10 10  0  0  0  0            999 V2000
   -0.1782   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032    0.9075    0.0000 N   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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  9  7  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.36653154442041

><pIC50 value against TTDR01224>
5.69897000433602

$$$$

          11280715332D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
    1.2375    0.9083    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2375    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4125    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0625   -0.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8250    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  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  9  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.24412514432751

><pIC50 value against TTDR01224>
5.33535802444388

$$$$

  SciTegic01161211242D

 15 16  0  0  0  0            999 V2000
    1.5603   -6.4674    0.0000 C   0  0
    1.5591   -7.2944    0.0000 C   0  0
    2.2735   -7.7069    0.0000 C   0  0
    2.2717   -6.0548    0.0000 C   0  0
    2.9867   -6.4638    0.0000 C   0  0
    2.9875   -7.2902    0.0000 C   0  0
    3.7024   -7.7009    0.0000 O   0  0
    4.4171   -7.2864    0.0000 C   0  0
    4.4123   -6.4568    0.0000 C   0  0
    3.6968   -6.0498    0.0000 C   0  0
    5.1328   -7.6958    0.0000 O   0  0
    5.1252   -6.0397    0.0000 C   0  0
    5.8418   -6.4476    0.0000 O   0  0
    5.1202   -5.2152    0.0000 O   0  0
    0.8461   -6.0553    0.0000 C   0  0
  1  2  2  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
 12 13  1  0
 12 14  2  0
  9 12  1  0
  6  7  1  0
  1 15  1  0
M  END

><pIC50 value against TTDS00306>
5.04095860767891

><pIC50 value against TTDR01224>
5.16749108729376

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.0292  -17.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -17.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2167  -16.5000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0292  -18.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3417  -17.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6417  -17.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708  -16.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167  -17.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417  -18.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917  -16.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792  -16.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667  -17.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792  -16.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042  -17.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    1.5917  -17.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792  -17.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917  -16.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583  -16.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708  -17.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667  -16.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583  -17.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542  -18.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792  -18.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042  -17.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458  -17.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12 17  1  0     0  0
 13  7  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18  5  2  0     0  0
 19  5  2  0     0  0
 20  5  2  0     0  0
 21 13  1  0     0  0
 22  2  1  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25 12  2  0     0  0
 26 23  2  0     0  0
 27 10  2  0     0  0
 28 27  1  0     0  0
 29  8  1  0     0  0
 30  9  1  0     0  0
 31 26  1  0     0  0
 10  7  1  0     0  0
 28 21  2  0     0  0
 24 26  1  0     0  0
M  CHG  2   3   1  16  -1
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  SciTegic01161211252D

 37 38  0  0  0  0            999 V2000
   15.4715    3.0908    0.0000 C   0  0
   15.4703    3.9182    0.0000 C   0  0
   16.1851    4.3356    0.0000 C   0  0
   16.9016    3.9177    0.0000 C   0  0
   16.8987    3.0872    0.0000 C   0  0
   16.1833    2.6781    0.0000 C   0  0
   14.7569    2.6785    0.0000 C   0  0
   17.6167    4.3292    0.0000 S   0  0
   18.3305    3.9155    0.0000 N   0  0
   17.1979    5.0424    0.0000 O   0  0
   18.0229    5.0424    0.0000 O   0  0
   14.0425    3.0912    0.0000 C   0  0
   13.3280    2.6789    0.0000 N   0  0
   12.6134    3.0912    0.0000 S   0  0
   11.8990    2.6785    0.0000 C   0  0  2  0  0  0
   11.1830    3.0980    0.0000 O   0  0
   10.4708    2.6888    0.0000 C   0  0  1  0  0  0
   10.4667    1.8635    0.0000 C   0  0  1  0  0  0
   11.1811    1.4490    0.0000 C   0  0  1  0  0  0
   11.8996    1.8598    0.0000 C   0  0  1  0  0  0
   12.6134    1.4461    0.0000 O   0  0
    9.7508    1.4535    0.0000 O   0  0
   11.1785    0.6240    0.0000 O   0  0
    9.7578    3.1039    0.0000 C   0  0
    9.7607    3.9289    0.0000 O   0  0
    9.0477    4.3478    0.0000 C   0  0
    9.0506    5.1728    0.0000 C   0  0
    8.3318    3.9339    0.0000 O   0  0
    9.0378    1.8686    0.0000 C   0  0
    8.3219    1.4586    0.0000 C   0  0
    9.0407    2.6935    0.0000 O   0  0
   10.4627    0.2137    0.0000 C   0  0
   10.4601   -0.6113    0.0000 C   0  0
    9.7496    0.6285    0.0000 O   0  0
   12.6119    0.6211    0.0000 C   0  0
   13.3257    0.2073    0.0000 C   0  0
   11.8968    0.2098    0.0000 O   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
M  END

><pIC50 value against TTDS00306>
7.87614835903291

><pIC50 value against TTDR01224>
5.38721614328026

$$$$

          11280715492D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    5.6176    0.3390    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6163   -0.4880    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3287   -0.9006    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0474   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0442    0.3429    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3268    0.7513    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3228    1.5757    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0348    1.9912    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7440    2.4089    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4517    1.2800    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6190    2.7029    0.0000 O   0  0  0  0  0  0           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
  7  8  1  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
  2  3  1  0     0  0
  8 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.19044028536473

><pIC50 value against TTDR01224>
5.90308998699194

$$$$

          01220811382D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   15.1676   -5.8308    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8088   -5.1472    0.0000 C   0  0  3  0  0  0           0  0  0
   15.9720   -5.6058    0.0000 C   0  0  3  0  0  0           0  0  0
   16.5202   -5.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7247   -5.9086    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2680   -5.2243    0.0000 C   0  0  3  0  0  0           0  0  0
   15.9652   -4.7575    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5259   -4.0954    0.0000 C   0  0  3  0  0  0           0  0  0
   15.8043   -4.3518    0.0000 C   0  0  3  0  0  0           0  0  0
   17.2738   -4.4054    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8777   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8766   -2.5023    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5914   -2.9152    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3078   -2.5019    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3050   -1.6713    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5896   -1.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0179   -1.2561    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7339   -1.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1618   -2.9143    0.0000 S   0  0  3  0  0  0           0  0  0
   13.4417   -3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5706   -3.6309    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7547   -2.1967    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3955   -3.6352    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1543   -4.3432    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3294   -4.3389    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9131   -5.0512    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9206   -3.6223    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0881   -5.0469    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
 13 14  2  0     0  0
  3  5  1  0     0  0
 14 15  1  0     0  0
  4  6  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  5  6  1  0     0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  3  7  1  0     0  0
 12 19  1  0     0  0
  2  9  1  0     0  0
 19 20  2  0     0  0
  6 10  1  0     0  0
 19 21  1  0     0  0
 10  8  1  0     0  0
 19 22  2  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
 23  9  1  0     0  0
 21 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  1  3  1  0     0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01772876696043

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   11.7917   -1.9375    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0083   -2.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2750   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7167   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3208   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3042   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5250   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4667   -1.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7750   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0250   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -0.1167    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.0042   -0.7250    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1417   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 32  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 44  1  0     0  0
 24 31  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31  8  1  0     0  0
 32 23  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 24  1  0     0  0
 36 23  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 19  1  0     0  0
 40 20  1  0     0  0
 41 48  1  0     0  0
 42 45  1  0     0  0
 43 24  1  0     0  0
 44 46  1  0     0  0
 45 43  1  0     0  0
 46 41  1  0     0  0
 47 42  1  0     0  0
 48 47  1  0     0  0
 12 14  2  0     0  0
  6  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.07058107428571

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    6.7667   -6.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8417   -2.3750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5417   -3.6875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8292   -3.2500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3042   -3.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0667   -3.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5417   -4.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0667   -4.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6042   -1.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -6.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -6.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -7.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -1.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5625   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -4.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5417   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.1250    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8292   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5417   -5.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 23  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 26  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 27  1  0     0  0
 24 14  1  0     0  0
 25 14  2  0     0  0
 26 37  1  0     0  0
 27 29  1  0     0  0
  8 28  1  1     0  0
 29 19  1  0     0  0
  2 30  1  1     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
  3 33  1  1     0  0
 34 24  2  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
 37 39  1  0     0  0
 32 38  1  6     0  0
 39 36  1  0     0  0
 23 40  1  6     0  0
  5 41  1  6     0  0
  4 42  1  6     0  0
  7 43  1  1     0  0
 34 36  1  0     0  0
  4 13  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
 21 32  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
6.53017798402184

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.7417   -0.5167    0.0000 B   0  0  0  0  0  0           0  0  0
    9.0500   -1.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2292    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5125   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5458   -0.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0750   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4875    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8000   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -1.9417    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  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9 21  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 18  1  0     0  0
 13  2  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 24  2  0     0  0
 23 24  1  0     0  0
 24 30  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28  5  1  0     0  0
 29 19  1  0     0  0
 30 29  1  0     0  0
  6  5  1  0     0  0
 17 12  2  0     0  0
 20  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

          11280714492D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    8.3042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0917   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0542   -0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -0.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5792   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8417   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8792   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500    0.5958    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  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18  7  1  0     0  0
  2  7  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    5.1917   -3.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7750   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7667   -3.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1792   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -3.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7667   -2.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1750   -2.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0250   -2.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7542   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0625   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4250   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0167   -2.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7542   -2.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9500   -4.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2042   -3.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0125   -2.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9417   -3.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7500   -2.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0042   -2.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2000   -3.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9375   -3.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7417   -2.3167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1917   -3.0750    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0125   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2917   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2542   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0375   -3.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -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  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12 15  2  0     0  0
 13  6  2  0     0  0
 14  6  2  0     0  0
 15 30  1  0     0  0
 16  9  2  0     0  0
 17  9  2  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30 11  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 10  1  0     0  0
 35 10  1  0     0  0
 36 10  1  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 30  2  0     0  0
 37 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.17392519729917

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.0167    2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917    2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167    3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.5667    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  1  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9 16  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13 10  2  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 13 15  1  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
6.36653154442041

$$$$

          11280714532D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.3250   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -3.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8042   -3.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.3500    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  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 19  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 20  1  0     0  0
 17 18  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6417   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -1.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -4.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8708   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7167   -2.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7625   -4.0042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1708   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -0.8417    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  5  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

          11280714532D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    4.0875   -5.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6042   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2625   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -7.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -6.2500    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  2  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 20  1  0     0  0
  8 14  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15 18  2  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90308998699194

><pIC50 value against TTDR01224>
5.44369749923271

$$$$

          11280715422D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   -0.1083    1.6583    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1083   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6125   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 12  2  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 11  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
  6 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90657831483776

><pIC50 value against TTDR01224>
5.53017798402184

$$$$

  SciTegic07061118172D

 13 12  0  0  0  0            999 V2000
    7.5944   -6.2875    0.0000 C   0  0
    7.5932   -7.1148    0.0000 C   0  0
    8.3081   -7.5277    0.0000 C   0  0
    9.0245   -7.1144    0.0000 C   0  0
    9.0216   -6.2838    0.0000 C   0  0
    8.3063   -5.8747    0.0000 C   0  0
    8.3038   -5.0497    0.0000 C   0  0
    9.0170   -4.6351    0.0000 O   0  5
    7.5881   -4.6393    0.0000 O   0  0
    8.3000   -8.3500    0.0000 N   0  3
    9.0081   -8.7681    0.0000 O   0  0
    7.5838   -8.7542    0.0000 O   0  5
    9.8667   -4.9333    0.0000 Na  0  3
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
 10 11  2  0
 10 12  1  0
  5  6  2  0
M  CHG  4   8  -1  10   1  12  -1  13   1
M  END

><pIC50 value against TTDS00306>
5.06752623532285

><pIC50 value against TTDR01224>
5.05551732784983

$$$$

  SciTegic01061111512D

 35 38  0  0  0  0            999 V2000
   -4.6634    3.5865    0.0000 N   0  0
   -5.3713    3.1369    0.0000 C   0  0
   -5.3358    2.3248    0.0000 N   0  0
   -4.5911    1.9375    0.0000 C   0  0
   -3.9091    2.3745    0.0000 C   0  0
   -3.1793    1.9871    0.0000 N   0  0
   -2.4752    2.4370    0.0000 C   0  0
   -2.5111    3.2486    0.0000 C   0  0
   -3.2367    3.6361    0.0000 N   0  0
   -3.9378    3.1990    0.0000 C   0  0
   -1.7608    2.0245    0.0000 C   0  0
    1.8135    0.7902    0.0000 C   0  0
    1.0990    1.2027    0.0000 C   0  0
    1.0997    2.0289    0.0000 C   0  0
    0.3853    2.4414    0.0000 C   0  0
   -0.3318    2.0245    0.0000 C   0  0
   -0.3306    1.2015    0.0000 C   0  0
    0.3839    0.7890    0.0000 C   0  0
    2.5280    1.2027    0.0000 O   0  0
    2.5280   -0.4473    0.0000 C   0  0
    2.5280   -1.2723    0.0000 C   0  0
    3.2424   -1.6848    0.0000 C   0  0
    3.2428   -2.5110    0.0000 C   0  0
    3.9578   -2.9226    0.0000 C   0  0
    4.6735   -2.5061    0.0000 C   0  0
    4.6700   -1.6854    0.0000 C   0  0
    3.9550   -1.2738    0.0000 C   0  0
    5.3879   -2.9186    0.0000 S   0  0
    4.9754   -3.6331    0.0000 O   0  0
    5.8004   -2.2042    0.0000 O   0  0
   -1.0463    2.4370    0.0000 N   0  0
    1.8135   -0.0348    0.0000 N   0  0
    6.1024   -3.3311    0.0000 N   0  0
   -4.5911    1.1130    0.0000 N   0  0
   -6.0858    3.5494    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  7 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 12 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 28 29  2  0
 28 30  2  0
 25 28  1  0
 11 31  1  0
 16 31  1  0
 12 32  1  0
 20 32  1  0
 28 33  1  0
  4 34  1  0
  2 35  1  0
M  END

><pIC50 value against TTDS00306>
6.03621217265444

><pIC50 value against TTDR01224>
5.44855000202713

$$$$

  SciTegic01161211262D

 30 32  0  0  0  0            999 V2000
    0.9348   -9.5240    0.0000 C   0  0
    1.3498  -10.2383    0.0000 C   0  0
    2.1740  -10.2351    0.0000 C   0  0
    2.5842   -9.5183    0.0000 C   0  0
    2.1642   -8.8033    0.0000 C   0  0
    1.3414   -8.8100    0.0000 C   0  0
    3.4092   -9.5137    0.0000 S   0  0
    3.8258  -10.2258    0.0000 N   0  0
    4.1231   -9.0953    0.0000 O   0  0
    3.4110   -8.6822    0.0000 O   0  0
   -2.5099  -11.8791    0.0000 N   0  0
   -1.7932  -12.2809    0.0000 N   0  0
   -1.1842  -11.7243    0.0000 N   0  0
   -1.5254  -10.9731    0.0000 C   0  0
   -2.3452  -11.0656    0.0000 C   0  0
   -3.2218  -12.2881    0.0000 C   0  0  2  0  0  0
   -3.9378  -11.8687    0.0000 O   0  0
   -4.6500  -12.2778    0.0000 C   0  0  1  0  0  0
   -4.6541  -13.1032    0.0000 C   0  0  2  0  0  0
   -3.9397  -13.5177    0.0000 C   0  0  1  0  0  0
   -3.2212  -13.1069    0.0000 C   0  0  1  0  0  0
   -2.5075  -13.5206    0.0000 O   0  0
   -5.3700  -13.5131    0.0000 O   0  0
   -3.9423  -14.3427    0.0000 O   0  0
   -5.3631  -11.8628    0.0000 C   0  0
   -5.3601  -11.0378    0.0000 O   0  0
   -1.1208  -10.2542    0.0000 C   0  0
   -0.2959  -10.2451    0.0000 N   0  0
    0.1087   -9.5261    0.0000 C   0  0
   -0.3116   -8.8162    0.0000 O   0  0
 15 11  1  0
  3  4  2  0
 16 11  1  1
 16 17  1  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  6
 11 12  1  0
 19 23  1  6
  5  6  2  0
 20 24  1  1
  6  1  1  0
 18 25  1  1
  1  2  2  0
 25 26  1  0
  4  7  1  0
 14 27  1  0
 12 13  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29  1  1  0
 14 15  2  0
 29 30  2  0
M  END

><pIC50 value against TTDS00306>
8.08618614761628

><pIC50 value against TTDR01224>
5.69897000433602

$$$$

  Mrv0541 04051115152D          

 18 19  0  0  0  0            999 V2000
   -0.9559    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.2811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -0.6936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    0.9564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    1.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  2  1  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 14 11  2  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 18 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.42712839779952

$$$$

          11280714532D 1   1.00000     0.00000     0

 28 28  0     0  0            999 V2000
    0.9417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.2042    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0458   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3750   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.9667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0375   -4.6125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  4  2  0     0  0
 13  4  2  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 26  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 25  1  0     0  0
 24 28  1  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.61978875828839

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    2.6375   -3.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2000   -1.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0250   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2250   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2208   -2.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2250   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
  8 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

  SciTegic01161211242D

 29 30  0  0  0  0            999 V2000
   -3.1714   -6.9112    0.0000 C   0  0  1  0  0  0
   -3.1714   -7.7407    0.0000 C   0  0
   -2.4570   -8.1532    0.0000 C   0  0  1  0  0  0
   -2.4570   -6.4942    0.0000 S   0  0
   -1.7380   -6.9112    0.0000 C   0  0
   -1.7381   -7.7417    0.0000 C   0  0
   -0.9481   -7.9984    0.0000 C   0  0
   -0.4599   -7.3265    0.0000 C   0  0
   -0.9481   -6.6546    0.0000 S   0  0
   -2.4585   -8.9781    0.0000 N   0  0
   -3.8869   -6.5004    0.0000 C   0  0
    0.3651   -7.3265    0.0000 S   0  0
    0.7775   -8.0410    0.0000 N   0  0
    1.0724   -6.9066    0.0000 O   0  0
   -0.0550   -6.6087    0.0000 O   0  0
   -2.8782   -5.7792    0.0000 O   0  0
   -2.0532   -5.7792    0.0000 O   0  0
   -1.7449   -9.3919    0.0000 C   0  0
   -1.7466  -10.2169    0.0000 C   0  0
   -3.1738   -9.3893    0.0000 C   0  0
   -3.1754  -10.2142    0.0000 O   0  0
   -3.8875   -8.9754    0.0000 O   0  0
   -3.8905  -10.6253    0.0000 C   0  0
   -3.8922  -11.4502    0.0000 C   0  0
   -4.6074  -11.8614    0.0000 C   0  0
   -4.6089  -12.6863    0.0000 O   0  0
   -5.3242  -13.0973    0.0000 N   0  3
   -5.3295  -13.9191    0.0000 O   0  0
   -6.0416  -12.6803    0.0000 O   0  5
 12 14  2  0
  2  3  1  0
 12 15  2  0
  3  6  1  0
  4 16  2  0
  6  7  1  0
  4 17  2  0
  7  8  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 10 20  1  0
  5  4  1  0
 20 21  1  0
  3 10  1  1
 20 22  2  0
  5  6  2  0
 21 23  1  0
  1 11  1  6
 23 24  1  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
  1  4  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.38721614328026

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    4.5417   -1.6042    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.6083   -1.5792    0.0000 B   0  0  0  0  0  0           0  0  0
    8.0667   -2.9625    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7333   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3458   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5458   -0.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9667   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1625   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4875   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -2.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7792   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 17  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 26  2  0     0  0
 12 25  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17 28  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  3  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 30  1  0     0  0
 25 31  2  0     0  0
 26 35  1  0     0  0
 27 32  2  0     0  0
 28 34  1  0     0  0
 29 18  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 21  1  0     0  0
 34 22  2  0     0  0
 35 29  2  0     0  0
 36  7  1  0     0  0
 37  6  1  0     0  0
 38  7  1  0     0  0
 39  6  1  0     0  0
 28 33  2  0     0  0
 24 12  2  0     0  0
 11 27  1  0     0  0
  7  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.20065945054642

><pIC50 value against TTDR01224>
7.30980391997149

$$$$

          01220811382D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.2069    3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2057    2.2018    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9206    1.7890    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6370    2.2023    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6341    3.0328    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9188    3.4420    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3471    3.4480    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0631    3.0382    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4909    1.7899    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7708    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8997    1.0733    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0839    2.5075    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7247    1.0690    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1335    0.3524    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4835    0.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6585    0.3653    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2423   -0.3470    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2497    1.0819    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4173   -0.3427    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9585    0.3481    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3643   -0.3692    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1885   -0.3739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6056    0.3390    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1924    1.0580    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3695    1.0591    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 11 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01772876696043

><pIC50 value against TTDR01224>
6.05551732784983

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 I   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR01224>
8.76955107862173

$$$$

          11280714532D 1   1.00000     0.00000     0

 41 41  0     0  0            999 V2000
    1.9750   -2.4000    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8792   -4.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3875   -3.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2292   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -4.8125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.5000   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7000   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 27  1  0     0  0
 16 28  1  0     0  0
 17 29  1  0     0  0
 18  2  1  0     0  0
 19  1  1  0     0  0
 20 23  1  0     0  0
 21 36  1  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 15  2  0     0  0
 25 17  2  0     0  0
 26 16  2  0     0  0
 27 21  1  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30  7  1  0     0  0
 31 17  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 39  1  0     0  0
 35 40  1  0     0  0
 36 38  1  0     0  0
 37 20  1  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 40 41  1  0     0  0
 41 34  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.03151705144607

$$$$

          08180812472D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -4.5708   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5708   -9.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8588   -9.4708    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1468   -9.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1468   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8588   -7.8208    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7417   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -8.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2875   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8588  -10.2958    0.0000 O   0  4  0  0  0  0           0  0  0
   -3.8588   -6.9958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1443   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1443   -5.7583    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4299   -6.9958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7154   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0020   -6.9999    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2880   -6.5881    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2876   -5.7622    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0071   -5.3498    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7181   -5.7640    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0100   -4.5248    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0167   -3.6958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1850   -4.5201    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8349   -4.5337    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 13 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  3  4  1  0     0  0
 20 22  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 22 24  2  0     0  0
  6 12  1  0     0  0
 22 25  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
6.78251605578609

><pIC50 value against TTDR01224>
5.68402965454308

$$$$

          11280715302D 1   1.00000     0.00000     0

 44 44  0     0  0            999 V2000
    5.8292   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5625   -8.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -7.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8917   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6250   -9.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9542   -9.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917  -10.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0250  -10.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -6.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9542   -4.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4667   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542  -11.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9542   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -6.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4250   -7.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2000   -7.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9625   -8.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1292   -8.1875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4917   -8.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1792   -8.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0292   -9.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3042   -9.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5542   -9.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3917  -10.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917  -10.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3042  -10.4000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8542   -6.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250  -10.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3667  -11.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0167  -12.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5167  -11.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417  -11.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9167   -4.8667    0.0000 Cl  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  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 13  2  0     0  0
 12 17  1  0     0  0
 13 15  1  0     0  0
 14  8  1  0     0  0
 15  3  1  0     0  0
 16 11  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  1  1  0     0  0
 26  1  1  0     0  0
 27  2  1  0     0  0
 28  2  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31  5  1  0     0  0
 32  5  1  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35  7  1  0     0  0
 36  7  1  0     0  0
 37  9  1  0     0  0
 38 10  1  0     0  0
 39  8  1  0     0  0
 40  8  1  0     0  0
 41 14  1  0     0  0
 42 14  1  0     0  0
 43 14  1  0     0  0
 44 17  1  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
6.05060999335509

$$$$

  SciTegic01161211252D

 39 40  0  0  0  0            999 V2000
   24.4423  -10.5508    0.0000 C   0  0
   24.4411   -9.7234    0.0000 C   0  0
   25.1560   -9.3106    0.0000 C   0  0
   25.8724   -9.7239    0.0000 C   0  0
   25.8695  -10.5545    0.0000 C   0  0
   25.1542  -10.9636    0.0000 C   0  0
   23.7277  -10.9631    0.0000 C   0  0
   26.5875   -9.3125    0.0000 S   0  0
   27.3013   -9.7262    0.0000 N   0  0
   26.1687   -8.6008    0.0000 O   0  0
   26.9937   -8.6008    0.0000 O   0  0
   23.0134  -10.5505    0.0000 C   0  0
   22.2988  -10.9628    0.0000 N   0  0
   21.5842  -10.5505    0.0000 S   0  0
   20.8699  -10.9631    0.0000 C   0  0  2  0  0  0
   20.1539  -10.5437    0.0000 O   0  0
   19.4416  -10.9528    0.0000 C   0  0  1  0  0  0
   19.4376  -11.7782    0.0000 C   0  0  1  0  0  0
   20.1520  -12.1927    0.0000 C   0  0  1  0  0  0
   20.8704  -11.7819    0.0000 C   0  0  1  0  0  0
   21.5842  -12.1956    0.0000 O   0  0
   18.7216  -12.1881    0.0000 O   0  0
   20.1494  -13.0177    0.0000 O   0  0
   18.7286  -10.5378    0.0000 C   0  0
   18.7315   -9.7128    0.0000 O   0  0
   18.0185   -9.2978    0.0000 C   0  0
   18.0215   -8.4728    0.0000 C   0  0
   17.3026   -9.7077    0.0000 O   0  0
   18.0086  -11.7731    0.0000 C   0  0
   17.2927  -12.1831    0.0000 C   0  0
   18.0115  -10.9481    0.0000 O   0  0
   19.4336  -13.4279    0.0000 C   0  0
   19.4310  -14.2529    0.0000 C   0  0
   18.7204  -13.0132    0.0000 O   0  0
   21.5828  -13.0206    0.0000 C   0  0
   22.2965  -13.4344    0.0000 C   0  0
   20.8676  -13.4319    0.0000 O   0  0
   21.9917   -9.8333    0.0000 O   0  0
   21.1667   -9.8333    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
 15 20  1  0
 14 38  2  0
 16 17  1  0
 14 39  2  0
M  END

><pIC50 value against TTDS00306>
7.13194363817696

><pIC50 value against TTDR01224>
5.3269790928711

$$$$

          11280715142D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.5792    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    8.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9875    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    3.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750    7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917    7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    8.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417    8.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667    9.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7625    4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667    7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    3.9833    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8125    2.5458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9875    1.1208    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5125    2.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3250    1.1333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4167    6.2375    0.0000 F   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  6  2  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 19  2  0     0  0
 11  8  1  0     0  0
 12 14  2  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19 20  1  0     0  0
 20 13  2  0     0  0
 21  4  1  0     0  0
 22  3  1  0     0  0
 23  5  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
 26 14  1  0     0  0
  5  7  1  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

  SciTegic01161211252D

 13 13  0  0  0  0            999 V2000
   13.8597   -1.7331    0.0000 C   0  0
   13.8585   -2.5604    0.0000 N   0  0
   14.5733   -2.9732    0.0000 C   0  0
   15.2897   -2.5599    0.0000 C   0  0
   15.2868   -1.7295    0.0000 C   0  0
   14.5715   -1.3204    0.0000 C   0  0
   15.9996   -1.3144    0.0000 O   0  0
   16.0047   -2.9713    0.0000 S   0  0
   16.7184   -2.5576    0.0000 N   0  0
   15.5860   -3.6829    0.0000 O   0  0
   16.4109   -3.6829    0.0000 O   0  0
   16.7155   -1.7241    0.0000 C   0  0
   17.4285   -1.3090    0.0000 C   0  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
M  END

><pIC50 value against TTDS00306>
7.11520463605102

><pIC50 value against TTDR01224>
5.21467016498923

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
   11.1292   -0.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1500   -0.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1500   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -0.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9292   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3125   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9375    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.1208    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.9792    0.0000 I   0  0  0  0  0  0           0  0  0
    4.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8917   -2.5375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0042   -3.8167    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11 29  1  1     0  0
 12  1  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  8  1  0     0  0
 26 12  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
  7 31  1  6     0  0
 10 32  1  6     0  0
 33 21  1  0     0  0
 34 18  1  0     0  0
  2 35  1  1     0  0
 36 19  1  0     0  0
 37 36  1  0     0  0
  4 38  1  1     0  0
 37 39  1  6     0  0
 29 40  1  6     0  0
  3 41  1  6     0  0
  5 42  1  6     0  0
  8 43  1  1     0  0
 17 18  2  0     0  0
 15  5  1  0     0  0
  3  6  1  0     0  0
 14  8  1  0     0  0
 37 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

          11280715122D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.7667   -2.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.4875    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
    2.2417   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8750   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4625   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6875   -1.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8875   -6.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.9042    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  6  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7 12  2  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  2  1  0     0  0
 20  1  1  0     0  0
 21  8  2  0     0  0
 22 14  2  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 25  2  0     0  0
 11 10  2  0     0  0
 13 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.43179827593301

$$$$

          11280715292D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
    3.1917   -6.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -6.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -6.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7792   -6.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2000   -6.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7917   -6.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7792   -5.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -5.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8875   -6.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    9.9667   -6.6167    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2125   -5.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4250   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5750   -6.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -5.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -7.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667   -7.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -6.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0292   -7.3167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7667   -6.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9500   -5.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3667   -5.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0292   -7.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9500   -5.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5917   -6.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0292   -6.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3417   -5.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9542   -5.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7667   -6.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0292   -6.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3042   -5.1792    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5667   -6.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375   -5.4875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5958   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1375   -4.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0250   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -7.1625    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  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 15  1  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 42  1  0     0  0
 15 44  1  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 10  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  2  1  0     0  0
 25  2  1  0     0  0
 26  3  1  0     0  0
 27  3  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30  5  1  0     0  0
 31  5  1  0     0  0
 32  7  1  0     0  0
 33  7  1  0     0  0
 34  8  1  0     0  0
 35  8  1  0     0  0
 36 10  1  0     0  0
 37 11  1  0     0  0
 38 11  1  0     0  0
 39 11  1  0     0  0
 40 12  1  0     0  0
 41 46  1  0     0  0
 42 48  2  0     0  0
 43 13  1  0     0  0
 44 49  2  0     0  0
 45 47  1  0     0  0
 46 40  2  0     0  0
 47 43  2  0     0  0
 48 40  1  0     0  0
 49 43  1  0     0  0
 41 14  2  0     0  0
 45 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17 19  2  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
  5  8  2  0     0  0
 17 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
8.60205999132796

$$$$

  CDK    9/16/09,9:49

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.4608   -8.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0545   -8.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4740   -9.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3036   -9.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7077   -8.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2817   -8.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5325   -8.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0275   -9.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8076   -9.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7937   -8.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0049   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2295   -8.8393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4002   -8.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4489   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2086   -8.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8672   -7.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7675   -6.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032   -6.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3478   -7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6263   -8.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.47108329972235

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

          11280715422D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.6458    4.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2292   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4958    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4708    4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208    4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -3.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5292   -1.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5042   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5208   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6458    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458    4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 11  1  0     0  0
  4 18  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 30  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  3  1  0     0  0
 18 25  1  0     0  0
 19  1  1  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  5  2  0     0  0
 23  5  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 15  1  0     0  0
 29 32  1  0     0  0
 30 33  2  0     0  0
 31 17  1  0     0  0
 32 31  2  0     0  0
 33 31  1  0     0  0
 18 24  2  0     0  0
  7 29  2  0     0  0
 27 15  1  0     0  0
 26 14  1  0     0  0
 28 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 25  0     0  0            999 V2000
    6.1667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.4667    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  6  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 19  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    4.5167   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0500   -6.6125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3167   -3.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0917   -6.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9875   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -5.7042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1375   -3.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9042   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -5.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -6.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6750   -6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500   -3.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1208   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7583   -3.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4917   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11 25  1  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 28  2  0     0  0
 26  9  1  0     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
  9  2  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
6

$$$$

          11280715232D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.7542   -5.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -5.8875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1625   -5.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -7.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8250   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -5.0625    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  4  1  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  2  0     0  0
 16  6  2  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 13  2  0     0  0
 20 17  2  0     0  0
 21 19  1  0     0  0
 22 10  1  0     0  0
  7  9  2  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
    8.5292   -4.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6917   -4.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6917   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4875   -5.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1375   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6875   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -5.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2917   -5.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9667   -6.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -6.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -7.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10 23  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 28  1  0     0  0
 16 27  1  0     0  0
 17  1  1  0     0  0
 18  2  1  0     0  0
 19 24  1  0     0  0
 20 29  1  0     0  0
 21  9  2  0     0  0
 22 10  2  0     0  0
 23 20  1  0     0  0
 24  9  1  0     0  0
 25 16  2  0     0  0
 26 15  2  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 19  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33  3  1  0     0  0
 34  4  1  0     0  0
 35  6  1  0     0  0
 36  5  1  0     0  0
 37 34  2  0     0  0
 38 40  1  0     0  0
 39 37  1  0     0  0
 40 35  2  0     0  0
 39 36  2  0     0  0
 38 33  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.63827216398241

><pIC50 value against TTDR01224>
5.09151498112135

$$$$

  SciTegic11101117232D

 10 10  0  0  0  0            999 V2000
   14.1727   -6.2418    0.0000 C   0  0
   14.1715   -7.0686    0.0000 C   0  0
   14.8859   -7.4812    0.0000 C   0  0
   15.6019   -7.0681    0.0000 C   0  0
   15.5990   -6.2382    0.0000 C   0  0
   14.8841   -5.8292    0.0000 C   0  0
   14.8816   -5.0047    0.0000 C   0  0
   15.5944   -4.5904    0.0000 O   0  0
   14.1664   -4.5947    0.0000 O   0  0
   14.8778   -8.3029    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  END

><pIC50 value against TTDS00306>
6.06048074738138

><pIC50 value against TTDR01224>
6.03621217265444

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
   19.5622  -17.5793    0.0000 C   0  0
   19.5611  -18.4071    0.0000 N   0  0
   20.2762  -18.8201    0.0000 C   0  0
   20.9929  -18.4066    0.0000 C   0  0
   20.9901  -17.5757    0.0000 C   0  0
   20.2744  -17.1663    0.0000 C   0  0
   21.7085  -18.8182    0.0000 S   0  0
   22.4226  -18.4043    0.0000 N   0  0
   21.2895  -19.5302    0.0000 O   0  0
   22.1149  -19.5302    0.0000 O   0  0
   21.7034  -17.1603    0.0000 N   0  0
   22.4197  -17.5703    0.0000 N   0  0
   23.1330  -17.1549    0.0000 C   0  0
   23.8477  -17.5683    0.0000 S   0  0
   23.8365  -15.9175    0.0000 S   0  0
   23.1267  -16.3346    0.0000 N   0  0
   24.5579  -16.3273    0.0000 C   0  0
   24.5593  -17.1523    0.0000 C   0  0
   25.2733  -17.5618    0.0000 C   0  0
   25.9864  -17.1474    0.0000 C   0  0
   25.9810  -16.3193    0.0000 C   0  0
   25.2664  -15.9136    0.0000 C   0  0
   26.6929  -15.9017    0.0000 C   0  0
   26.7031  -17.5568    0.0000 Cl  0  0
   23.4155  -15.1990    0.0000 O   0  0
   24.2409  -15.1990    0.0000 O   0  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
 14 18  1  0
  4  7  1  0
 17 15  1  0
  3  4  2  0
 15 16  1  0
 16 13  2  0
  7  8  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  5 11  1  0
 21 23  1  0
  5  6  2  0
 20 24  1  0
 11 12  1  0
 15 25  2  0
  6  1  1  0
 15 26  2  0
M  END

><pIC50 value against TTDS00306>
7.33629907461035

><pIC50 value against TTDR01224>
6.99567862621736

$$$$

  Mrv0541 04051115152D          

 19 20  0  0  0  0            999 V2000
   -1.7420    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    0.8722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    0.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.8503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -0.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -2.3023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.8174    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  CDK    9/16/09,10:8

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.2667  -13.2708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360  -12.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792  -12.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542  -12.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974  -12.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131  -13.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202  -13.0444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125  -13.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865  -13.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594  -12.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992  -12.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850  -12.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695  -11.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533  -12.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200  -12.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639  -13.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389  -13.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469  -14.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685  -14.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522  -14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155  -15.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904  -15.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104  -14.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039  -12.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755  -11.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597  -11.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729  -11.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967  -12.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127  -13.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565  -11.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510  -16.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436  -11.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725  -11.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757  -10.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -9.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 22 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 30 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

  SciTegic01091216402D

 18 19  0  0  0  0            999 V2000
    9.3816   -0.6595    0.0000 S   0  0
    9.3791    0.1666    0.0000 O   0  0
    8.6649   -0.2486    0.0000 O   0  0
    4.0306   -1.3817    0.0000 C   0  0
    3.6132   -2.0930    0.0000 C   0  0
    4.0206   -2.8080    0.0000 C   0  0
    4.8449   -2.8128    0.0000 C   0  0
    5.2604   -2.0967    0.0000 C   0  0
    4.8507   -1.3847    0.0000 C   0  0
    6.0881   -2.0932    0.0000 C   0  0
    6.9141   -2.0936    0.0000 C   0  0
    7.7402   -2.0940    0.0000 C   0  0
    8.1483   -2.8092    0.0000 C   0  0
    8.9736   -2.8099    0.0000 C   0  0
    9.3879   -2.0941    0.0000 C   0  0
    8.9707   -1.3761    0.0000 C   0  0
    8.1467   -1.3789    0.0000 C   0  0
   10.2076   -0.6570    0.0000 N   0  0
  1  3  2  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
M  END

><pIC50 value against TTDS00306>
7.06048074738138

><pIC50 value against TTDR01224>
7.22914798835786

$$$$

  SciTegic08171211362D

 41 43  0  0  0  0            999 V2000
    7.2566  -14.5747    0.0000 C   0  0  1  0  0  0
    7.2533  -15.3968    0.0000 C   0  0  2  0  0  0
    6.5421  -15.8094    0.0000 O   0  0
    7.9707  -15.8055    0.0000 C   0  0  1  0  0  0
    7.9695  -16.6313    0.0000 O   0  0
    8.6820  -15.3929    0.0000 C   0  0  2  0  0  0
    9.3958  -15.8038    0.0000 O   0  0
    8.6796  -14.5694    0.0000 C   0  0  2  0  0  0
    7.9680  -14.1620    0.0000 O   0  0
    9.3910  -14.1567    0.0000 C   0  0
    9.3906  -13.3367    0.0000 O   0  0
   10.1020  -12.9240    0.0000 C   0  0
   10.8137  -13.3313    0.0000 O   0  0
   10.0996  -12.1005    0.0000 C   0  0
   10.1071  -15.3912    0.0000 C   0  0
   10.8209  -15.8021    0.0000 O   0  0
   10.1047  -14.5677    0.0000 C   0  0
    5.8279  -14.5786    0.0000 C   0  0
    6.5404  -14.1617    0.0000 S   0  3
    5.1080  -14.1691    0.0000 C   0  0
    4.4471  -14.6601    0.0000 N   0  0
    3.7697  -14.1878    0.0000 N   0  0
    4.0151  -13.3974    0.0000 N   0  0
    4.8415  -13.3840    0.0000 C   0  0
    3.6031  -12.6785    0.0000 C   0  0
    2.7749  -12.6772    0.0000 C   0  0
    2.3671  -11.9590    0.0000 C   0  0
    2.7822  -11.2433    0.0000 C   0  0
    3.6135  -11.2502    0.0000 C   0  0
    4.0217  -11.9687    0.0000 C   0  0
    2.3755  -10.5244    0.0000 S   0  0
    1.9651   -9.8034    0.0000 N   0  0
    1.6562  -10.9346    0.0000 O   0  0
    3.0955  -10.1196    0.0000 O   0  0
    8.6810  -17.0435    0.0000 C   0  0
    8.6799  -17.8659    0.0000 C   0  0
    9.3939  -16.6333    0.0000 O   0  0
    6.5437  -16.6318    0.0000 C   0  0
    5.8323  -17.0445    0.0000 C   0  0
    7.2568  -17.0416    0.0000 O   0  0
    6.5377  -13.3392    0.0000 O   0  5
  2  3  1  1
  2  4  1  0
  4  5  1  6
  4  6  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
  6  7  1  1
 23 25  1  0
  6  8  1  0
 25 26  2  0
  8  9  1  0
 26 27  1  0
  8 10  1  6
 27 28  2  0
 10 11  1  0
 28 29  1  0
  1  9  1  0
 29 30  2  0
 30 25  1  0
 12 13  2  0
 28 31  1  0
 12 14  1  0
 31 32  1  0
 11 12  1  0
 31 33  2  0
 15 16  2  0
 31 34  2  0
  1 19  1  6
 15 17  1  0
  5 35  1  0
  7 15  1  0
 35 36  1  0
 35 37  2  0
 19 18  1  0
  3 38  1  0
  1  2  1  0
 38 39  1  0
 18 20  1  0
 38 40  2  0
 20 21  1  0
 19 41  1  0
M  CHG  2  19   1  41  -1
M  END

><pIC50 value against TTDS00306>
8.26760624017703

><pIC50 value against TTDR01224>
6.98716277529483

$$$$

          11280715422D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -1.4458    3.0583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708    3.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208    3.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    3.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2625   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.1917    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3792   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 10 17  2  0     0  0
 19 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR01224>
6.06298389253519

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.3542   -0.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9167    2.4083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6375    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9375   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7625    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125    3.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0667   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2125   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    1.5833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.1417    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 10  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  8  4  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

  SciTegic01161211213D

 24 25  0  0  0  0            999 V2000
   14.8077    0.7594    0.0000 C   0  0
   14.0962    1.1720    0.0000 C   0  0
   13.3814    0.7578    0.0000 C   0  0
   13.3777   -0.0678    0.0000 C   0  0
   14.0948   -0.4776    0.0000 C   0  0
   14.8067   -0.0691    0.0000 C   0  0
   15.5289   -0.4910    0.0000 F   0  0
   14.0967    1.9965    0.0000 F   0  0
   12.6567    1.1697    0.0000 F   0  0
   12.6585   -0.4900    0.0000 F   0  0
   14.0946   -1.3062    0.0000 F   0  0
   18.2911    1.1291    0.0000 C   0  0
   18.0489    1.9203    0.0000 N   0  0
   17.2240    1.9332    0.0000 N   0  0
   16.9568    1.1526    0.0000 C   0  0
   17.6167    0.6575    0.0000 S   0  0
   19.0030    0.7208    0.0000 S   0  0
   19.7154    0.3083    0.0000 N   0  0
   19.4149    1.4355    0.0000 O   0  0
   18.5888    0.0074    0.0000 O   0  0
   16.2365    0.7458    0.0000 N   0  0
   15.5260    1.1650    0.0000 C   0  0
   15.5338    1.9900    0.0000 O   0  0
   16.7495    2.6080    0.0000 C   0  0
 12 13  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2  8  1  0
 12 17  1  0
 17 18  1  0
  3  9  1  0
 17 19  2  0
  4  5  1  0
 17 20  2  0
  4 10  1  0
 15 21  2  0
  2  3  1  0
 21 22  1  0
 22  1  1  0
  5 11  1  0
 22 23  2  0
  5  6  2  0
 14 24  1  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

          11280715162D 1   1.00000     0.00000     0

 40 42  0     0  0            999 V2000
    9.3875  -12.2042    0.0000 N   0  3  0  0  0  0           0  0  0
    7.4917  -15.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.8250  -14.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2417  -13.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292  -13.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6667  -11.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875  -13.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8250  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2375  -15.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542  -13.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167  -15.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542  -12.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667  -13.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792  -13.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.4917  -15.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917  -16.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8125  -15.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542  -15.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0667  -15.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417  -11.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292  -13.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292  -15.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250  -16.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792  -15.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4875  -14.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625  -15.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542  -16.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125  -13.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375  -14.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167  -13.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167  -14.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917  -14.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23 10  1  0     0  0
 24  2  1  0     0  0
 25 10  2  0     0  0
 26  9  2  0     0  0
 27 11  1  0     0  0
 28 32  2  0     0  0
 29 33  1  0     0  0
 30 23  1  0     0  0
 31 16  2  0     0  0
 32 30  1  0     0  0
 33 30  2  0     0  0
 34  8  1  0     0  0
 35  7  1  0     0  0
 36 27  1  0     0  0
 37 27  2  0     0  0
 38 37  1  0     0  0
 39 36  2  0     0  0
 40 39  1  0     0  0
 15 11  1  0     0  0
 25 31  1  0     0  0
 38 40  2  0     0  0
 29 13  2  0     0  0
M  CHG  2   1   1  17  -1
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

  CDK    9/16/09,10:6

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.1023  -24.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072  -25.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189  -25.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913  -25.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942  -26.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797  -25.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674  -25.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804  -24.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908  -23.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689  -23.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676  -23.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557  -25.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434  -25.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565  -24.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298  -24.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172  -23.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482  -23.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9097  -24.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5856  -23.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388  -23.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5131  -23.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7491  -22.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5766  -22.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9826  -21.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5664  -20.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7359  -21.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3294  -21.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9714  -20.2804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3801  -19.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6908  -20.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2511  -19.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  2  0  0  0  0 
  6  7  1  1  0  0  0 
 20 22  1  0  0  0  0 
  6  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8  9  1  0  0  0  0 
 23 24  1  0  0  0  0 
  8 10  1  1  0  0  0 
 24 25  2  0  0  0  0 
 10 11  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  9  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 28  1  0  0  0  0 
 12 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  7 12  1  0  0  0  0 
 28 30  2  0  0  0  0 
 28 31  2  0  0  0  0 
  1 16  1  1  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.06048074738138

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

  CDK    9/16/09,10:8

 27 29  0  0  0  0  0  0  0  0999 V2000
   11.4111    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4098    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1223    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8379    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8415    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5609    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2810    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2772    1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5535    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    1.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9833    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8520   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5677   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2827   -1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2770   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9962    0.0727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7039   -0.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4083    0.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5889   -0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0001   -2.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7112   -1.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0055   -3.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 19 25  1  0  0  0  0 
M  CHG  1  25   1
M  CHG  1  27  -1
M  END

><pIC50 value against TTDS00306>
5.41793663708829

><pIC50 value against TTDR01224>
5.11407366019857

$$$$

          11280715552D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   11.4437   -9.6869    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4425  -10.5142    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1574  -10.9270    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8737  -10.5138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8708   -9.6832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1556   -9.2741    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1531   -8.4492    0.0000 S   0  0  3  0  0  0           0  0  0
   12.1451   -7.6203    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9780   -8.4440    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3281   -8.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1572  -11.7520    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4426  -12.1643    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8714  -12.1647    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7282  -11.7517    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0137  -12.1640    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2952  -12.5700    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

  SciTegic01161211252D

 17 17  0  0  0  0            999 V2000
    6.9652    1.5125    0.0000 C   0  0
    6.9641    0.6852    0.0000 C   0  0
    7.6789    0.2723    0.0000 C   0  0
    8.3953    0.6856    0.0000 C   0  0
    8.3925    1.5162    0.0000 C   0  0
    7.6771    1.9253    0.0000 C   0  0
    7.6746    2.7503    0.0000 S   0  0
    8.3879    3.1649    0.0000 N   0  0
    7.2542    3.4708    0.0000 O   0  0
    6.8708    2.5417    0.0000 O   0  0
    7.6787   -0.5527    0.0000 N   0  0
    6.9641   -0.9650    0.0000 C   0  0
    6.9639   -1.7900    0.0000 O   0  0
    6.2497   -0.5524    0.0000 C   0  0
    6.2499    0.2726    0.0000 C   0  0
    5.5352   -0.9647    0.0000 C   0  0
    4.8208   -0.5520    0.0000 C   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 16 17  1  0
M  END

><pIC50 value against TTDS00306>
6.46980030179692

><pIC50 value against TTDR01224>
5.64206515299955

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.8750   -4.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.7875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5542   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -3.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9792   -5.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -6.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0792   -4.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2000   -5.3750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.5875    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  2  2  0     0  0
  5 10  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  1  1  0     0  0
 10 13  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 16  1  0     0  0
 14  5  2  0     0  0
 15  5  2  0     0  0
 16  9  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  8  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 16  2  0     0  0
  8  6  1  0     0  0
 23 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

          11280715222D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    4.5875   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9250   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -3.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1292   -3.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9917   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0250   -5.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1625   -5.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5917   -5.8292    0.0000 F   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  2  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  6  2  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.92081875395237

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  CDK    9/16/09,10:8

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6918   -6.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -7.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   -7.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -6.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -7.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -7.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338   -6.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -6.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -7.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -7.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -6.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -8.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324  -10.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480  -10.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629  -10.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -9.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -7.9541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839   -8.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6884   -7.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690   -8.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793  -10.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  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 
 11 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
 19 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.03105031901866

><pIC50 value against TTDR01224>
5.41680122603138

$$$$

          11280715472D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    2.2792   -2.2417    0.0000 Zn  0  0  0  0  0  0           0  0  0
    0.1042   -1.4417    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7167   -2.7917    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7667   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0917    1.8958    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1292   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5917   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5708   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2792   -1.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7042   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8 22  1  0     0  0
  9 23  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 38  2  0     0  0
 23 40  2  0     0  0
 24  2  1  0     0  0
 25  3  1  0     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28  8  2  0     0  0
 29  9  2  0     0  0
 30  9  2  0     0  0
 31  8  2  0     0  0
 32 15  1  0     0  0
 33 14  2  0     0  0
 34  9  1  0     0  0
 35  8  1  0     0  0
 36 20  1  0     0  0
 37 21  2  0     0  0
 38 49  1  0     0  0
 39 47  2  0     0  0
 40 48  1  0     0  0
 41 46  2  0     0  0
 42 25  1  0     0  0
 43 24  1  0     0  0
 44 33  1  0     0  0
 45 32  2  0     0  0
 46 42  1  0     0  0
 47 43  1  0     0  0
 48 43  2  0     0  0
 49 42  2  0     0  0
 50 45  1  0     0  0
 51 44  2  0     0  0
 52 45  1  0     0  0
 53 44  1  0     0  0
 13  7  1  0     0  0
  6 12  1  0     0  0
 16 18  1  0     0  0
 19 17  1  0     0  0
 22 41  1  0     0  0
 39 23  1  0     0  0
 36 50  2  0     0  0
 37 51  1  0     0  0
M  CHG  2   2   1   3   1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715122D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    6.4250    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1750    0.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0167   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5375   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8125    1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9250    0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  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  4  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 10  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  6  2  0     0  0
 21  3  1  0     0  0
 22 14  2  0     0  0
 23  7  2  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 11  8  2  0     0  0
  7 10  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.74472749489669

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    7.3292   -3.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5875   -1.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2917   -2.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5750   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0542   -2.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8167   -2.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2875   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8167   -3.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3542   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8250   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.0042    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
    5.1125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3250   -4.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250    0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -0.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -3.0792    0.0000 H   0  0  0  0  0  0           0  0  0
    3.5750   -3.0875    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2875   -4.4000    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 24  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 20  1  0     0  0
 20 28  1  0     0  0
 21  1  1  0     0  0
 22  7  1  0     0  0
 23 19  2  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 30  1  0     0  0
 28 35  2  0     0  0
  8 29  1  1     0  0
 30 19  1  0     0  0
  2 31  1  1     0  0
 32 15  1  0     0  0
 33 32  1  0     0  0
  3 34  1  1     0  0
 35 26  1  0     0  0
 36 25  2  0     0  0
 33 37  1  6     0  0
 24 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  7 41  1  1     0  0
 28 36  1  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 33 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

  SciTegic05161214222D

 61 63  0  0  0  0            999 V2000
    1.0998  -25.3219    0.0000 C   0  0
    1.0986  -26.1492    0.0000 C   0  0
    1.8134  -26.5621    0.0000 C   0  0
    2.5299  -26.1488    0.0000 C   0  0
    2.5270  -25.3182    0.0000 C   0  0
    1.8116  -24.9091    0.0000 C   0  0
    3.2450  -26.5601    0.0000 S   0  0
    3.9588  -26.1465    0.0000 N   0  0
    2.8262  -27.2719    0.0000 O   0  0
    3.6512  -27.2719    0.0000 O   0  0
   -0.3296  -23.6722    0.0000 N   0  0
   -1.0439  -24.0849    0.0000 C   0  0
   -1.7585  -23.6726    0.0000 N   0  0
   -1.0437  -24.9099    0.0000 S   0  0
   -1.7587  -22.8476    0.0000 C   0  0  2  0  0  0
    0.3850  -24.0845    0.0000 N   0  0
    0.3852  -24.9095    0.0000 C   0  0
   -0.3292  -25.3222    0.0000 O   0  0
   -1.0421  -22.4286    0.0000 O   0  0
   -1.0394  -21.6091    0.0000 C   0  0  1  0  0  0
   -1.7526  -21.1910    0.0000 C   0  0  2  0  0  0
   -2.4711  -21.6019    0.0000 C   0  0  1  0  0  0
   -2.4722  -22.4309    0.0000 C   0  0  1  0  0  0
   -3.1905  -22.8390    0.0000 O   0  0
   -3.1850  -21.1859    0.0000 O   0  0
   -1.7523  -20.3660    0.0000 O   0  0
   -0.3255  -21.1962    0.0000 C   0  0
    0.3882  -21.6126    0.0000 O   0  0
   -3.9039  -22.4263    0.0000 C   0  0
   -4.6181  -22.8344    0.0000 O   0  0
   -3.8988  -21.6013    0.0000 C   0  0
   -3.1810  -20.3610    0.0000 C   0  0
    0.3838  -22.4376    0.0000 C   0  0
    1.0974  -22.8539    0.0000 C   0  0
   -0.3301  -22.8462    0.0000 O   0  0
   -2.4632  -19.9519    0.0000 O   0  0
   -3.8949  -19.9492    0.0000 C   0  0
   -1.0343  -19.9573    0.0000 C   0  0  1  0  0  0
   -0.3261  -20.3724    0.0000 O   0  0
    0.3887  -19.9649    0.0000 C   0  0  1  0  0  0
    0.3954  -19.1436    0.0000 C   0  0  2  0  0  0
   -0.3180  -18.7239    0.0000 C   0  0  1  0  0  0
   -1.0381  -19.1339    0.0000 C   0  0  1  0  0  0
   -1.7524  -18.7188    0.0000 O   0  0
   -0.3134  -17.8990    0.0000 O   0  0
    1.1117  -18.7349    0.0000 O   0  0
    1.1000  -20.3853    0.0000 C   0  0
    1.0950  -21.2103    0.0000 O   0  0
   -1.7501  -19.5448    0.0000 H   0  0
   -1.7500  -17.8938    0.0000 C   0  0
   -2.4633  -17.4792    0.0000 C   0  0
   -1.0344  -17.4833    0.0000 O   0  0
    0.4033  -17.4904    0.0000 C   0  0
    0.4078  -16.6654    0.0000 O   0  0
    1.1155  -17.9068    0.0000 C   0  0
    1.8241  -19.1510    0.0000 C   0  0
    2.5406  -18.7421    0.0000 O   0  0
    1.8199  -19.9759    0.0000 C   0  0
    1.8069  -21.6271    0.0000 C   0  0
    1.8020  -22.4521    0.0000 O   0  0
    2.5239  -21.2189    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 19  1  0
 15 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  6
 20 27  1  1
 27 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  2  0
 32 37  1  0
 38 26  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 42 45  1  1
 41 46  1  6
 40 47  1  1
 47 48  1  0
 38 49  1  1
  3  4  2  0
 44 50  1  0
 11 16  1  0
 50 51  1  0
  7  8  1  0
 50 52  2  0
 16 17  1  0
 45 53  1  0
 17  1  1  0
 53 54  2  0
 53 55  1  0
 17 18  2  0
 46 56  1  0
  7  9  2  0
 56 57  2  0
  4  5  1  0
 56 58  1  0
  7 10  2  0
 48 59  1  0
  2  3  1  0
 59 60  2  0
  5  6  2  0
 59 61  1  0
M  END

><pIC50 value against TTDS00306>
7.99139982823808

><pIC50 value against TTDR01224>
5.53165266958784

$$$$

          02060813472D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    1.4185    0.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8670    1.2207    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1512    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3571    1.0646    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8418    0.4061    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3654   -0.2582    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4178    1.0055    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4374   -0.1643    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1603   -0.0178    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.7084   -1.2308    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8907   -1.3213    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5521   -0.5717    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0979   -1.5418    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1198   -2.1117    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4432    0.3911    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7300   -0.0257    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0123    0.3835    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7008   -0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0080    1.2096    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1275   -0.0435    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8447    0.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8495    1.1921    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1312    1.6088    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4171    1.1979    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5665    1.6022    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2859    2.0087    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1583    2.3205    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9748    0.8841    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1208   -0.8694    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9974    1.5890    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0748    0.7665    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8812    0.5873    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3009    1.2988    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7538    1.9177    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2101   -0.1705    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4117   -0.9709    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9921    0.0957    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4284   -0.4376    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8750   -0.4252    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5810    0.8070    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5862   -0.0106    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5895   -0.8377    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.8717    0.4019    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.5810    1.6320    0.0000 H   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  5  8  1  0     0  0
 17 19  2  0     0  0
 18  1  1  0     0  0
  9 39  1  0     0  0
  1 20  2  0     0  0
  2 40  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 41 39  1  0     0  0
 22 23  1  0     0  0
  9  3  1  0     0  0
 23 24  2  0     0  0
 24  1  1  0     0  0
 40  4  1  0     0  0
 22 25  1  0     0  0
 39 10  1  0     0  0
 25 26  1  0     0  0
 10 11  1  0     0  0
 25 27  2  0     0  0
 11 12  1  0     0  0
 25 28  2  0     0  0
  9 12  1  0     0  0
 20 29  1  0     0  0
  4  5  1  0     0  0
 26 30  1  0     0  0
 30 31  1  0     0  0
 11 13  1  0     0  0
  5  6  1  0     0  0
 11 14  1  0     0  0
  6 41  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 34  1  0     0  0
 34 30  2  0     0  0
  9 15  1  6     0  0
 32 35  1  0     0  0
 41 40  1  0     0  0
 35 36  1  0     0  0
 15 16  1  0     0  0
 35 37  2  0     0  0
  5  7  1  0     0  0
 35 38  2  0     0  0
 39 42  1  6     0  0
 40 44  1  1     0  0
 41 43  1  1     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
5.0268721464003

$$$$

  SciTegic01161211212D

 11 11  0  0  0  0            999 V2000
   -4.7320    1.7989    0.0000 C   0  0
   -4.7331    0.9721    0.0000 C   0  0
   -4.0187    0.5595    0.0000 C   0  0
   -3.3028    0.9725    0.0000 C   0  0
   -3.3056    1.8026    0.0000 C   0  0
   -4.0205    2.2115    0.0000 C   0  0
   -2.5931    2.2176    0.0000 O   0  0
   -1.8775    1.8080    0.0000 S   0  0
   -1.1650    2.2229    0.0000 N   0  0
   -2.4653    1.2285    0.0000 O   0  0
   -1.2950    1.2285    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
M  END

><pIC50 value against TTDS00306>
8.88605664769316

><pIC50 value against TTDR01224>
8.67778070526608

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.8667    1.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3042   -3.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667    2.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5875    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.9042    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  2  2  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9 16  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13 11  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 17  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 15 13  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
7.16115090926274

$$$$

          11280714462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.8375   -2.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4917   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -6.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -6.2625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -5.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8125   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.9417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9333   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -6.4250    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  2  1  0     0  0
  5  3  2  0     0  0
  6  9  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15 14  2  0     0  0
 16 20  1  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
  7  8  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

          11280714532D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    0.8667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.7875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3417   -2.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8292   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5500   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8667   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -4.5792    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 22  1  0     0  0
 12 23  1  0     0  0
 13 24  1  0     0  0
 14  2  1  0     0  0
 15 18  1  0     0  0
 16 26  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 15  1  0     0  0
 26 25  1  0     0  0
 27 11  1  0     0  0
 28 13  1  0     0  0
 29 12  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.64781748188864

$$$$

  SciTegic12131016252D

 21 22  0  0  0  0            999 V2000
    7.6744   -2.2692    0.0000 C   0  0
    7.6744   -3.0946    0.0000 N   0  0
    8.3875   -3.5012    0.0000 C   0  0
    9.1005   -3.0946    0.0000 C   0  0
    9.1005   -2.2692    0.0000 C   0  0
    8.3875   -1.8501    0.0000 C   0  0
    9.8131   -1.8564    0.0000 O   0  0
    9.8113   -3.5064    0.0000 S   0  0
   10.5273   -3.0967    0.0000 N   0  0
    9.3960   -4.2189    0.0000 O   0  0
   10.2216   -4.2189    0.0000 O   0  0
    6.9596   -3.5064    0.0000 C   0  0
    6.2435   -3.0967    0.0000 C   0  0
    6.2423   -2.2712    0.0000 O   0  0
    5.5286   -3.5084    0.0000 C   0  0
    4.8130   -3.1020    0.0000 C   0  0
    4.1028   -3.5130    0.0000 C   0  0
    4.1036   -4.3394    0.0000 C   0  0
    4.8204   -4.7530    0.0000 C   0  0
    5.5319   -4.3356    0.0000 C   0  0
    3.3892   -4.7562    0.0000 F   0  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR01224>
5.93181413825384

$$$$

  SciTegic11161111432D

 39 40  0  0  0  0            999 V2000
   30.3417   -5.6042    0.0000 O   0  0
   29.7583   -6.1917    0.0000 S   0  0
   30.5588   -6.4031    0.0000 O   0  0
   25.0625   -3.8333    0.0000 O   0  0
   25.4792   -4.5500    0.0000 S   0  0
   25.8915   -3.8308    0.0000 O   0  0
   19.0500   -9.9125    0.0000 N   0  0
   19.7645   -9.5000    0.0000 C   0  0  2  0  0  0
   20.4789   -9.9125    0.0000 C   0  0
   21.1934   -9.5000    0.0000 O   0  0
   20.4789  -10.7375    0.0000 O   0  0
   19.7645   -8.6750    0.0000 C   0  0
   20.4789   -8.2625    0.0000 C   0  0
   20.4789   -7.4375    0.0000 C   0  0
   21.1934   -7.0250    0.0000 C   0  0
   21.1934   -6.2000    0.0000 N   0  0
   21.9079   -5.7875    0.0000 C   0  0
   21.9079   -4.9625    0.0000 S   0  0
   22.6224   -6.2000    0.0000 N   0  0
   23.3368   -5.7875    0.0000 C   0  0
   19.7645  -11.1500    0.0000 B   0  0
   19.7645  -11.9750    0.0000 C   0  0
   19.0500  -10.7375    0.0000 C   0  0
   18.3355  -11.1500    0.0000 C   0  0
   19.0500  -12.3875    0.0000 C   0  0
   24.0512   -6.2024    0.0000 C   0  0
   24.7652   -5.7905    0.0000 C   0  0
   24.7656   -4.9647    0.0000 C   0  0
   24.0461   -4.5523    0.0000 C   0  0
   23.3351   -4.9665    0.0000 C   0  0
   26.1945   -4.9628    0.0000 N   0  0
   26.9089   -4.5501    0.0000 C   0  0
   27.6235   -4.9624    0.0000 C   0  0
   27.6183   -5.7844    0.0000 C   0  0
   28.3320   -6.1966    0.0000 C   0  0
   29.0474   -5.7839    0.0000 C   0  0
   29.0445   -4.9546    0.0000 C   0  0
   28.3302   -4.5461    0.0000 C   0  0
   29.7638   -7.0203    0.0000 N   0  0
 11 21  1  0
  8 12  1  1
 21 22  1  0
  6  5  2  0
 21 23  1  0
 12 13  1  0
 23 24  1  0
  7  8  1  0
 22 25  1  0
 13 14  1  0
 20 26  2  0
 26 27  1  0
 14 15  1  0
 27 28  2  0
  8  9  1  0
 28 29  1  0
 15 16  1  0
 29 30  2  0
 30 20  1  0
 28  5  1  0
  2  1  2  0
  5 31  1  0
 16 17  1  0
 31 32  1  0
  9 10  2  0
 32 33  1  0
 17 18  2  0
 33 34  2  0
  3  2  2  0
 34 35  1  0
 17 19  1  0
 35 36  2  0
  9 11  1  0
 36 37  1  0
 19 20  1  0
 37 38  2  0
 38 33  1  0
 36  2  1  0
  5  4  2  0
  2 39  1  0
M  END

><pIC50 value against TTDS00306>
7.85698519974591

><pIC50 value against TTDR01224>
8.29242982390206

$$$$

  CDK    9/16/09,9:54

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.2022   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -3.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -2.5625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -2.1527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716   -2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -2.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.03151705144606

><pIC50 value against TTDR01224>
5.46470587995723

$$$$

          11280714532D 1   1.00000     0.00000     0

 41 43  0     0  0            999 V2000
    1.7542   -2.4875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -4.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7375   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9792   -3.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7667   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3667   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -4.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -4.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5375   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.4375    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9 19  1  0     0  0
 10 24  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 10  1  0     0  0
 22  2  1  0     0  0
 23  1  1  0     0  0
 24 25  1  0     0  0
 25  9  1  0     0  0
 26 12  2  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29 20  2  0     0  0
 30  7  1  0     0  0
 31 20  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 14  1  0     0  0
 35 13  2  0     0  0
 36 28  1  0     0  0
 37 27  2  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 38  2  0     0  0
 41 39  1  0     0  0
  7  4  1  0     0  0
 41 36  2  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.18708664335714

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.0667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.3250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4250    0.6333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7292    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0125    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -1.8542    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.4089353929735

><pIC50 value against TTDR01224>
6.4089353929735

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
   -5.4569    0.5664    0.0000 C   0  0
   -5.4580   -0.2606    0.0000 C   0  0
   -4.7436   -0.6731    0.0000 C   0  0
   -4.0276   -0.2601    0.0000 C   0  0
   -4.7454    0.9790    0.0000 C   0  0
   -4.0251    0.5713    0.0000 C   0  0
   -3.3158    0.9889    0.0000 C   0  0
   -3.3205    1.8160    0.0000 C   0  0
   -4.0409    2.2237    0.0000 C   0  0
   -4.7565    1.8043    0.0000 O   0  0
   -2.5987    0.5818    0.0000 O   0  0
   -2.6094    2.2334    0.0000 C   0  0
   -1.8924    1.8262    0.0000 N   0  0
   -1.1813    2.2437    0.0000 C   0  0
   -0.4663    1.8328    0.0000 C   0  0
    0.2444    2.2495    0.0000 C   0  0
    0.2389    3.0750    0.0000 C   0  0
   -0.4831    3.4820    0.0000 C   0  0
   -1.1909    3.0629    0.0000 C   0  0
    0.9495    3.4934    0.0000 S   0  0
    1.6670    3.0872    0.0000 N   0  0
    0.2291    3.9062    0.0000 O   0  0
    1.5284    4.0811    0.0000 O   0  0
  7 11  2  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
7

$$$$

  SciTegic05161214222D

 27 28  0  0  0  0            999 V2000
   13.6317  -20.4371    0.0000 C   0  0
   13.6305  -21.2645    0.0000 C   0  0
   14.3453  -21.6774    0.0000 C   0  0
   15.0618  -21.2640    0.0000 C   0  0
   15.0589  -20.4335    0.0000 C   0  0
   14.3435  -20.0244    0.0000 C   0  0
   15.7769  -21.6754    0.0000 S   0  0
   16.4907  -21.2618    0.0000 N   0  0
   15.3581  -22.3872    0.0000 O   0  0
   16.1831  -22.3872    0.0000 O   0  0
   11.4882  -20.0251    0.0000 N   0  0
   10.7738  -20.4378    0.0000 C   0  0
   10.0592  -20.0255    0.0000 N   0  0
   10.7740  -21.2628    0.0000 S   0  0
   10.0590  -19.2005    0.0000 C   0  0  2  0  0  0
   10.7768  -18.7837    0.0000 O   0  0
   10.7786  -17.9623    0.0000 C   0  0  1  0  0  0
   10.0659  -17.5461    0.0000 C   0  0  2  0  0  0
    9.3497  -17.9576    0.0000 C   0  0  1  0  0  0
    9.3462  -18.7852    0.0000 C   0  0  1  0  0  0
    8.6301  -19.1948    0.0000 O   0  0
    8.6365  -17.5428    0.0000 O   0  0
   10.0688  -16.7211    0.0000 O   0  0
   11.4945  -17.5524    0.0000 C   0  0
   12.2075  -17.9674    0.0000 O   0  0
   12.2027  -20.4375    0.0000 C   0  0
   12.9171  -20.0248    0.0000 C   0  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  6
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 11 26  1  0
  1  2  2  0
 26 27  1  0
 27  1  1  0
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

          11280714492D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    8.1750   -0.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2667   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1750   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8875   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 15  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  4  2  0     0  0
 15 17  2  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 16 15  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.92081875395237

><pIC50 value against TTDR01224>
6

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    3.4417    3.1083    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2667    3.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167    3.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7292   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1625    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13  5  2  0     0  0
 14 10  2  0     0  0
 15  4  2  0     0  0
 16  4  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
  6 19  1  1     0  0
 20 19  1  0     0  0
 21  5  1  0     0  0
 22 10  1  0     0  0
 18  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.13076828026902

><pIC50 value against TTDR01224>
6.36653154442041

$$$$

          11280715292D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.5250   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5250   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -4.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -6.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5917   -6.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6000   -8.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4042   -8.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4542   -8.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13 27  2  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18 12  1  0     0  0
 19  2  1  0     0  0
 20 29  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 30  2  0     0  0
 27 31  1  0     0  0
 28 18  1  0     0  0
 29 14  2  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
  7  8  2  0     0  0
 12 20  2  0     0  0
 26 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
5.11350927482752

$$$$

          11280715162D 1   1.00000     0.00000     0

 41 42  0     0  0            999 V2000
   11.7667   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.4292    0.0000 N   0  3  0  0  0  0           0  0  0
   12.3792   -6.5042    0.0000 S   0  0  3  0  0  0           0  0  0
   10.9667   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
   10.5792   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3625   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1750   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8667   -4.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0500   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -3.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2917   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9917   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4375   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -6.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -6.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -4.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5875   -6.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0042   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7250   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  9  2  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15 20  1  0     0  0
 16 11  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20 31  1  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  7  2  0     0  0
 24  3  1  0     0  0
 25 16  1  0     0  0
 26 14  1  0     0  0
 27 16  2  0     0  0
 28 20  2  0     0  0
 29  8  1  0     0  0
 30  9  1  0     0  0
 31 32  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 30  1  0     0  0
 36 30  1  0     0  0
 37 29  1  0     0  0
 38 29  1  0     0  0
 39 34  1  0     0  0
 40 33  2  0     0  0
 41 40  1  0     0  0
 10  5  2  0     0  0
 12 14  1  0     0  0
 39 41  2  0     0  0
M  CHG  2   2   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

          11280715452D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.1500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8000   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3500   -1.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9375   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3000   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7458    0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8000    0.7583    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4542   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0042    1.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5208    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1417    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2375    1.7750    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 23  1  0     0  0
 16 27  1  0     0  0
 17  9  1  0     0  0
 18  3  1  0     0  0
 19 31  1  0     0  0
 20  9  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
  5  8  2  0     0  0
 25 23  2  0     0  0
 30 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

  SciTegic05161214222D

 59 61  0  0  0  0            999 V2000
   -1.2210  -13.5684    0.0000 N   0  0
   -1.2213  -12.7434    0.0000 C   0  0  2  0  0  0
   -0.5046  -12.3245    0.0000 O   0  0
   -0.5019  -11.5049    0.0000 C   0  0  1  0  0  0
   -1.2151  -11.0868    0.0000 C   0  0  2  0  0  0
   -1.9336  -11.4977    0.0000 C   0  0  1  0  0  0
   -1.9347  -12.3267    0.0000 C   0  0  1  0  0  0
   -2.6530  -12.7348    0.0000 O   0  0
   -2.6475  -11.0818    0.0000 O   0  0
   -1.2148  -10.2618    0.0000 O   0  0
    0.2120  -11.0921    0.0000 C   0  0
    0.9257  -11.5084    0.0000 O   0  0
   -3.3664  -12.3221    0.0000 C   0  0
   -4.0806  -12.7302    0.0000 O   0  0
   -3.3613  -11.4971    0.0000 C   0  0
   -2.6435  -10.2568    0.0000 C   0  0
    0.9213  -12.3334    0.0000 C   0  0
    1.6349  -12.7497    0.0000 C   0  0
    0.2074  -12.7421    0.0000 O   0  0
   -1.9257   -9.8477    0.0000 O   0  0
   -3.3574   -9.8450    0.0000 C   0  0
   -0.4968   -9.8532    0.0000 C   0  0  2  0  0  0
    0.2114  -10.2683    0.0000 O   0  0
    0.9262   -9.8607    0.0000 C   0  0  1  0  0  0
    0.9329   -9.0394    0.0000 C   0  0  1  0  0  0
    0.2195   -8.6198    0.0000 C   0  0  1  0  0  0
   -0.5006   -9.0298    0.0000 C   0  0  1  0  0  0
   -1.2149   -8.6146    0.0000 O   0  0
    0.2241   -7.7948    0.0000 O   0  0
    1.6492   -8.6307    0.0000 O   0  0
    1.6375  -10.2811    0.0000 C   0  0
    1.6325  -11.1061    0.0000 O   0  0
   -1.2126   -9.4407    0.0000 H   0  0
   -1.2125   -7.7896    0.0000 C   0  0
   -1.9258   -7.3750    0.0000 C   0  0
   -0.4969   -7.3792    0.0000 O   0  0
    0.9408   -7.3862    0.0000 C   0  0
    0.9453   -6.5612    0.0000 O   0  0
    1.6530   -7.8026    0.0000 C   0  0
    2.3615   -9.0468    0.0000 C   0  0
    3.0781   -8.6379    0.0000 O   0  0
    2.3574   -9.8718    0.0000 C   0  0
    2.3444  -11.5229    0.0000 C   0  0
    2.3395  -12.3479    0.0000 O   0  0
    3.0614  -11.1147    0.0000 C   0  0
    0.9696  -16.4110    0.0000 C   0  0
    0.9365  -17.2353    0.0000 S   0  0
    1.6339  -17.6761    0.0000 N   0  0
    0.1117  -17.1941    0.0000 O   0  0
    0.4941  -17.9251    0.0000 O   0  0
    0.2076  -13.5373    0.0000 N   0  0
   -0.4977  -13.9652    0.0000 C   0  0
   -0.4798  -14.7900    0.0000 S   0  0
    0.9279  -13.9383    0.0000 C   0  0
    0.9408  -14.7632    0.0000 C   0  0
    0.2315  -15.1854    0.0000 C   0  0
    0.2441  -16.0095    0.0000 C   0  0
    1.6757  -15.9835    0.0000 C   0  0
    1.6597  -15.1608    0.0000 C   0  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 26 29  1  1
 25 30  1  1
 24 31  1  1
 31 32  1  0
 22 33  1  6
 28 34  1  0
  2  1  1  1
 34 35  1  0
  2  3  1  0
 34 36  2  0
  2  7  1  0
 29 37  1  0
  3  4  1  0
 37 38  2  0
  4  5  1  0
 37 39  1  0
  5  6  1  0
 30 40  1  0
  6  7  1  0
 40 41  2  0
  7  8  1  6
 40 42  1  0
  6  9  1  1
 32 43  1  0
  5 10  1  6
 43 44  2  0
  4 11  1  1
 43 45  1  0
 11 12  1  0
  8 13  1  0
 46 47  1  0
 13 14  2  0
 47 48  1  0
 13 15  1  0
 47 49  2  0
  9 16  1  0
 47 50  2  0
 12 17  1  0
 17 18  1  0
 51 52  1  0
 52  1  1  0
 17 19  2  0
 52 53  2  0
 16 20  2  0
 54 51  1  0
 16 21  1  0
 54 55  1  0
 22 10  1  0
 55 56  2  0
 22 23  1  0
 56 57  1  0
 57 46  2  0
 22 27  1  0
 46 58  1  0
 23 24  1  0
 58 59  2  0
 59 55  1  0
M  END

><pIC50 value against TTDS00306>
6.4089353929735

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 11  1  0     0  0
 24  7  1  0     0  0
 25 19  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.03621217265444

><pIC50 value against TTDR01224>
6.91721462968355

$$$$

          11280715422D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -1.9208    3.6458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2250   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4958    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7458    3.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958    3.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    4.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6375    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12 21  1  0     0  0
 13  1  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  5  2  0     0  0
 17  4  2  0     0  0
 18  4  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 26  2  0     0  0
 22 25  1  0     0  0
 23 10  1  0     0  0
 24  5  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 20 11  2  0     0  0
 12 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

          11280714492D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    3.3167    0.2833    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -2.1917    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  1  2  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 13  1  0     0  0
 13 16  2  0     0  0
 14  6  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 15 13  1  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

          11280715302D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    4.4750   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0542   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0750   -1.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4792   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1667   -1.1417    0.0000 S   0  0  3  0  0  0           0  0  0
   10.6375   -0.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0625   -0.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8542   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7417   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -0.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3042   -1.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -1.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2292   -0.1875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6500   -0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9917    0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -0.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1375    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4375   -0.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -1.6167    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 11  1  0     0  0
  6 10  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10 16  1  0     0  0
 11 31  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  5  2  0     0  0
 16 23  2  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21  2  1  0     0  0
 22  2  1  0     0  0
 23  9  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30  8  1  0     0  0
 31 34  2  0     0  0
 32 33  1  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 23  1  0     0  0
 32 11  2  0     0  0
 35 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

          11280714532D 1   1.00000     0.00000     0

 46 47  0     0  0            999 V2000
   12.2542   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4625   -4.1000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0500   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5625   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9500   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7667   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -3.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9292   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2417   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7500   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 22  1  0     0  0
  4 11  1  0     0  0
  5 29  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 32  1  0     0  0
 12  3  1  0     0  0
 13 26  1  0     0  0
 14 25  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 41  1  0     0  0
 18 21  1  0     0  0
 19  4  2  0     0  0
 20  3  2  0     0  0
 21  4  1  0     0  0
 22 17  1  0     0  0
 23 14  2  0     0  0
 24 13  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27  6  2  0     0  0
 28 35  2  0     0  0
 29 36  1  0     0  0
 30  6  1  0     0  0
 31 12  1  0     0  0
 32 38  1  0     0  0
 33 14  1  0     0  0
 34 13  1  0     0  0
 35 31  1  0     0  0
 36 31  2  0     0  0
 37 27  1  0     0  0
 38 30  2  0     0  0
 39 44  1  0     0  0
 40 45  1  0     0  0
 41 43  1  0     0  0
 42 18  1  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
 45 46  1  0     0  0
 46 39  1  0     0  0
 32 37  2  0     0  0
 28  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
5.42021640338319

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
   11.1167   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542  -12.9875    0.0000 N   0  3  0  0  0  0           0  0  0
   11.6542   -8.6792    0.0000 S   0  0  3  0  0  0           0  0  0
   11.2917  -10.1000    0.0000 S   0  0  0  0  0  0           0  0  0
   10.5792  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4375  -12.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542  -13.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -9.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5792  -11.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7292  -12.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375  -14.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292  -13.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792  -11.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792  -12.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2667   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1750   -7.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1667  -11.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167  -14.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250  -11.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8667  -14.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0417  -15.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917  -13.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -11.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667  -15.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792  -13.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875  -14.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -15.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 15  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  3  1  0     0  0
 24 15  2  0     0  0
 25 14  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 35  1  0     0  0
 10  5  2  0     0  0
 13 14  1  0     0  0
 34 36  2  0     0  0
M  CHG  2   2   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

  SciTegic05161214222D

 37 39  0  0  0  0            999 V2000
   11.9569  -22.5831    0.0000 C   0  0
   11.9594  -23.4065    0.0000 C   0  0
   12.6708  -23.8190    0.0000 C   0  0
   13.3886  -23.4058    0.0000 C   0  0
   13.3843  -22.5776    0.0000 C   0  0
   12.6680  -22.1707    0.0000 C   0  0
   11.2460  -22.1714    0.0000 N   0  0
   10.5312  -22.5836    0.0000 C   0  0
    9.8201  -22.1719    0.0000 N   0  0
   10.5315  -23.4076    0.0000 S   0  0
   14.1005  -23.8202    0.0000 S   0  0
   14.8144  -23.4066    0.0000 N   0  0
   13.6831  -24.5270    0.0000 O   0  0
   14.5070  -24.5270    0.0000 O   0  0
    9.8198  -21.3479    0.0000 C   0  0  2  0  0  0
   10.5358  -20.9295    0.0000 O   0  0
   10.5385  -20.1110    0.0000 C   0  0  1  0  0  0
    9.8260  -19.6934    0.0000 C   0  0  2  0  0  0
    9.1086  -20.1038    0.0000 C   0  0  1  0  0  0
    9.1075  -20.9318    0.0000 C   0  0  1  0  0  0
    8.3899  -21.3393    0.0000 O   0  0
    8.3955  -19.6884    0.0000 O   0  0
    9.8263  -18.8694    0.0000 O   0  0
   11.2514  -19.6987    0.0000 C   0  0
   11.9642  -20.1145    0.0000 O   0  0
   10.5436  -18.4613    0.0000 C   0  0  1  0  0  0
   11.2507  -18.8758    0.0000 O   0  0
   11.9647  -18.4689    0.0000 C   0  0  1  0  0  0
   11.9715  -17.6485    0.0000 C   0  0  2  0  0  0
   11.2589  -17.2293    0.0000 C   0  0  1  0  0  0
   10.5398  -17.6389    0.0000 C   0  0  1  0  0  0
    9.8262  -17.2242    0.0000 O   0  0
   11.2634  -16.4055    0.0000 O   0  0
   12.6868  -17.2404    0.0000 O   0  0
   12.6752  -18.8887    0.0000 C   0  0
   12.6702  -19.7127    0.0000 O   0  0
    9.8285  -18.0492    0.0000 H   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15  9  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 18 23  1  6
 17 24  1  1
 24 25  1  0
 26 23  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 30 33  1  1
 29 34  1  6
 28 35  1  1
 35 36  1  0
 26 37  1  1
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR01224>
5.10127481841051

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.1750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5000   -5.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1125   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5000   -6.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875   -6.7417    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  3  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  7  4  2  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -6.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -7.3542    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  2  0     0  0
  5  1  2  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 14  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13 16  1  0     0  0
 14 15  1  0     0  0
 15 18  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 14  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 17 13  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.90657831483776

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    9.3542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    8.6792   -1.4000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4542   -1.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.0125   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -2.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3042   -2.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4542   -2.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7375   -2.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2667   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7292   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3042   -3.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2125   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -3.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2375   -1.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9125   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9417   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.8750    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3042   -4.1542    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0167   -2.9167    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 17  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 28  1  1     0  0
 18 16  1  0     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21  8  1  0     0  0
 22 17  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25  2  1  0     0  0
 26 13  1  0     0  0
 27 20  2  0     0  0
 28 29  1  0     0  0
 29 32  1  0     0  0
 12 30  1  6     0  0
 16 31  1  6     0  0
 32 20  1  0     0  0
  4 33  1  1     0  0
 34 21  1  0     0  0
 35 34  1  0     0  0
  8 36  1  1     0  0
 35 37  1  6     0  0
 28 38  1  6     0  0
  9 39  1  6     0  0
 13 40  1  1     0  0
  7 41  1  6     0  0
  5 11  2  0     0  0
 19  9  1  0     0  0
  7 10  1  0     0  0
 13 18  1  0     0  0
 26 35  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.3767507096021

$$$$

  Mrv0541 04051115152D          

 19 20  0  0  0  0            999 V2000
    1.4415    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    2.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    2.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.9460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  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
M  END

><pIC50 value against TTDS00306>
6.6458915608526

><pIC50 value against TTDR01224>
6.32790214206428

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 20  0     0  0            999 V2000
    5.9554   -5.1271    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2308   -6.7959    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9491   -6.3895    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2422   -5.5418    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4856   -6.3817    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3701   -5.8403    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5408   -4.4139    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9434   -5.5590    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6686   -4.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4810   -5.5565    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6638   -6.7981    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5275   -5.1332    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2458   -6.3687    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8143   -5.5478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5326   -6.7834    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8158   -6.3711    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9196   -6.3840    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3878   -6.3771    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2026   -6.7913    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1025   -6.7858    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -8.1250    0.0000 Na  0  3  0  0  0  0           0  0  0
    3.5625   -8.0459    0.0000 Cl  0  5  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 14 16  1  0     0  0
M  CHG  2  21   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

  SciTegic01161211243D

 23 24  0  0  0  0            999 V2000
    0.9330   -2.2914    0.0000 C   0  0
    1.6462   -1.8767    0.0000 N   0  0
    1.6437   -1.0517    0.0000 C   0  0
    2.3570   -0.6371    0.0000 C   0  0
    2.3545    0.1879    0.0000 C   0  0
    3.0670    0.5985    0.0000 C   0  0
    3.0649    1.4227    0.0000 C   0  0
    2.3486    1.8339    0.0000 C   0  0
    1.6330    1.4148    0.0000 C   0  0
    1.6387    0.5920    0.0000 C   0  0
    2.3451    2.6589    0.0000 S   0  0
    2.3375    3.4875    0.0000 N   0  0
    3.1700    2.6644    0.0000 O   0  0
    1.5201    2.6497    0.0000 O   0  0
    0.9354   -3.1164    0.0000 C   0  0
    0.2738   -3.6053    0.0000 O   0  0
    0.5311   -4.3892    0.0000 C   0  0
    1.3562   -4.3867    0.0000 C   0  0
    1.6086   -3.6013    0.0000 C   0  0
    0.0482   -5.0581    0.0000 S   0  0
   -0.3708   -5.7667    0.0000 O   0  0
   -0.6421   -4.6062    0.0000 O   0  0
    0.7373   -5.5116    0.0000 O   0  0
  5  6  2  0
 11 12  1  0
  1  2  2  0
 11 13  2  0
  6  7  1  0
 11 14  2  0
  3  4  1  0
  1 15  1  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
  4  5  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  9 10  2  0
 17 20  1  0
 10  5  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
  8 11  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00306>
8.30980391997149

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          11280715402D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
    3.9917   -2.6750    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9958   -3.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2292   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7708   -2.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

  SciTegic12011114242D

 18 18  0  0  0  0            999 V2000
   -0.7765   -4.0294    0.0000 C   0  0
   -0.7777   -4.8568    0.0000 N   0  0
   -0.0628   -5.2698    0.0000 C   0  0
    0.6537   -4.8563    0.0000 C   0  0
    0.6508   -4.0258    0.0000 C   0  0
   -0.0646   -3.6166    0.0000 C   0  0
    1.3608   -3.6118    0.0000 N   0  3
    2.0771   -4.0234    0.0000 C   0  0
    2.7896   -3.6088    0.0000 C   0  0
    2.7869   -2.7830    0.0000 C   0  0
    2.0658   -2.3733    0.0000 C   0  0
    1.3563   -2.7902    0.0000 C   0  0
    1.3689   -5.2678    0.0000 S   0  0
    1.3702   -6.0928    0.0000 N   0  0
    1.7751   -4.5503    0.0000 O   0  0
    2.1918   -5.2671    0.0000 O   0  0
    0.6391   -2.3824    0.0000 C   0  0
    2.6252   -4.6378    0.0000 Cl  0  5
  8  9  1  0
  1  2  2  0
  9 10  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  5  6  2  0
  4 13  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 13 15  2  0
 13 16  2  0
  7  8  2  0
 12 17  1  0
  3  4  2  0
M  CHG  2   7   1  18  -1
M  END

><pIC50 value against TTDS00306>
6.47366072261016

><pIC50 value against TTDR01224>
5.26360349772336

$$$$

          11280714542D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    6.0000   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -6.1000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7375   -4.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7125   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7000   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4167   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9417   -2.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1667   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -1.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4625   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4125   -3.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -6.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -0.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4792   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4125   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -3.2125    0.0000 H   0  0  0  0  0  0           0  0  0
    2.7000   -3.2167    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4125   -4.5292    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 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 31  1  1     0  0
 16  9  1  0     0  0
 17 20  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 10  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 32  1  0     0  0
 25  2  1  0     0  0
 26 21  1  0     0  0
 27 18  1  0     0  0
 28 16  1  0     0  0
 29 18  2  0     0  0
 30 24  2  0     0  0
 31 33  1  0     0  0
 32 37  1  0     0  0
 33 35  1  0     0  0
 12 34  1  6     0  0
 35 24  1  0     0  0
  4 36  1  1     0  0
 37 27  1  0     0  0
 38 19  1  0     0  0
 39 38  1  0     0  0
  9 40  1  1     0  0
 39 41  1  6     0  0
 31 42  1  6     0  0
  7 43  1  6     0  0
  8 44  1  6     0  0
 16 45  1  1     0  0
  5 11  2  0     0  0
 17  8  1  0     0  0
  7 10  1  0     0  0
 26 16  1  0     0  0
 39 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.67778070526608

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
    2.9060    1.0354    0.0000 C   0  0
    3.6200    1.4488    0.0000 C   0  0
    4.3340    1.0397    0.0000 C   0  0
    5.0479    1.4530    0.0000 C   0  0
    5.7619    1.0439    0.0000 C   0  0
    6.4759    1.4572    0.0000 C   0  0
    5.7637    0.2171    0.0000 C   0  0
    5.0486   -0.1978    0.0000 O   0  0
    6.4806   -0.1947    0.0000 O   0  0
    7.1924    1.0447    0.0000 C   0  0
    7.1956    0.2203    0.0000 C   0  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  3  4  1  0
  7  8  2  0
  7  9  1  0
  4  5  1  0
  6 10  1  0
  2  3  1  0
  9 11  1  0
M  END

><pIC50 value against TTDS00306>
5.68824613894425

><pIC50 value against TTDR01224>
5.3585258894959

$$$$

  CDK    9/16/09,10:6

 40 42  0  0  0  0  0  0  0  0999 V2000
   10.5018  -16.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5067  -17.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2198  -17.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893  -17.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921  -18.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762  -17.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623  -17.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770  -16.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887  -15.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639  -15.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626  -15.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495  -14.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378  -15.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503  -13.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493  -17.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355  -17.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501  -16.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9323  -16.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182  -15.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6522  -15.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3150  -16.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9923  -15.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450  -15.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9176  -15.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1561  -14.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9853  -14.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922  -13.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9752  -12.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1428  -12.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355  -13.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3810  -12.2214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7905  -11.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1020  -12.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6593  -11.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805  -18.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833  -19.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659  -18.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2198  -18.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328  -18.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5065  -18.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 20  2  0  0  0  0 
  6  7  1  1  0  0  0 
 23 25  1  0  0  0  0 
  6  8  1  0  0  0  0 
 25 26  2  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  8 10  1  1  0  0  0 
 27 28  2  0  0  0  0 
 10 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  9  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 28 31  1  0  0  0  0 
 12 14  1  0  0  0  0 
 31 32  1  0  0  0  0 
 11 12  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  2  0  0  0  0 
 31 34  2  0  0  0  0 
  1 19  1  1  0  0  0 
 15 17  1  0  0  0  0 
  5 35  1  0  0  0  0 
  7 15  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
 19 18  1  0  0  0  0 
  3 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 20  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.16749108729376

><pIC50 value against TTDR01224>
8.16115090926274

$$$$

          05140812122D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   14.2444  -17.5541    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2432  -18.3815    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9581  -18.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6745  -18.3810    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6716  -17.5505    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9563  -17.1414    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3846  -17.1353    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1006  -17.5451    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8135  -17.1299    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5295  -17.5397    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2424  -17.1245    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9544  -17.5361    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6668  -17.1216    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6642  -16.2957    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9431  -15.8861    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2337  -16.3030    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3765  -15.8796    0.0000 S   0  0  3  0  0  0           0  0  0
   22.0875  -15.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7933  -16.5916    0.0000 O   0  0  0  0  0  0           0  0  0
   20.9604  -15.1673    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3896  -18.7924    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3909  -19.6174    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1060  -20.0288    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6771  -20.0310    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1073  -20.8538    0.0000 S   0  0  3  0  0  0           0  0  0
   17.1000  -21.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9323  -20.8568    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2823  -20.8545    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3828  -22.0774    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3752  -22.8978    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0832  -23.3156    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8005  -22.9070    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8047  -22.0878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0770  -24.1406    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 17 20  2  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  2  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  2  0     0  0
  1  2  2  0     0  0
 25 28  2  0     0  0
 13 14  2  0     0  0
 26 29  2  0     0  0
  5  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 26  1  0     0  0
 16 11  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    3.1167  -13.7250    0.0000 N   0  3  0  0  0  0           0  0  0
    0.9542   -8.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6417   -9.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292  -14.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042  -14.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -9.8042    0.0000 O   0  5  0  0  0  0           0  0  0
    1.6875  -13.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -8.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -9.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -7.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792  -14.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792  -12.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792  -12.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375  -14.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542  -11.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 20  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  2  1  0     0  0
 18 15  2  0     0  0
 19  9  2  0     0  0
 20 23  1  0     0  0
 21 24  2  0     0  0
 22  9  1  0     0  0
 23 25  2  0     0  0
 24 25  1  0     0  0
 25 29  1  0     0  0
 26 22  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 26  1  0     0  0
 30 18  1  0     0  0
 16 18  1  0     0  0
 21  7  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.09420411963213

$$$$

          11280714532D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    2.7667   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -4.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -4.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7375   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042   -4.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9000   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -5.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4125   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.7875    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 18  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.38195190328791

$$$$

          11280715052D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -1.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0500   -4.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1875   -4.0500    0.0000 Cl  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  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 10  1  0     0  0
 10  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.86012091359876

><pIC50 value against TTDR01224>
6.3429441471429

$$$$

  SciTegic01161211243D

 18 19  0  0  0  0            999 V2000
    2.9479   -0.7539    0.0000 C   0  0
    2.9455    0.0711    0.0000 C   0  0
    3.6587    0.4858    0.0000 N   0  0
    3.6562    1.3108    0.0000 C   0  0
    4.3695    1.7254    0.0000 C   0  0
    5.0821    1.3151    0.0000 C   0  0
    5.7949    1.7291    0.0000 C   0  0
    5.7929    2.5550    0.0000 C   0  0
    5.0721    2.9651    0.0000 C   0  0
    4.3623    2.5488    0.0000 C   0  0
    2.2826   -1.2455    0.0000 O   0  0
    2.5399   -2.0294    0.0000 C   0  0
    3.3650   -2.0269    0.0000 C   0  0
    3.6174   -1.2415    0.0000 C   0  0
    2.0570   -2.6983    0.0000 S   0  0
    1.6375   -3.4083    0.0000 O   0  0
    1.3667   -2.2465    0.0000 O   0  0
    2.7471   -3.1503    0.0000 O   0  0
  4  5  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  2  3  1  0
  5  6  2  0
  1  2  1  0
  6  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  1  2  0
  3  4  1  0
 12 15  1  0
  7  8  2  0
 15 16  1  0
 15 17  2  0
  8  9  1  0
 15 18  2  0
M  END

><pIC50 value against TTDS00306>
5.09555495892309

><pIC50 value against TTDR01224>
5.45717457304082

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 I   0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 I   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
8.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 I   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
8.72124639904717

$$$$

          11280715452D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   10.3042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6042    1.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   10.3042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8875    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4542   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1875    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0292    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292    0.6833    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0167   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3292    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1667    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4542    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -1.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.4500   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11 23  1  0     0  0
 12  3  1  0     0  0
 13 32  2  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21 12  2  0     0  0
 22 21  1  0     0  0
 23 30  2  0     0  0
 24  4  2  0     0  0
 25  4  2  0     0  0
 26  8  1  0     0  0
 27 11  1  0     0  0
 28  9  2  0     0  0
 29  4  1  0     0  0
 30 36  1  0     0  0
 31 14  2  0     0  0
 32 33  1  0     0  0
 33 17  2  0     0  0
 34 22  1  0     0  0
 35 39  1  0     0  0
 36 19  2  0     0  0
 37 18  1  0     0  0
 38 14  1  0     0  0
 39 26  2  0     0  0
 40 35  1  0     0  0
  6  2  1  0     0  0
 35 20  2  0     0  0
 30 28  1  0     0  0
 22 10  2  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.4625   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1042   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6625   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.8667    0.0000 I   0  0  0  0  0  0           0  0  0
    1.2792   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0875   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10 18  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  9  2  0     0  0
 17  4  1  0     0  0
 18 17  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 10 11  2  0     0  0
 22  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280715462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.5875   -6.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6042   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0375   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -3.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 18 19  1  0     0  0
  4  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.20065945054642

><pIC50 value against TTDR01224>
6.37161106994969

$$$$

          11280715382D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    4.3542    1.0458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0667   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  3  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 13  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
  9 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

  SciTegic01091216402D

 31 33  0  0  0  0            999 V2000
   11.5750   -7.5583    0.0000 O   0  0
   11.9917   -8.2750    0.0000 S   0  0
   12.4040   -7.5558    0.0000 O   0  0
   15.4333   -4.2125    0.0000 O   0  0
   16.1500   -4.6250    0.0000 S   0  0
   16.1489   -3.7981    0.0000 O   0  0
   14.9166   -6.7639    0.0000 C   0  0
   15.7398   -6.7651    0.0000 C   0  0
   16.1506   -6.0539    0.0000 C   0  0
   15.7393   -5.3410    0.0000 C   0  0
   14.9130   -5.3439    0.0000 C   0  0
   14.5059   -6.0557    0.0000 C   0  0
   14.5039   -7.4785    0.0000 N   0  0
   13.6791   -7.4739    0.0000 C   0  0
   13.4211   -8.2564    0.0000 C   0  0
   14.0857   -8.7454    0.0000 N   0  0
   14.7553   -8.2635    0.0000 N   0  0
   12.7127   -8.6792    0.0000 C   0  0
   11.2839   -8.7000    0.0000 C   0  0  2  0  0  0
   10.5609   -8.2931    0.0000 O   0  0
    9.8546   -8.7124    0.0000 C   0  0  1  0  0  0
    9.8623   -9.5377    0.0000 C   0  0  2  0  0  0
   10.5826   -9.9420    0.0000 C   0  0  1  0  0  0
   11.2951   -9.5210    0.0000 C   0  0  1  0  0  0
   10.5917  -10.7669    0.0000 O   0  0
    9.1357   -8.3076    0.0000 C   0  0
   12.0144   -9.9249    0.0000 O   0  0
    9.1523   -9.9578    0.0000 O   0  0
    9.1269   -7.4826    0.0000 O   0  0
   13.1975   -6.8041    0.0000 I   0  0
   16.9757   -4.6246    0.0000 N   0  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  2  0
 15 18  1  0
 18  2  1  0
  3  2  2  0
 19  2  1  1
 19 20  1  0
 10 11  1  0
  5  4  2  0
 11 12  2  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 26 29  1  0
  2  1  2  0
 14 30  1  0
 10  5  1  0
 14 15  2  0
  5 31  1  0
M  END

><pIC50 value against TTDS00306>
7.30803489723264

><pIC50 value against TTDR01224>
5.40671393297954

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    1.1542   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    1.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0375    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    1.0333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3000   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11 23  1  0     0  0
 12  3  1  0     0  0
 13 32  2  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21 12  2  0     0  0
 22 21  1  0     0  0
 23 30  2  0     0  0
 24  4  2  0     0  0
 25  4  2  0     0  0
 26  8  1  0     0  0
 27 11  1  0     0  0
 28  9  2  0     0  0
 29  4  1  0     0  0
 30 36  1  0     0  0
 31 14  2  0     0  0
 32 33  1  0     0  0
 33 17  2  0     0  0
 34 22  1  0     0  0
 35 39  1  0     0  0
 36 19  2  0     0  0
 37 18  1  0     0  0
 38 14  1  0     0  0
 39 26  2  0     0  0
 40 35  1  0     0  0
  6  2  1  0     0  0
 35 20  2  0     0  0
 28 30  1  0     0  0
 22 10  2  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
6.0087739243075

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
    4.9868   -4.2212    0.0000 S   0  0
    5.5397   -3.6089    0.0000 O   0  0
    4.7330   -3.4362    0.0000 O   0  0
    1.9113   -3.4135    0.0000 S   0  0
    1.1986   -2.9981    0.0000 O   0  0
    1.1952   -3.8231    0.0000 O   0  0
    2.3267   -2.7010    0.0000 C   0  0
    1.9172   -1.9849    0.0000 C   0  0  1  0  0  0
    2.3348   -1.2736    0.0000 C   0  0
    1.9288   -0.5598    0.0000 C   0  0
    1.1038   -0.5521    0.0000 C   0  0
    0.6863   -1.2645    0.0000 C   0  0
    1.0939   -1.9845    0.0000 C   0  0
    3.1595   -1.2793    0.0000 O   0  0
    1.3294   -1.3970    0.0000 C   0  0
    0.5297   -1.6094    0.0000 C   0  0
    0.7421   -1.9800    0.0000 C   0  0
    3.1203   -5.2589    0.0000 N   0  0
    3.9450   -5.2589    0.0000 N   0  0
    4.2018   -4.4750    0.0000 C   0  0
    3.5327   -3.9884    0.0000 S   0  0
    2.8679   -4.4750    0.0000 C   0  0
    2.6346   -5.9255    0.0000 C   0  0
    2.0832   -4.2204    0.0000 N   0  0
    5.5991   -4.7741    0.0000 N   0  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
  8 15  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  4  6  2  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  7  1  0
 19 20  2  0
 20 21  1  0
 18 23  1  0
 21 22  1  0
 22 18  1  0
 18 19  1  0
  8  7  1  1
 22 24  2  0
 24  4  1  0
 20  1  1  0
  8  9  1  0
  1 25  1  0
M  END

><pIC50 value against TTDS00306>
6.40011692792631

><pIC50 value against TTDR01224>
5.35832762677531

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    2.2917   -1.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   10.6292   -0.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8542   -2.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1417   -2.5625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2917   -2.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5750   -2.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5667   -0.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1417   -3.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0750   -1.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8542   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4417   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5708   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -0.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.5667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -2.9375    0.0000 H   0  0  0  0  0  0           0  0  0
    0.1417   -4.2167    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4417   -2.8667    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  9  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  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 25  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 30  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22 19  2  0     0  0
 11 23  1  1     0  0
 24 35  1  0     0  0
 25 36  2  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
  7 28  1  6     0  0
 10 29  1  6     0  0
 30 27  1  0     0  0
  1 31  1  1     0  0
 32 15  1  0     0  0
 33 32  1  0     0  0
  4 34  1  1     0  0
 35 37  2  0     0  0
 36 37  1  0     0  0
 37 40  1  0     0  0
 38 26  1  0     0  0
 33 39  1  6     0  0
 40 38  1  0     0  0
 23 41  1  6     0  0
  5 42  1  6     0  0
  8 43  1  1     0  0
  3 44  1  6     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  8  1  0     0  0
 33 21  1  0     0  0
 14 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.06550154875643

><pIC50 value against TTDR01224>
5.46852108295775

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    7.1292   -4.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4542   -1.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1625   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4417   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9250   -2.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6875   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2250   -1.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.6500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4000   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -1.3667    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
    6.4292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -0.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -1.3167    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.4542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.6500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.2042    0.0000 H   0  0  0  0  0  0           0  0  0
    3.4417   -3.2167    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1542   -4.5292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7 29  1  1     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  8  2  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 27  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 18  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 12  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25  9  1  0     0  0
 26  8  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 15  1  0     0  0
  2 33  1  1     0  0
 34 17  1  0     0  0
 35 34  1  0     0  0
  3 36  1  1     0  0
 35 37  1  6     0  0
 29 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  9 41  1  1     0  0
 13 15  2  0     0  0
 16  4  1  0     0  0
  5  6  1  0     0  0
 24  9  1  0     0  0
 35 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

          11280715552D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   -0.8234  -15.3727    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3703  -16.0638    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4276  -15.8510    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4691  -15.0267    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3041  -14.7312    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1923  -14.6298    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8997  -15.0572    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6229  -14.6604    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3267  -15.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6388  -13.8361    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3057  -15.9143    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0086  -16.3435    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7309  -15.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7497  -15.1161    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0425  -14.6925    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4389  -16.3695    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1970  -16.6836    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0678  -17.1081    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8154  -15.6363    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5399  -15.7873    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5399  -16.6123    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8234  -17.0227    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2562  -17.0227    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2562  -17.8476    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9685  -16.6123    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.6848  -17.0227    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9685  -15.7873    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2562  -15.3727    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6848  -15.3727    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6848  -14.5478    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8227  -17.8476    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1075  -18.2616    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5374  -18.2628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9712  -18.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9712  -19.0872    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6862  -17.8476    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3995  -16.6117    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1149  -17.0215    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3988  -15.7867    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9699  -14.1374    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9699  -13.3124    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2548  -14.5478    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
  2  3  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 20  1  1  1     0  0
 20 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  1     0  0
 23 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  1     0  0
 29 30  1  0     0  0
 20 28  1  0     0  0
 14 15  2  0     0  0
 22 31  1  0     0  0
 15  9  1  0     0  0
 31 32  2  0     0  0
  1  2  1  0     0  0
 31 33  1  0     0  0
 13 16  1  0     0  0
 24 34  1  0     0  0
  7  8  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 34 36  1  0     0  0
  3  4  1  0     0  0
 26 37  1  0     0  0
 16 18  2  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 37 39  2  0     0  0
 16 19  2  0     0  0
 30 40  1  0     0  0
  4  5  2  0     0  0
 40 41  2  0     0  0
  8 10  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.32790214206428

><pIC50 value against TTDR01224>
5.06048074738138

$$$$

          11280715142D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.1125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4917   -5.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9167   -4.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0625   -5.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -4.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -5.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292    0.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4250   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.4875    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 26  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
  8  2  1  0     0  0
 13 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.53760200210104

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280715542D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
   10.3093  -18.1479    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3068  -18.9719    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0211  -19.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7359  -18.9695    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7320  -18.1403    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0171  -17.7327    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4516  -19.3800    0.0000 S   0  0  3  0  0  0           0  0  0
   13.1625  -19.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0333  -18.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8733  -19.9683    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8348  -16.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8359  -17.7482    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1211  -18.1610    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4047  -17.7477    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4075  -16.9172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1229  -16.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5493  -16.5085    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.2667  -16.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1375  -15.7936    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9590  -17.2246    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7396  -18.1591    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4534  -17.7454    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1686  -18.1568    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4521  -16.9204    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8824  -17.7432    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5975  -18.1546    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3113  -17.7410    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0264  -18.1523    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7403  -17.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4554  -18.1501    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1692  -17.7365    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4567  -18.9751    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0245  -17.7477    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3107  -18.1613    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8843  -18.1479    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5981  -17.7342    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 17 20  2  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 22 24  2  0     0  0
  6  1  1  0     0  0
 23 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  4  7  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 29 30  1  0     0  0
  3  4  2  0     0  0
 30 31  1  0     0  0
 15 16  2  0     0  0
 30 32  2  0     0  0
 16 11  1  0     0  0
 21 33  1  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 34 14  1  0     0  0
 11 17  1  0     0  0
 31 35  1  0     0  0
 35 36  1  0     0  0
 36  1  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
5.29115436195182

$$$$

          11280714542D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    6.6125   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3500   -4.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2792   -1.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2667   -2.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9792   -3.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -3.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7417   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -7.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -7.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -0.5792    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3083   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.9750    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7417   -3.6542    0.0000 H   0  0  0  0  0  0           0  0  0
    3.2667   -3.6625    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 17  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  5  1  0     0  0
 17 34  1  1     0  0
 18 13  1  0     0  0
 19 22  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25 36  1  0     0  0
 26 14  1  0     0  0
 27 11  2  0     0  0
 28  2  1  0     0  0
 29 13  2  0     0  0
 30 38  1  0     0  0
 31 20  1  0     0  0
 32 20  2  0     0  0
 33 25  2  0     0  0
 34 37  1  0     0  0
 35 30  2  0     0  0
 36 41  1  0     0  0
 37 39  1  0     0  0
 38 21  1  0     0  0
 39 25  1  0     0  0
  4 40  1  1     0  0
 41 31  1  0     0  0
  9 42  1  1     0  0
 34 43  1  6     0  0
 14 44  1  1     0  0
  7 45  1  6     0  0
  8 46  1  6     0  0
  5 12  2  0     0  0
 19  8  1  0     0  0
  7 10  1  0     0  0
 18 14  1  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.95860731484177

><pIC50 value against TTDR01224>
7.65757731917779

$$$$

  SciTegic12011113542D

 25 26  0  0  0  0            999 V2000
    4.2625   -5.8583    0.0000 O   0  0
    4.6792   -6.5750    0.0000 S   0  0
    5.0915   -5.8558    0.0000 O   0  0
   -1.0264   -8.2416    0.0000 C   0  0
   -1.0276   -9.0690    0.0000 N   0  0
   -0.3128   -9.4819    0.0000 C   0  0
    0.4037   -9.0998    0.0000 N   0  0
    0.4008   -8.2380    0.0000 C   0  0
   -0.3146   -7.8289    0.0000 N   0  0
   -1.7410   -7.8293    0.0000 N   0  0
   -2.4554   -8.2420    0.0000 C   0  0
   -3.1699   -7.8296    0.0000 C   0  0
    1.1137   -7.8228    0.0000 N   0  0
    1.8297   -8.2326    0.0000 C   0  0
    2.5427   -7.8174    0.0000 C   0  0
    3.2607   -8.2327    0.0000 C   0  0
    3.9731   -7.8182    0.0000 C   0  0
    3.9705   -6.9923    0.0000 C   0  0
    3.2494   -6.5827    0.0000 C   0  0
    2.5399   -6.9996    0.0000 C   0  0
    5.3994   -6.9851    0.0000 N   0  0
   -3.8843   -8.2423    0.0000 C   0  0
   -4.5989   -7.8300    0.0000 O   0  0
   -3.8841   -9.0673    0.0000 O   0  0
   -0.3130  -10.3069    0.0000 Cl  0  0
  8 13  1  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  4 10  1  0
 19 20  2  0
 20 15  1  0
 18  2  1  0
  5  6  1  0
  2 21  1  0
 10 11  1  0
 12 22  1  0
 22 23  1  0
 11 12  1  0
 22 24  2  0
  6  7  2  0
  6 25  1  0
M  END

><pIC50 value against TTDS00306>
6.58838029403677

><pIC50 value against TTDR01224>
5.62708799702989

$$$$

  SciTegic01091216402D

 63 66  0  0  0  0            999 V2000
    0.7333    0.9625    0.0000 O   0  0
    1.1500    0.2458    0.0000 S   0  0
    1.5623    0.9650    0.0000 O   0  0
    4.5917    4.3083    0.0000 O   0  0
    5.3083    3.8958    0.0000 S   0  0
    5.3072    4.7273    0.0000 O   0  0
    4.0749    1.7569    0.0000 C   0  0
    4.8982    1.7557    0.0000 C   0  0
    5.3089    2.4670    0.0000 C   0  0
    4.8977    3.1798    0.0000 C   0  0
    4.0713    3.1770    0.0000 C   0  0
    3.6642    2.4652    0.0000 C   0  0
    3.6622    1.0423    0.0000 N   0  0
    2.8374    1.0469    0.0000 C   0  0
    2.5794    0.2644    0.0000 C   0  0
    3.2440   -0.2246    0.0000 N   0  0
    3.9136    0.2573    0.0000 N   0  0
    1.8710   -0.1584    0.0000 C   0  0
    0.4422   -0.1791    0.0000 C   0  0  2  0  0  0
   -0.2807    0.2277    0.0000 O   0  0
   -0.9871   -0.1916    0.0000 C   0  0  1  0  0  0
   -0.9794   -1.0169    0.0000 C   0  0  2  0  0  0
   -0.2591   -1.4212    0.0000 C   0  0  1  0  0  0
    0.4534   -1.0001    0.0000 C   0  0  1  0  0  0
   -0.2499   -2.2461    0.0000 O   0  0
   -1.7059    0.2133    0.0000 C   0  0
    1.1728   -1.4041    0.0000 O   0  0
   -1.6894   -1.4370    0.0000 O   0  0
    1.1826   -2.2290    0.0000 C   0  0
    1.9019   -2.6330    0.0000 C   0  0
    0.4730   -2.6500    0.0000 O   0  0
   -0.9598   -2.6665    0.0000 C   0  0
   -0.9506   -3.4915    0.0000 C   0  0
   -1.6788   -2.2620    0.0000 O   0  0
   -2.4082   -1.0322    0.0000 C   0  0  1  0  0  0
   -1.7148    1.0382    0.0000 O   0  0
    6.1341    3.8962    0.0000 N   0  0
   -2.4149   -0.2096    0.0000 O   0  0
   -3.1297    0.1952    0.0000 C   0  0  1  0  0  0
   -3.8422   -0.2215    0.0000 C   0  0  2  0  0  0
   -3.8353   -1.0474    0.0000 C   0  0  1  0  0  0
   -3.1159   -1.4567    0.0000 C   0  0  1  0  0  0
   -1.0048    1.4584    0.0000 C   0  0
   -1.0136    2.2833    0.0000 C   0  0
   -0.2859    1.0535    0.0000 O   0  0
   -1.6958   -0.6125    0.0000 H   0  0
   -3.1064   -2.2817    0.0000 O   0  0
   -3.8161   -2.7024    0.0000 C   0  0
   -3.8066   -3.5273    0.0000 C   0  0
   -4.5353   -2.2981    0.0000 O   0  0
   -4.5467   -1.4652    0.0000 O   0  0
   -5.2642   -1.0579    0.0000 C   0  0
   -5.9756   -1.4756    0.0000 C   0  0
   -5.2702   -0.2329    0.0000 O   0  0
   -4.5595    0.1860    0.0000 O   0  0
   -4.5652    1.0110    0.0000 C   0  0
   -5.2825    1.4185    0.0000 C   0  0
   -3.8536    1.4285    0.0000 O   0  0
   -3.1354    1.0201    0.0000 C   0  0
   -2.4238    1.4376    0.0000 O   0  0
   -2.4296    2.2626    0.0000 C   0  0
   -1.7180    2.6800    0.0000 O   0  0
   -3.1469    2.6701    0.0000 C   0  0
 29 31  2  0
 15 16  1  0
 25 32  1  0
 16 17  2  0
 32 33  1  0
 17 13  1  0
 32 34  2  0
  9 10  2  0
 28 35  1  0
 15 18  1  0
 26 36  1  0
 10  5  1  0
 18  2  1  0
  5 37  1  0
 35 38  1  0
  3  2  2  0
 19  2  1  1
 19 20  1  0
 10 11  1  0
  5  4  2  0
 35 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 11 12  2  0
 36 43  1  0
 12  7  1  0
 43 44  1  0
  6  5  2  0
 43 45  2  0
 19 24  1  0
 35 46  1  1
 20 21  1  0
 42 47  1  6
 21 22  1  0
 47 48  1  0
 22 23  1  0
 48 49  1  0
 23 24  1  0
 48 50  2  0
  7 13  1  0
 41 51  1  1
 23 25  1  1
 51 52  1  0
 13 14  1  0
 52 53  1  0
 21 26  1  1
 52 54  2  0
  7  8  2  0
 40 55  1  6
 24 27  1  6
 55 56  1  0
 56 57  1  0
 22 28  1  6
 56 58  2  0
  8  9  1  0
 39 59  1  1
 27 29  1  0
 59 60  1  0
  2  1  2  0
 60 61  1  0
 29 30  1  0
 61 62  2  0
 14 15  2  0
 61 63  1  0
M  END

><pIC50 value against TTDS00306>
7.35163998901907

><pIC50 value against TTDR01224>
6.73518217699046

$$$$

          11280715302D 1   1.00000     0.00000     0

 43 43  0     0  0            999 V2000
    4.1250   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -4.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3125   -4.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -3.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5042   -3.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2792   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7542   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5917   -5.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3375   -6.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2917   -6.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7875   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -5.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -2.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -5.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -6.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7625   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4917   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1792   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -4.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5250   -4.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9375   -4.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7375   -3.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667   -3.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6792   -4.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1292   -4.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7417   -3.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6542   -2.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8667   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9167   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -3.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9292   -2.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2000   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -2.2375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2667   -1.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7792   -1.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7375   -5.6292    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  4  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 13 15  1  0     0  0
 14  8  1  0     0  0
 15 12  2  0     0  0
 16 17  1  0     0  0
 17 38  1  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 10  2  0     0  0
 22  9  1  0     0  0
 23  1  1  0     0  0
 24  1  1  0     0  0
 25  2  1  0     0  0
 26  2  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31  5  1  0     0  0
 32  5  1  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35 10  1  0     0  0
 36  8  1  0     0  0
 37  8  1  0     0  0
 38 43  1  0     0  0
 39 17  2  0     0  0
 40 14  1  0     0  0
 41 14  1  0     0  0
 42 14  1  0     0  0
 43 22  1  0     0  0
 13  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280715482D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   -0.0958   -0.8417    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0833   -1.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8958   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5000   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6750   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8000   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.2167    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  4  2  0     0  0
  7  5  2  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
  7  8  1  0     0  0
 14  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.36051351073141

><pIC50 value against TTDR01224>
6.27572413039921

$$$$

          11280715232D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   11.8292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -6.2917    0.0000 S   0  0  0  0  0  0           0  0  0
   10.4917   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6167   -6.0667    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5792   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7542   -5.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7375   -6.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0667   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8667   -6.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1750   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -6.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6417   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0667   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3542   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -4.4417    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  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 16  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 19  1  0     0  0
 19 11  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.55284196865778

$$$$

          11280715292D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.1042   -6.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5042   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -6.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -6.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5542   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8875   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6792   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2792   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2542   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8792   -6.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250   -5.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4792   -7.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2167   -7.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2542   -5.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5792   -6.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3375   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 28  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 31  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  6  2  0     0  0
 19  6  2  0     0  0
 20  6  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25  9  1  0     0  0
 26 10  1  0     0  0
 27 33  2  0     0  0
 28 35  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 34  2  0     0  0
 32 29  2  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
 35 26  2  0     0  0
 27 12  1  0     0  0
  7  9  2  0     0  0
 15 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.90308998699194

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    9.9917   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -8.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0292  -13.1667    0.0000 N   0  3  0  0  0  0           0  0  0
   10.1750  -10.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    9.4667  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -9.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8542  -10.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4667  -11.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167  -12.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -13.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625  -11.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125  -13.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542  -12.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125  -13.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167  -14.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -8.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1500   -9.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0542   -8.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417  -11.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000  -14.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -11.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500  -14.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -15.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750  -14.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667  -14.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125  -15.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -15.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 15  2  0     0  0
 14 12  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  2  1  0     0  0
 24 12  2  0     0  0
 25 13  1  0     0  0
 26 10  1  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
  8  5  2  0     0  0
 16 13  1  0     0  0
 30 32  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
6.68824613894425

$$$$

          11280714532D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    1.2500   -4.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -4.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5167   -4.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8042   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4125   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -6.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -5.0792    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  2  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8 20  1  0     0  0
  9 21  1  0     0  0
 10 22  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13 24  1  0     0  0
 14  4  1  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  8  2  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25  9  1  0     0  0
 26  8  1  0     0  0
 27 10  1  0     0  0
 28  2  1  0     0  0
 29 28  2  0     0  0
 30 29  1  0     0  0
 30 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.63827216398241

><pIC50 value against TTDR01224>
5

$$$$

  SciTegic01161211263D

 27 29  0  0  0  0            999 V2000
    6.9291  -12.1391    0.0000 C   0  0
    6.9270  -12.9641    0.0000 C   0  0
    7.6417  -13.3785    0.0000 C   0  0
    8.3587  -12.9679    0.0000 C   0  0
    8.3609  -12.1429    0.0000 C   0  0
    7.6461  -11.7285    0.0000 C   0  0
    4.7781  -15.8472    0.0000 C   0  0
    4.7759  -16.6722    0.0000 C   0  0
    5.4865  -17.0866    0.0000 C   0  0
    5.4909  -15.4366    0.0000 C   0  0
    6.2056  -15.8510    0.0000 C   0  0
    6.2035  -16.6760    0.0000 C   0  0
    6.9141  -17.0903    0.0000 O   0  0
    7.6310  -16.6797    0.0000 C   0  0
    7.6332  -15.8547    0.0000 C   0  0
    6.9184  -15.4403    0.0000 C   0  0
    8.3458  -17.0941    0.0000 O   0  0
    6.9206  -14.6153    0.0000 C   0  0
    6.2100  -14.2010    0.0000 C   0  0
    5.4930  -14.6116    0.0000 O   0  0
    6.2185  -11.7248    0.0000 S   0  0
    5.8041  -12.4395    0.0000 O   0  0
    6.6329  -11.0142    0.0000 O   0  0
    4.0600  -17.0822    0.0000 O   0  0
    3.3470  -16.6672    0.0000 C   0  0
    6.2122  -13.3760    0.0000 N   0  0
    5.5038  -11.3104    0.0000 N   0  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 21 22  2  0
 21 23  2  0
 21  1  1  0
  8 24  1  0
 24 25  1  0
  2  3  2  0
  3  4  1  0
 19 26  1  0
 26  2  1  0
 21 27  1  0
M  END

><pIC50 value against TTDS00306>
7.10237290870956

><pIC50 value against TTDR01224>
6.88272870434424

$$$$

          11290714372D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    6.7243   -2.9737    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7243   -3.8007    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4383   -4.2122    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1524   -3.8007    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1524   -2.9737    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4383   -2.5622    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8664   -4.2122    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4383   -5.0393    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0061   -4.2122    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8664   -2.5622    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5805   -2.9737    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2987   -2.5622    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0511   -2.8989    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6028   -2.2841    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1914   -1.5700    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3832   -1.7379    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5281   -0.8133    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3483   -0.7287    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6851    0.0279    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1974    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3772    0.6071    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0405   -0.1454    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5342    1.4483    0.0000 S   0  0  3  0  0  0           0  0  0
   11.7817    1.7851    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8709    2.2009    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2908    1.1116    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0118   -2.5619    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0122   -1.7390    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  4  7  1  6     0  0
  3  8  1  1     0  0
  2  9  1  1     0  0
  5 10  1  1     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 15 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 20 23  1  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
 23 26  2  0     0  0
  1 27  1  1     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR01224>
5.32790214206428

$$$$

  SciTegic01091216402D

 29 31  0  0  0  0            999 V2000
    0.4875   -4.0708    0.0000 O   0  0
    1.2042   -4.4833    0.0000 S   0  0
    1.2031   -3.6564    0.0000 O   0  0
   -0.0292   -6.6223    0.0000 C   0  0
    0.7940   -6.6234    0.0000 C   0  0
    1.2048   -5.9122    0.0000 C   0  0
    0.7935   -5.1994    0.0000 C   0  0
   -0.0328   -5.2022    0.0000 C   0  0
   -0.4399   -5.9140    0.0000 C   0  0
   -0.4419   -7.3368    0.0000 N   0  0
   -1.2668   -7.3323    0.0000 C   0  0
   -1.5247   -8.1147    0.0000 C   0  0
   -0.8601   -8.6038    0.0000 N   0  0
   -0.1905   -8.1219    0.0000 N   0  0
   -2.2331   -8.5376    0.0000 C   0  0
   -2.9535   -8.1355    0.0000 S   0  0
   -3.6619   -8.5583    0.0000 C   0  0  2  0  0  0
   -4.3849   -8.1514    0.0000 O   0  0
   -5.0912   -8.5707    0.0000 C   0  0  1  0  0  0
   -5.0835   -9.3960    0.0000 C   0  0  1  0  0  0
   -4.3633   -9.8003    0.0000 C   0  0  1  0  0  0
   -3.6507   -9.3793    0.0000 C   0  0  1  0  0  0
   -4.3541  -10.6253    0.0000 O   0  0
   -5.8101   -8.1659    0.0000 C   0  0
   -2.9314   -9.7833    0.0000 O   0  0
   -5.7935   -9.8162    0.0000 O   0  0
   -5.8190   -7.3410    0.0000 O   0  0
   -1.7484   -6.6624    0.0000 I   0  0
    2.0299   -4.4830    0.0000 N   0  0
  7  8  1  0
 12 15  1  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 17 16  1  1
 17 18  1  0
  9  4  1  0
  3  2  2  0
  4 10  1  0
 10 11  1  0
  5  6  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  1
 12 13  1  0
 24 27  1  0
 13 14  2  0
 11 28  1  0
  7  2  1  0
 14 10  1  0
  2 29  1  0
M  END

><pIC50 value against TTDS00306>
7.97061622231479

><pIC50 value against TTDR01224>
6.92445303860747

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
   -1.2875    3.4583    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3833   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5167   -0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    3.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458    3.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2875   -0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3833   -2.2875    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2875    4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3833    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  4  3  1  6     0  0
  4  5  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  1  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 21  1  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.56863623584101

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    2.7792   -1.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8500   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542   -3.3000    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0667   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -4.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -4.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9 18  1  0     0  0
  3 10  1  1     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 26  2  0     0  0
 16  8  2  0     0  0
 17  1  1  0     0  0
 18 28  1  0     0  0
 19  4  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  7  1  0     0  0
 23  7  2  0     0  0
 24  6  1  0     0  0
 25 22  2  0     0  0
 26 23  1  0     0  0
 27  4  1  0     0  0
 28 24  1  0     0  0
 15 25  1  0     0  0
  2 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

          11280715482D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    4.6875   -3.9750    0.0000 Zn  0  0  0  0  0  0           0  0  0
    2.5042   -3.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1250   -4.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9625   -7.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9917   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -4.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.1500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -4.8000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1167   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3667   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6792   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 23  1  0     0  0
  9 22  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21 13  1  0     0  0
 22 41  1  0     0  0
 23 38  2  0     0  0
 24  1  1  0     0  0
 25  1  1  0     0  0
 26  3  1  0     0  0
 27  2  1  0     0  0
 28  8  2  0     0  0
 29  8  2  0     0  0
 30  9  2  0     0  0
 31  9  2  0     0  0
 32 13  2  0     0  0
 33 12  1  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 21  2  0     0  0
 37 20  1  0     0  0
 38 47  1  0     0  0
 39 48  1  0     0  0
 40 46  2  0     0  0
 41 49  2  0     0  0
 42 26  1  0     0  0
 43 27  1  0     0  0
 44 33  2  0     0  0
 45 32  1  0     0  0
 46 43  1  0     0  0
 47 43  2  0     0  0
 48 42  2  0     0  0
 49 42  1  0     0  0
 50 45  2  0     0  0
 51 44  1  0     0  0
 52 44  1  0     0  0
 53 45  1  0     0  0
 15  7  1  0     0  0
 14  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 39 22  2  0     0  0
 40 23  1  0     0  0
 37 51  2  0     0  0
 36 50  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.27572413039921

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.8417   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9750   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -9.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9750   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -9.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -6.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -9.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4042   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6 14  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 22  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 21 23  2  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
   -0.9875    2.4625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -1.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8625   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9875   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -2.0792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9875    3.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7000    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8625   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2750    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.5000    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
  4 16  1  6     0  0
 17  5  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 16  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

          11280715172D 1   1.00000     0.00000     0

 43 45  0     0  0            999 V2000
    7.0250  -11.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2917  -10.3542    0.0000 N   0  3  0  0  0  0           0  0  0
   11.1500  -11.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1417  -13.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5750   -9.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917  -11.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500  -11.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667  -11.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -10.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000  -11.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750  -11.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -12.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167  -10.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -14.6750    0.0000 O   0  5  0  0  0  0           0  0  0
   11.1417  -12.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417  -10.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -12.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250  -11.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9750  -11.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -9.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500  -11.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875  -11.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167  -10.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125  -11.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500  -11.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917  -10.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875  -11.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -9.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042  -11.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542  -12.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583  -11.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750  -11.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583  -12.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750  -12.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 12  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 10  1  0     0  0
 10 23  1  0     0  0
 11  1  1  0     0  0
 12 30  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  4  1  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23 32  1  0     0  0
 24  3  1  0     0  0
 25 10  2  0     0  0
 26  8  1  0     0  0
 27 11  2  0     0  0
 28 11  1  0     0  0
 29  7  1  0     0  0
 30 33  1  0     0  0
 31 34  2  0     0  0
 32 36  2  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 27  1  0     0  0
 37  5  1  0     0  0
 38  6  1  0     0  0
 39 26  1  0     0  0
 40 26  2  0     0  0
 41 40  1  0     0  0
 42 39  2  0     0  0
 43 42  1  0     0  0
 35 32  1  0     0  0
 31 12  1  0     0  0
 13  8  2  0     0  0
 41 43  2  0     0  0
M  CHG  2   2   1  17  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.6792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.8583    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3417   -1.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8792   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4417   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2083    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4833   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8083    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3958    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583    1.0583    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9917   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0708   -1.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0708    1.5458    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.6083    0.9833    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.6083   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.8958   -0.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9292    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.8083    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  1  1  0     0  0
  5  4  1  0     0  0
  6 15  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15 18  1  0     0  0
 16 23  1  0     0  0
 17  2  1  0     0  0
 18 16  2  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23 33  1  0     0  0
 24 16  1  0     0  0
 25  3  1  0     0  0
 26 10  1  0     0  0
 27  9  1  0     0  0
 28 11  1  0     0  0
 29 12  1  0     0  0
 30 13  1  0     0  0
 31 17  2  0     0  0
 32 17  1  0     0  0
 33 34  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
  5 14  2  0     0  0
 35 33  2  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
9.15490195998574

$$$$

          11280715312D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    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  2  0     0  0
  5  1  2  0     0  0
  6 14  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 18  1  0     0  0
 10  9  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 20  1  0     0  0
 19 11  1  0     0  0
 20 19  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.0542    0.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6375   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -2.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3292    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7667   -0.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3625   -3.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7792   -2.3125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  1  1  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22  8  2  0     0  0
 23 11  2  0     0  0
 24 22  1  0     0  0
 25 24  2  0     0  0
 23 25  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.35654732351381

><pIC50 value against TTDR01224>
5.75696195131371

$$$$

          11280714532D 1   1.00000     0.00000     0

 46 47  0     0  0            999 V2000
   10.4292   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9542   -1.8625    0.0000 S   0  0  0  0  0  0           0  0  0
    9.4667   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7833   -2.6625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0083   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2500   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -3.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6542   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8125   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8500   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3625   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8625   -2.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -4.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.5375    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 12  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 13  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 29  1  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20  8  2  0     0  0
 21 34  1  0     0  0
 22 33  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 30  1  0     0  0
 26 41  1  0     0  0
 27 15  2  0     0  0
 28 16  2  0     0  0
 29 26  1  0     0  0
 30 16  1  0     0  0
 31 22  2  0     0  0
 32 21  2  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35 14  1  0     0  0
 36 13  1  0     0  0
 37 21  1  0     0  0
 38 22  1  0     0  0
 39 44  1  0     0  0
 40 45  1  0     0  0
 41 43  1  0     0  0
 42 25  1  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
 45 46  1  0     0  0
 46 39  1  0     0  0
 14  5  1  0     0  0
  2  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.95860731484177

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

  CDK    9/16/09,9:49

 24 26  0  0  0  0  0  0  0  0999 V2000
   16.0948  -24.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6885  -24.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1080  -25.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9377  -25.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3418  -24.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9157  -24.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1667  -24.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6616  -25.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4418  -25.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4279  -24.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6391  -24.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8636  -24.8721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0340  -24.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8664  -25.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8653  -24.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0831  -23.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8429  -24.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5016  -23.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4017  -22.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375  -22.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9820  -23.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9421  -25.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0601  -22.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8198  -22.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.93181413825384

><pIC50 value against TTDR01224>
5.23657200643706

$$$$

  SciTegic12011114242D

 17 18  0  0  0  0            999 V2000
   15.4596   -5.0273    0.0000 C   0  0
   15.4585   -5.8544    0.0000 N   0  0
   16.1730   -6.2671    0.0000 C   0  0
   16.8891   -5.8539    0.0000 C   0  0
   16.8863   -5.0237    0.0000 C   0  0
   16.1712   -4.6147    0.0000 C   0  0
   17.6041   -6.2651    0.0000 S   0  0
   18.3176   -5.8517    0.0000 N   0  0
   17.1854   -6.9767    0.0000 O   0  0
   18.0101   -6.9767    0.0000 O   0  0
   17.5964   -4.6087    0.0000 N   0  0
   18.3120   -5.0206    0.0000 C   0  0
   19.0226   -4.6090    0.0000 C   0  0
   19.0238   -3.7840    0.0000 C   0  0
   18.3081   -3.3722    0.0000 C   0  0
   17.5914   -3.7853    0.0000 C   0  0
   19.7379   -3.3717    0.0000 O   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 11 12  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  5 11  1  0
  7  8  1  0
 14 17  2  0
M  END

><pIC50 value against TTDS00306>
7.00744648216786

><pIC50 value against TTDR01224>
5.21324857785444

$$$$

  SciTegic01161211222D

 20 21  0  0  0  0            999 V2000
    2.6520   -2.4290    0.0000 C   0  0
    3.3171   -2.9152    0.0000 S   0  0
    3.9853   -2.4330    0.0000 C   0  0
    3.7329   -1.6484    0.0000 N   0  0
    2.9091   -1.6461    0.0000 N   0  0
    4.7036   -2.8395    0.0000 S   0  0
    4.7110   -3.6653    0.0000 N   0  0
    5.0671   -2.0952    0.0000 O   0  0
    5.4409   -3.2033    0.0000 O   0  0
    1.9401   -2.8460    0.0000 N   0  0
    1.2222   -2.4384    0.0000 S   0  0
    0.5100   -2.8562    0.0000 C   0  0
    0.6306   -1.8474    0.0000 O   0  0
    1.8024   -1.8474    0.0000 O   0  0
   -0.2040   -2.4471    0.0000 C   0  0
   -0.9158   -2.8642    0.0000 C   0  0
   -0.9104   -3.6908    0.0000 C   0  0
   -0.1873   -4.0984    0.0000 C   0  0
    0.5213   -3.6788    0.0000 C   0  0
   -1.6219   -4.1097    0.0000 N   0  0
  1 10  1  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  3  6  1  0
 11 13  2  0
 11 14  2  0
  6  7  1  0
 12 15  2  0
  2  3  1  0
 15 16  1  0
  6  8  2  0
 16 17  2  0
  3  4  2  0
 17 18  1  0
  6  9  2  0
 18 19  2  0
 19 12  1  0
  4  5  1  0
 17 20  1  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

          11280715312D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    6.2667   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4125   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3000   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3 14  1  0     0  0
  4  5  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  7  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 21  1  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  1  1  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22  9  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25  8  1  0     0  0
 26 15  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
 23 21  2  0     0  0
  4 15  1  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.32790214206428

$$$$

          11280714522D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.2000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -4.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5417   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5417   -4.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1125   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -4.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 23  1  0     0  0
 15  6  2  0     0  0
 16 10  2  0     0  0
 17 14  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 24  1  0     0  0
 21 22  1  0     0  0
 22 10  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
  5  6  1  0     0  0
 12 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.2518119729938

$$$$

  SciTegic01161211252D

 36 37  0  0  0  0            999 V2000
   16.5111    1.3584    0.0000 C   0  0
   16.5099    0.5310    0.0000 C   0  0
   17.2247    0.1181    0.0000 C   0  0
   17.9412    0.5315    0.0000 C   0  0
   17.9383    1.3620    0.0000 C   0  0
   17.2229    1.7711    0.0000 C   0  0
   15.7965    1.7707    0.0000 C   0  0
   15.0821    1.3580    0.0000 N   0  0
   18.6563    0.1201    0.0000 S   0  0
   19.3701    0.5337    0.0000 N   0  0
   18.2375   -0.5917    0.0000 O   0  0
   19.0625   -0.5917    0.0000 O   0  0
   14.3676    1.7704    0.0000 S   0  0
   13.6532    1.3577    0.0000 C   0  0  2  0  0  0
   12.9372    1.7772    0.0000 O   0  0
   12.2250    1.3680    0.0000 C   0  0  1  0  0  0
   12.2209    0.5427    0.0000 C   0  0  2  0  0  0
   12.9353    0.1281    0.0000 C   0  0  1  0  0  0
   13.6538    0.5390    0.0000 C   0  0  1  0  0  0
   14.3675    0.1252    0.0000 O   0  0
   11.5050    0.1327    0.0000 O   0  0
   12.9327   -0.6969    0.0000 O   0  0
   11.5119    1.7830    0.0000 C   0  0
   11.5149    2.6080    0.0000 O   0  0
   10.8019    3.0231    0.0000 C   0  0
   10.8048    3.8480    0.0000 C   0  0
   10.0859    2.6131    0.0000 O   0  0
   10.7920    0.5477    0.0000 C   0  0
   10.0760    0.1378    0.0000 C   0  0
   10.7949    1.3727    0.0000 O   0  0
   12.2169   -1.1071    0.0000 C   0  0
   12.2143   -1.9321    0.0000 C   0  0
   11.5037   -0.6923    0.0000 O   0  0
   14.3661   -0.6998    0.0000 C   0  0
   15.0799   -1.1135    0.0000 C   0  0
   13.6509   -1.1110    0.0000 O   0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  8 13  1  0
 25 27  2  0
  1  2  2  0
 21 28  1  0
 14 13  1  1
 28 29  1  0
 14 15  1  0
 28 30  2  0
  1  7  1  0
 22 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 20 34  1  0
  4  9  1  0
 34 35  1  0
 14 19  1  0
 34 36  2  0
M  END

><pIC50 value against TTDS00306>
7.82973828460504

><pIC50 value against TTDR01224>
5.38090666937326

$$$$

          11280715162D 1   1.00000     0.00000     0

 41 43  0     0  0            999 V2000
    9.8375   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -5.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9167   -4.4750    0.0000 N   0  3  0  0  0  0           0  0  0
    9.8375   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -7.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1292   -5.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4375   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -6.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2042   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -8.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    4.2917   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2042   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12 19  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  5  1  0     0  0
 19 29  1  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  2  1  0     0  0
 24 11  1  0     0  0
 25 19  2  0     0  0
 26 10  2  0     0  0
 27 15  1  0     0  0
 28 26  1  0     0  0
 29 35  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 27  1  0     0  0
 33 24  1  0     0  0
 34 24  2  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
 37 31  1  0     0  0
 38 30  1  0     0  0
 39 34  1  0     0  0
 40 33  2  0     0  0
 41 40  1  0     0  0
 10  7  1  0     0  0
 28 27  2  0     0  0
 13 11  1  0     0  0
 39 41  2  0     0  0
M  CHG  2   3   1  18  -1
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
8

$$$$

          11280715302D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    2.4417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2250   -4.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0250   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5125   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1917   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -5.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2042   -3.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -3.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4417   -6.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5667   -5.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2125   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 26  2  0     0  0
 13 29  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  3  1  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 32  2  0     0  0
 26 34  1  0     0  0
 27 10  1  0     0  0
 28 31  1  0     0  0
 29 33  2  0     0  0
 30 11  1  0     0  0
 31 27  2  0     0  0
 32 30  1  0     0  0
 33 27  1  0     0  0
 34 30  2  0     0  0
  9  8  1  0     0  0
 25 12  1  0     0  0
 13 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
5.18045606445813

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    0.2625    3.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4375   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5625    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2625    3.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.4625   -3.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9917    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 18 19  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
7.1249387366083

$$$$

  CDK    9/16/09,9:49

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.8643    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.6998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265   -0.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    0.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -2.0396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.2216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -1.2116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11  7  1  0  0  0  0 
 22 24  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.08092190762393

><pIC50 value against TTDR01224>
5.25963731050576

$$$$

          11280714532D 1   1.00000     0.00000     0

 52 55  0     0  0            999 V2000
   11.8417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1375   -1.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3292   -1.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3667   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1000   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -2.2917    0.0000 S   0  0  0  0  0  0           0  0  0
   11.2542   -2.2917    0.0000 S   0  0  0  0  0  0           0  0  0
   11.1375   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6625   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6125   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4292   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -5.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0542   -5.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4542   -6.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9500   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -6.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -7.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1125   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -4.6917    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 13  2  0     0  0
 11 31  2  0     0  0
 12  6  1  0     0  0
 13 37  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19 33  1  0     0  0
 20 34  1  0     0  0
 21 45  1  0     0  0
 22 36  1  0     0  0
 23  4  1  0     0  0
 24  3  1  0     0  0
 25 40  1  0     0  0
 26 35  1  0     0  0
 27 19  2  0     0  0
 28 20  2  0     0  0
 29 22  2  0     0  0
 30 21  2  0     0  0
 31 44  1  0     0  0
 32 12  2  0     0  0
 33 25  1  0     0  0
 34 26  1  0     0  0
 35 21  1  0     0  0
 36 25  1  0     0  0
 37 47  1  0     0  0
 38 14  1  0     0  0
 39 26  1  0     0  0
 40 39  1  0     0  0
 41 20  1  0     0  0
 42 19  1  0     0  0
 43 32  1  0     0  0
 44 37  2  0     0  0
 45 50  1  0     0  0
 46 22  1  0     0  0
 47 52  1  0     0  0
 48 38  1  0     0  0
 49 46  1  0     0  0
 50 51  1  0     0  0
 51 48  1  0     0  0
 52 49  1  0     0  0
  9 12  1  0     0  0
 38 43  2  0     0  0
 11 10  1  0     0  0
  5  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.60205999132796

$$$$

          11280715142D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    3.2375    1.4875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8042    3.9833    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0875    2.7458    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
    1.8042    0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792    3.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292    3.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042    4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3750    0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333    0.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1000   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7708   -0.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3333   -3.0417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7708   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3667    3.1708    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  3  2  0     0  0
  7  3  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  4  1  0     0  0
 13 17  1  0     0  0
 14 13  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  2  1  0     0  0
 23  1  1  0     0  0
 24 13  2  0     0  0
 25  6  1  0     0  0
 26  7  1  0     0  0
 27  8  1  0     0  0
 28  9  1  0     0  0
 29 10  1  0     0  0
 30 15  1  0     0  0
  5 15  2  0     0  0
  8 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.13076828026902

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    8.8250   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -3.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3417   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3417   -4.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6417   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7000   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12 15  1  0     0  0
 13  7  2  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16 10  2  0     0  0
 17  6  1  0     0  0
 18 12  2  0     0  0
 19 10  1  0     0  0
 20 17  2  0     0  0
 21 22  1  0     0  0
 22 12  1  0     0  0
  5  6  2  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

  SciTegic05161214222D

 37 38  0  0  0  0            999 V2000
    1.6736  -14.7000    0.0000 C   0  0
    1.6724  -15.5273    0.0000 C   0  0
    2.3872  -15.9402    0.0000 C   0  0
    3.1037  -15.5269    0.0000 C   0  0
    3.1008  -14.6963    0.0000 C   0  0
    2.3854  -14.2872    0.0000 C   0  0
    0.9590  -14.2876    0.0000 N   0  0
    0.2446  -14.7003    0.0000 C   0  0
   -0.4699  -14.2880    0.0000 N   0  0
    0.2448  -15.5253    0.0000 S   0  0
    3.8188  -15.9382    0.0000 S   0  0
    4.5326  -15.5246    0.0000 N   0  0
    3.4000  -16.6500    0.0000 O   0  0
    4.2250  -16.6500    0.0000 O   0  0
   -0.4701  -13.4630    0.0000 C   0  0  2  0  0  0
    0.2477  -13.0462    0.0000 O   0  0
    0.2494  -12.2248    0.0000 C   0  0  1  0  0  0
   -0.4633  -11.8086    0.0000 C   0  0  1  0  0  0
   -1.1795  -12.2201    0.0000 C   0  0  1  0  0  0
   -1.1830  -13.0477    0.0000 C   0  0  1  0  0  0
   -1.8991  -13.4573    0.0000 O   0  0
   -1.8927  -11.8053    0.0000 O   0  0
   -0.4604  -10.9836    0.0000 O   0  0
    0.9654  -11.8149    0.0000 C   0  0
    1.6784  -12.2299    0.0000 O   0  0
   -2.6119  -13.0419    0.0000 C   0  0
   -3.3280  -13.4515    0.0000 O   0  0
   -2.6085  -12.2169    0.0000 C   0  0
   -1.8900  -10.9803    0.0000 C   0  0
    1.6754  -13.0549    0.0000 C   0  0
    2.3885  -13.4699    0.0000 O   0  0
    0.9595  -13.4649    0.0000 C   0  0
    0.2556  -10.5737    0.0000 C   0  0
    0.2585   -9.7487    0.0000 O   0  0
    0.9686  -10.9887    0.0000 C   0  0
   -1.1743  -10.5701    0.0000 O   0  0
   -2.6032  -10.5656    0.0000 C   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  4 11  1  0
 18 23  1  1
  5  6  2  0
 17 24  1  1
 11 12  1  0
 24 25  1  0
  6  1  1  0
 21 26  1  0
 11 13  2  0
 26 27  2  0
  1  2  2  0
 26 28  1  0
 11 14  2  0
 22 29  1  0
  1  7  1  0
 25 30  1  0
 15  9  1  1
 30 31  2  0
 15 16  1  0
 30 32  1  0
  3  4  2  0
 23 33  1  0
  7  8  1  0
 33 34  2  0
 33 35  1  0
  8  9  1  0
 29 36  2  0
  4  5  1  0
 29 37  1  0
M  END

><pIC50 value against TTDS00306>
6.28066871301627

><pIC50 value against TTDR01224>
5.17327747983101

$$$$

  SciTegic01161211242D

 19 20  0  0  0  0            999 V2000
   -1.9306    1.5375    0.0000 C   0  0
   -1.9318    0.7102    0.0000 C   0  0
   -1.2169    0.2973    0.0000 C   0  0
   -1.2187    1.9503    0.0000 C   0  0
   -0.5034    1.5412    0.0000 C   0  0
   -0.5046    0.7081    0.0000 C   0  0
    0.2123    0.2928    0.0000 O   0  0
    0.9350    0.7060    0.0000 C   0  0
    0.9362    1.5391    0.0000 C   0  0
    0.2147    1.9590    0.0000 C   0  0
    1.6483    0.2915    0.0000 O   0  0
   -2.6466    0.2982    0.0000 O   0  0
   -3.3607    0.7113    0.0000 C   0  0
   -2.6452    1.9499    0.0000 C   0  0  1  0  0  0
   -2.6454    2.7749    0.0000 O   0  0
   -3.3595    1.5372    0.0000 C   0  0
   -4.0741    1.9495    0.0000 C   0  0
   -4.7885    1.5369    0.0000 C   0  0
   -4.0743    2.7745    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5  6  1  0
  8 11  2  0
  2 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
  1 14  1  0
  1  2  2  0
 14 15  1  6
  5  4  2  0
 14 16  1  0
  4  1  1  0
 16 17  1  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 17 19  1  0
M  END

><pIC50 value against TTDS00306>
7.22914798835786

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    5.4875  -12.5000    0.0000 N   0  3  0  0  0  0           0  0  0
    3.3375   -8.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2042  -12.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875  -11.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -12.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250  -11.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125  -12.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375  -12.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.1667   -8.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -8.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -7.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875  -13.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875  -11.2625    0.0000 I   0  0  0  0  0  0           0  0  0
    4.7667  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167  -13.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625  -11.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917  -14.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -11.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625  -10.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792  -11.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 34 36  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
6.20760831050175

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.1500   -5.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3292   -2.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7917   -3.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3167   -3.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0292   -4.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5542   -4.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5667   -2.4750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8000   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.4875    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3667   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -6.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -1.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.8625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3250   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -5.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0292   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.6750    0.0000 H   0  0  0  0  0  0           0  0  0
    4.3042   -4.6792    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0250   -5.9917    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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20 14  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  7 31  1  6     0  0
 32 20  1  0     0  0
 33 16  1  0     0  0
  2 34  1  1     0  0
 35 17  1  0     0  0
 36 35  1  0     0  0
  5 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  3 40  1  6     0  0
  4 41  1  6     0  0
 11 42  1  1     0  0
 15 16  2  0     0  0
 13  4  1  0     0  0
  3  6  1  0     0  0
 24 11  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
6.10790539730952

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.1042   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -3.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8292   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.4089353929735

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

  SciTegic01161211252D

 16 17  0  0  0  0            999 V2000
   -1.0098  -14.5708    0.0000 C   0  0
   -1.0109  -15.3982    0.0000 N   0  0
   -0.2961  -15.8110    0.0000 C   0  0
    0.4203  -15.3977    0.0000 C   0  0
    0.4175  -14.5672    0.0000 C   0  0
   -0.2979  -14.1580    0.0000 C   0  0
    1.1304  -14.1520    0.0000 S   0  0
    1.1355  -15.8091    0.0000 S   0  0
    1.8493  -15.3954    0.0000 N   0  0
    0.7167  -16.5208    0.0000 O   0  0
    1.5417  -16.5208    0.0000 O   0  0
    1.1273  -13.3270    0.0000 C   0  0
    1.7950  -12.8374    0.0000 S   0  0
    1.5371  -12.0537    0.0000 N   0  0
    0.7121  -12.0568    0.0000 N   0  0
    0.4601  -12.8424    0.0000 N   0  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
 15 16  1  0
  6  1  1  0
 13 14  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
 12 13  1  0
 14 15  2  0
 16 12  2  0
M  END

><pIC50 value against TTDS00306>
7.24488773360493

><pIC50 value against TTDR01224>
5.17587416608345

$$$$

  SciTegic01181116592D

 36 39  0  0  0  0            999 V2000
   16.2194   -1.2250    0.0000 C   0  0
   16.2182   -2.0523    0.0000 C   0  0
   16.9331   -2.4652    0.0000 C   0  0
   17.6495   -2.0519    0.0000 C   0  0
   17.6466   -1.2213    0.0000 C   0  0
   16.9313   -0.8122    0.0000 C   0  0
   16.9293    0.0127    0.0000 N   0  0
   17.5953    0.4997    0.0000 C   0  0
   17.3384    1.2836    0.0000 C   0  0
   16.5129    1.2811    0.0000 C   0  0
   16.2605    0.4957    0.0000 C   0  0
   18.3807    0.2471    0.0000 C   0  0
   17.7455    2.0012    0.0000 C   0  0
   18.5705    2.0073    0.0000 N   0  0
   17.3277    2.7125    0.0000 O   0  0
   16.9329   -3.2902    0.0000 S   0  0
   17.6472   -3.7029    0.0000 N   0  0
   16.1292   -3.5000    0.0000 O   0  0
   16.7125   -4.0833    0.0000 O   0  0
   15.5509    0.0766    0.0000 C   0  0
   14.8336    0.4865    0.0000 C   0  0
   14.8487   -1.1635    0.0000 C   0  0
   15.5572   -0.7449    0.0000 C   0  0
   18.9776    2.7249    0.0000 C   0  0
   19.8026    2.7311    0.0000 C   0  0
   20.2097    3.4486    0.0000 N   0  0
   14.1267   -0.7555    0.0000 C   0  0
   14.1219    0.0680    0.0000 C   0  0
   21.0347    3.4548    0.0000 C   0  0
   19.7919    4.1650    0.0000 C   0  0
   13.4178   -1.1746    0.0000 C   0  0
   12.6999   -0.7658    0.0000 C   0  0
   11.9891   -1.1830    0.0000 C   0  0
   11.9949   -2.0088    0.0000 C   0  0
   12.7175   -2.4157    0.0000 C   0  0
   13.4254   -1.9961    0.0000 C   0  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 28  1  0
 10 11  2  0
 27 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  6  1  1  0
  9 13  1  0
 27 28  2  0
  7  8  1  0
 26 29  1  0
 13 14  1  0
 26 30  1  0
  1  2  2  0
 13 15  2  0
 31 32  2  0
  3  4  2  0
 32 33  1  0
  3 16  1  0
 33 34  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 36 31  1  0
 27 31  1  0
M  END

><pIC50 value against TTDS00306>
6.32330639037513

><pIC50 value against TTDR01224>
5.76045027915953

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    3.6125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5875   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6875   -5.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -5.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -7.1000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7042   -7.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5667   -7.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0667   -3.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4 12  2  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11  9  2  0     0  0
 12 14  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21  6  2  0     0  0
 22  2  1  0     0  0
 23  3  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 10  1  0     0  0
 28 11  1  0     0  0
 29 15  1  0     0  0
 11 10  1  0     0  0
  5 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
   -2.1833    3.5625    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2833   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1625   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208    3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5625   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0833    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  5  1  0     0  0
  3  4  1  6     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13 21  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18 13  2  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 13  1  0     0  0
 24  8  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.53760200210104

$$$$

  SciTegic01161211252D

 24 26  0  0  0  0            999 V2000
   19.3440  -11.9866    0.0000 C   0  0
   19.3428  -12.8145    0.0000 N   0  0
   20.0582  -13.2277    0.0000 C   0  0
   20.7751  -12.8140    0.0000 C   0  0
   20.7722  -11.9830    0.0000 C   0  0
   20.0564  -11.5736    0.0000 C   0  0
   21.4906  -13.2257    0.0000 S   0  0
   22.2049  -12.8118    0.0000 N   0  0
   21.0716  -13.9379    0.0000 O   0  0
   21.8971  -13.9379    0.0000 O   0  0
   21.4856  -11.5675    0.0000 N   0  0
   22.2021  -11.9776    0.0000 N   0  0
   22.9154  -11.5621    0.0000 C   0  0
   23.6302  -11.9757    0.0000 S   0  0
   23.6189  -10.3247    0.0000 S   0  0
   22.9091  -10.7417    0.0000 N   0  0
   24.3405  -10.7345    0.0000 C   0  0
   24.3419  -11.5595    0.0000 C   0  0
   25.0559  -11.9691    0.0000 C   0  0
   25.7692  -11.5546    0.0000 C   0  0
   25.7637  -10.7264    0.0000 N   0  0
   25.0490  -10.3207    0.0000 C   0  0
   23.1979   -9.6060    0.0000 O   0  0
   24.0234   -9.6060    0.0000 O   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
 14 18  1  0
  4  7  1  0
 17 15  1  0
  3  4  2  0
 15 16  1  0
 16 13  2  0
  7  8  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  5 11  1  0
 15 23  2  0
  5  6  2  0
 15 24  2  0
M  END

><pIC50 value against TTDS00306>
6.93181413825384

><pIC50 value against TTDR01224>
5.05060999335509

$$$$

  CDK    9/16/09,9:44

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.3517  -18.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659  -18.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0590  -17.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403  -16.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272  -17.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377  -18.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320  -16.1560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242  -15.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070  -16.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569  -16.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528  -21.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393  -22.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463  -23.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660  -23.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802  -23.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697  -22.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455  -21.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6563  -20.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275  -20.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794  -21.9242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6491  -19.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598  -19.4534    0.0000 C   0  0  0  0  0  0  0  0  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 
  4  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 11 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR01224>
7.07058107428571

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
    0.6324   -4.1919    0.0000 S   0  0
    0.6299   -3.3661    0.0000 O   0  0
   -0.0840   -3.7812    0.0000 O   0  0
   -4.7168   -4.9139    0.0000 C   0  0
   -5.1340   -5.6250    0.0000 C   0  0
   -4.7268   -6.3395    0.0000 C   0  0
   -3.9027   -6.3444    0.0000 C   0  0
   -3.4874   -5.6287    0.0000 C   0  0
   -3.8969   -4.9169    0.0000 C   0  0
   -2.6600   -5.6252    0.0000 C   0  0
   -1.8342   -5.6256    0.0000 C   0  0
   -1.0084   -5.6260    0.0000 C   0  0
   -0.6004   -6.3407    0.0000 C   0  0
    0.2246   -6.3415    0.0000 C   0  0
    0.6387   -5.6260    0.0000 C   0  0
    0.2217   -4.9083    0.0000 C   0  0
   -0.6020   -4.9111    0.0000 C   0  0
    1.4582   -4.1893    0.0000 N   0  0
   -5.1259   -4.1965    0.0000 F   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
M  END

><pIC50 value against TTDS00306>
5.66958622665081

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          11280714582D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    3.0250   -0.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4625   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9667   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -3.8375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3375   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4500   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 17  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 18  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
  6 12  1  1     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 26  2  0     0  0
 18 11  2  0     0  0
 19  1  1  0     0  0
 20  2  2  0     0  0
 21  3  2  0     0  0
  8 22  1  6     0  0
 23  9  2  0     0  0
 24 10  1  0     0  0
 25 10  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28  9  1  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 17 27  1  0     0  0
  7 14  1  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

  SciTegic01161211212D

 17 18  0  0  0  0            999 V2000
    7.1486    0.3750    0.0000 C   0  0
    7.1474   -0.4523    0.0000 C   0  0
    7.8622   -0.8652    0.0000 C   0  0
    8.5787   -0.4519    0.0000 C   0  0
    8.5758    0.3787    0.0000 C   0  0
    7.8604    0.7878    0.0000 C   0  0
    7.8620   -1.6902    0.0000 C   0  0
    7.8580    1.6128    0.0000 S   0  0
    8.5709    2.0274    0.0000 N   0  0
    7.4375    2.3333    0.0000 O   0  0
    7.0542    1.4042    0.0000 O   0  0
    9.2652    1.5825    0.0000 C   0  0
    9.9015    2.1076    0.0000 C   0  0
    9.5987    2.8751    0.0000 C   0  0
    8.7753    2.8241    0.0000 C   0  0
    8.2496    3.4600    0.0000 O   0  0
    9.3146    0.7590    0.0000 O   0  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  9 12  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  3  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
  3  4  2  0
 15 16  2  0
  6  8  1  0
 12 17  1  0
M  END

><pIC50 value against TTDS00306>
5.21968268785985

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
    1.2167   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1542   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7542   -2.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2792   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -2.3500    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -1.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4667   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -3.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3000   -1.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8667   -1.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8042   -2.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4375   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3000   -1.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0792   -2.8667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2458   -1.2542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8833   -1.9917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6833   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  6  2  0     0  0
 16  6  2  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  6  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
  4 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    9.1875   -3.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2125   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -7.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -7.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  3  1  0     0  0
  5  7  2  0     0  0
  6  7  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14 22  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 15  2  0     0  0
 21 19  2  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
 21 20  1  0     0  0
  4  2  2  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.08092190762393

><pIC50 value against TTDR01224>
6.26042765554991

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    0.0167   -0.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0125   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7375   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6000   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208   -1.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3125   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15 22  1  0     0  0
 16  3  2  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19  8  2  0     0  0
 20 21  1  0     0  0
 21  9  2  0     0  0
 22 25  2  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 18  1  0     0  0
 26 12  1  0     0  0
 27 15  1  0     0  0
  6 20  2  0     0  0
 15 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.61978875828839

><pIC50 value against TTDR01224>
7

$$$$

          11280715192D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    6.3875  -10.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667  -11.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7125  -11.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0542  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500  -10.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250  -10.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625  -11.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6625  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750  -10.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500  -11.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792  -11.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -9.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -9.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792  -10.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0875  -10.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2667  -10.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -9.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958  -11.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875  -10.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  8  2  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
  6  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

          11280714522D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    1.1042   -3.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1125   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -4.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3500   -4.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -5.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3875   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -5.4417    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  3  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9 20  1  0     0  0
 10 21  1  0     0  0
 11  1  1  0     0  0
 12 15  1  0     0  0
 13 22  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 23  1  0     0  0
 23 12  1  0     0  0
 24  8  1  0     0  0
 25 10  1  0     0  0
 26  9  1  0     0  0
 27  2  1  0     0  0
 28  3  1  0     0  0
 29 27  2  0     0  0
 30 29  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.55284196865778

><pIC50 value against TTDR01224>
5.03621217265444

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.5875    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    7.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    3.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792    7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    7.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167    4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667    8.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667    3.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167    1.6833    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3542    3.1208    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5167    1.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9917    0.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3292    0.2708    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2750    6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 21  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 25  1  0     0  0
 22 24  2  0     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
  6  7  1  0     0  0
 22 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280714522D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    3.4125   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1542   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -1.9250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -5.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8542   -5.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8 20  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14 16  1  0     0  0
 15 29  1  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18  2  1  0     0  0
 19  7  1  0     0  0
 20 19  1  0     0  0
 21  9  2  0     0  0
 22 10  1  0     0  0
 23 14  2  0     0  0
 24 15  2  0     0  0
 25  6  2  0     0  0
 26 11  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 37  1  0     0  0
 30 22  1  0     0  0
 31 21  1  0     0  0
 32 26  1  0     0  0
 33  9  1  0     0  0
 34 10  2  0     0  0
 35 21  1  0     0  0
 36 22  2  0     0  0
 37 38  1  0     0  0
 38 32  1  0     0  0
 39 34  1  0     0  0
 40 33  2  0     0  0
 41 39  2  0     0  0
 42 40  1  0     0  0
  5  6  1  0     0  0
 26 28  2  0     0  0
 42 35  2  0     0  0
 36 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

  Mrv0541 04051115152D          

 19 19  0  0  0  0            999 V2000
    0.4532    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    1.7536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.7214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -2.3714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -1.8013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.5464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 11  2  0  0  0  0
 13 11  2  0  0  0  0
 12 11  1  0  0  0  0
  6 11  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
  5 16  1  0  0  0  0
  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  3 15  1  0  0  0  0
 10  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.20760831050175

><pIC50 value against TTDR01224>
5.23657200643706

$$$$

          11280715162D 1   1.00000     0.00000     0

 46 48  0     0  0            999 V2000
    7.4292  -12.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083  -12.1417    0.0000 N   0  3  0  0  0  0           0  0  0
    4.4917  -12.5500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2250  -12.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7750  -12.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1042  -12.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -12.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792  -11.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542  -15.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6208  -11.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -11.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3208  -12.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042  -11.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917  -11.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875  -13.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875  -11.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292  -11.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8125  -13.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542  -16.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7417  -15.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542  -14.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542  -15.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167  -12.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167  -12.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292  -11.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208  -10.9167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1958  -13.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2667  -11.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667  -13.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417  -13.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417  -11.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333  -14.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875  -14.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375  -14.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458  -14.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18  3  1  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  9  2  0     0  0
 27 35  1  0     0  0
 28  4  1  0     0  0
 29 17  2  0     0  0
 30 15  1  0     0  0
 31 10  1  0     0  0
 32 11  1  0     0  0
 33 18  2  0     0  0
 34 18  1  0     0  0
 35 37  2  0     0  0
 36 34  2  0     0  0
 37 33  1  0     0  0
 38 30  1  0     0  0
 39 30  2  0     0  0
 40 32  1  0     0  0
 41 31  1  0     0  0
 42 31  1  0     0  0
 43 32  1  0     0  0
 44 39  1  0     0  0
 45 38  2  0     0  0
 46 45  1  0     0  0
 12  6  2  0     0  0
 36 35  1  0     0  0
 14 15  1  0     0  0
 44 46  2  0     0  0
M  CHG  2   2   1  23  -1
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          11280715402D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
    0.7417   -3.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0292   -3.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2042   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625   -2.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9417   -2.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7000   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0875   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.37986394502624

><pIC50 value against TTDR01224>
5.18775530319963

$$$$

  SciTegic04151115542D

 21 22  0  0  0  0            999 V2000
    1.6610   -8.9290    0.0000 C   0  0
    0.8365   -8.9237    0.0000 C   0  0
    0.4215   -9.6339    0.0000 C   0  0
    0.8298  -10.3500    0.0000 C   0  0
    1.6574  -10.3513    0.0000 C   0  0
    2.0687   -9.6404    0.0000 C   0  0
    2.8950   -9.6422    0.0000 S   0  0
    3.3066  -10.3586    0.0000 N   0  0
    3.1048   -8.8386    0.0000 O   0  0
    3.7182   -9.6399    0.0000 O   0  0
   -0.4043   -9.6269    0.0000 N   0  0
   -1.1198   -9.2132    0.0000 C   0  0
   -1.8357   -9.6258    0.0000 N   0  0
   -1.1191   -8.3869    0.0000 O   0  0
   -2.5509   -9.2120    0.0000 C   0  0
   -2.5484   -8.3855    0.0000 C   0  0
   -3.2628   -7.9719    0.0000 C   0  0
   -3.9797   -8.3844    0.0000 C   0  0
   -3.9777   -9.2150    0.0000 C   0  0
   -3.2627   -9.6250    0.0000 C   0  0
   -4.6954   -7.9717    0.0000 Br  0  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
5.88941028970075

><pIC50 value against TTDR01224>
5.83416237530987

$$$$

          11280715462D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.1167   -2.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5875   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -8.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -7.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0375   -7.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -6.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -8.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -8.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  3  1  0     0  0
  5  7  2  0     0  0
  6  7  1  0     0  0
  7 11  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 21  1  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 19  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 23  2  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 22 18  2  0     0  0
  4  2  2  0     0  0
 32 30  1  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90657831483776

><pIC50 value against TTDR01224>
6.19997064075587

$$$$

  Mrv0541 04051115152D          

 10 10  0  0  0  0            999 V2000
   -0.9546   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -1.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.7703    0.0000 O   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
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.22184874961636

><pIC50 value against TTDR01224>
5.6252516539899

$$$$

  CDK    9/16/09,9:59

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8573   -2.4036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711   -1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105   -2.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -2.9831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   -3.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877   -2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -3.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -2.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
  8 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.04575749056067

><pIC50 value against TTDR01224>
5.25649023527157

$$$$

          11280715192D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.3542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3542   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -3.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9250   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9250   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  5  2  0     0  0
  9 12  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  7  2  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  6  5  1  0     0  0
 17 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.1667   -5.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3167   -2.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0250   -3.7750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3125   -3.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7875   -3.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5500   -3.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0250   -4.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5500   -4.6625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0875   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2625   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000   -1.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9250   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.4625    0.0000 I   0  0  0  0  0  0           0  0  0
    4.3167   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0250   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4750   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -4.2167    0.0000 H   0  0  0  0  0  0           0  0  0
    4.3042   -4.2250    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0167   -5.5375    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  6     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 17 18  2  0     0  0
 15  4  1  0     0  0
  5  6  1  0     0  0
 13  7  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
6.28316227670048

$$$$

  SciTegic08241115302D

 25 26  0  0  0  0            999 V2000
    2.0250   -3.0917    0.0000 O   0  0
    2.8500   -3.0958    0.0000 S   0  0
    2.4411   -2.3793    0.0000 O   0  0
    2.1444   -4.3375    0.0000 C   0  0
    2.1432   -5.1648    0.0000 C   0  0
    2.8580   -5.5777    0.0000 C   0  0
    3.5745   -5.1644    0.0000 C   0  0
    3.5716   -4.3338    0.0000 C   0  0
    2.8562   -3.9247    0.0000 C   0  0
    3.5670   -2.6851    0.0000 N   0  0
    2.8578   -6.4027    0.0000 C   0  0
    2.1433   -6.8150    0.0000 O   0  0
    3.5722   -6.8154    0.0000 O   0  0
    4.2868   -6.4031    0.0000 C   0  0
    5.0011   -6.8157    0.0000 C   0  0
    4.9970   -7.6386    0.0000 C   0  0
    5.7105   -8.0512    0.0000 C   0  0
    6.4261   -7.6388    0.0000 C   0  0
    6.4236   -6.8095    0.0000 C   0  0
    5.7095   -6.4007    0.0000 C   0  0
    7.1410   -8.0505    0.0000 C   0  0
    7.8550   -7.6372    0.0000 O   0  0
    8.5699   -8.0490    0.0000 N   0  3
    9.2888   -7.6368    0.0000 O   0  0
    8.5757   -8.8751    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
  9  4  1  0
 11 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
 15 16  2  0
  2 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  5  6  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  8  9  2  0
 11 12  2  0
 23 24  2  0
 23 25  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDS00306>
6.70333480973847

><pIC50 value against TTDR01224>
6.61618463401957

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    5.1750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5000   -5.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0500   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1125   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6000   -3.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5500   -5.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2500   -5.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6667   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.0417    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7667   -6.2250    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.5625   -5.0000    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  3  1  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18  2  1  0     0  0
 19  9  2  0     0  0
 20 17  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 15 23  1  1     0  0
 16 24  1  1     0  0
 17 25  1  6     0  0
  8  4  2  0     0  0
 15 21  1  0     0  0
 16 20  1  0     0  0
 15 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.07058107428571

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    2.1625   -3.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4417   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9250   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -1.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0000   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 18  1  0     0  0
  5  7  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8 24  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17  1  1  0     0  0
 18 19  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 11  1  0     0  0
 22 10  2  0     0  0
 23  2  1  0     0  0
 24 23  2  0     0  0
 25 15  2  0     0  0
 26  9  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 10  1  0     0  0
 31 11  2  0     0  0
 32 22  1  0     0  0
 33 21  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 37 35  1  0     0  0
  8  9  2  0     0  0
 37 32  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.36653154442041

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

          11280715232D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    8.9292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -4.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2542   -4.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -4.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -4.8375    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 11  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.1917  -17.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3750  -16.0417    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1917  -18.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5000  -16.8167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8042  -17.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125  -15.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750  -16.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042  -18.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958  -16.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542  -15.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417  -16.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958  -16.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125  -17.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250  -16.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625  -17.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -16.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542  -16.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375  -17.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -16.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250  -15.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6833  -17.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375  -18.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208  -14.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625  -17.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833  -18.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708  -16.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667  -18.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375  -14.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0500  -17.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625  -18.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583  -18.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 25  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16  7  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  2  1  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 13  2  0     0  0
 27 11  1  0     0  0
 28 10  2  0     0  0
 29 28  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 37  1  0     0  0
 10  7  1  0     0  0
 29 24  2  0     0  0
 15 11  1  0     0  0
 36 38  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

  SciTegic11151111262D

 21 22  0  0  0  0            999 V2000
   -3.3046    3.7519    0.0000 N   0  0
   -3.3046    2.9269    0.0000 S   0  0
   -4.1296    2.9269    0.0000 O   0  0
   -2.4796    2.9269    0.0000 O   0  0
   -3.3046    2.1019    0.0000 C   0  0
   -2.5901    1.6894    0.0000 C   0  0
   -1.8757    2.1019    0.0000 Cl  0  0
   -2.5901    0.8644    0.0000 C   0  0
   -3.3046    0.4519    0.0000 C   0  0
   -3.3046   -0.3731    0.0000 N   0  0
   -2.5901   -0.7856    0.0000 C   0  0
   -2.5901   -1.6106    0.0000 C   0  0
   -1.9227   -2.0955    0.0000 C   0  0
   -2.1776   -2.8801    0.0000 C   0  0
   -3.0026   -2.8801    0.0000 C   0  0
   -3.2576   -2.0955    0.0000 O   0  0
   -4.0191    0.8644    0.0000 C   0  0
   -4.0191    1.6894    0.0000 C   0  0
   -4.7335    0.4519    0.0000 C   0  0
   -5.4480    0.8644    0.0000 O   0  0
   -4.7335   -0.3731    0.0000 O   0  0
  1  2  1  0
  3  2  2  0
  4  2  2  0
  5  2  1  0
  5  6  2  0
  5 18  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 17  9  1  0
 11 10  1  0
 11 12  1  0
 12 13  2  0
 12 16  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
M  END

><pIC50 value against TTDS00306>
7.18708664335714

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.8417   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750   -1.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3125   -3.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4375   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5000   -2.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5375   -3.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6875   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.7542    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  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9 22  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14 10  1  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 24  1  0     0  0
 22 25  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
  6  7  1  0     0  0
 21  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280715502D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   13.5346  -16.0522    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2506  -15.6424    0.0000 S   0  0  3  0  0  0           0  0  0
   14.9557  -15.2209    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9400  -14.3957    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6476  -13.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3689  -14.3752    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3783  -15.2044    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6700  -15.6234    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0779  -13.9533    0.0000 C   0  0  3  0  0  0           0  0  0
   17.7903  -13.5332    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6575  -13.2435    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4966  -14.6642    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6672  -16.3545    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8371  -14.9285    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3902  -14.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3891  -15.6398    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1039  -16.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8203  -15.6394    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8175  -14.8088    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1021  -14.3997    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0996  -13.5747    0.0000 S   0  0  3  0  0  0           0  0  0
   12.0917  -12.7458    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9246  -13.5695    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2747  -13.5838    0.0000 O   0  0  0  0  0  0           0  0  0
  9 12  1  0     0  0
  1  2  1  0     0  0
  2 13  2  0     0  0
  6  7  1  0     0  0
  2 14  2  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
  8  3  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  6  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 21 23  2  0     0  0
  5  6  2  0     0  0
 21 24  2  0     0  0
 18  1  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.69250396208679

><pIC50 value against TTDR01224>
5.01682492796219

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    2.9625  -13.2917    0.0000 N   0  3  0  0  0  0           0  0  0
    1.5292   -9.1750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5500   -9.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6667  -13.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542  -12.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167  -10.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292  -13.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -12.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -13.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292  -12.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167  -11.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -13.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.8375    0.0000 O   0  5  0  0  0  0           0  0  0
    2.3542   -9.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -9.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -8.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167  -13.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792  -11.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2375  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750  -14.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042  -12.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042  -10.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250  -12.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 32 34  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.15490195998574

$$$$

          11280715462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.7292    2.7250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1333    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3125    3.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542    3.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    2.3083    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 17 21  1  0     0  0
  5  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
7.03151705144607

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    2.5667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9250   -1.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7833   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.4875    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.13667713987954

><pIC50 value against TTDR01224>
6.13667713987954

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
   -5.4917  -22.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4917  -22.9750    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.7796  -23.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0676  -22.9750    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0676  -22.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7796  -21.7333    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.6625  -23.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583  -22.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083  -23.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2083  -22.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7796  -24.2083    0.0000 O   0  4  0  0  0  0           0  0  0
   -4.7796  -20.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0652  -20.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0652  -19.6708    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.3507  -20.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6362  -20.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9229  -20.9124    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2089  -20.5006    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2084  -19.6747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9279  -19.2623    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6390  -19.6765    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4945  -19.2612    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2167  -18.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0782  -19.9735    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9114  -18.5493    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9350  -19.2474    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6455  -18.8282    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3639  -19.2340    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3675  -20.0594    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0850  -20.4651    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7965  -20.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7861  -19.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0680  -18.8147    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5154  -20.4506    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2250  -20.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9248  -19.7344    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1099  -21.1691    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  3  4  1  0     0  0
 19 22  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 22 24  2  0     0  0
  6 12  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 13 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  4  8  1  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  1  6  1  0     0  0
 34 36  2  0     0  0
 17 18  1  0     0  0
 34 37  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.76955107862173

$$$$

  SciTegic12011113542D

 24 25  0  0  0  0            999 V2000
   24.1475  -12.1434    0.0000 O   0  0
   23.7442  -12.8632    0.0000 S   0  0
   24.5691  -12.8526    0.0000 O   0  0
   21.6108  -11.6209    0.0000 C   0  0
   21.6025  -12.4462    0.0000 C   0  0
   22.3144  -12.8615    0.0000 C   0  0
   23.0315  -12.4518    0.0000 C   0  0
   23.0322  -11.6225    0.0000 C   0  0
   22.3196  -11.2110    0.0000 C   0  0
   23.7427  -13.6912    0.0000 N   0  0
   20.8804  -11.2108    0.0000 N   0  0
   18.7552  -12.4830    0.0000 N   0  0
   19.4776  -12.8864    0.0000 C   0  0
   20.1859  -12.4626    0.0000 N   0  0
   20.1732  -11.6356    0.0000 C   0  0
   19.4461  -11.2342    0.0000 N   0  0
   18.7407  -11.6603    0.0000 C   0  0
   18.0186  -11.2612    0.0000 N   0  0
   17.3120  -11.6870    0.0000 C   0  0
   16.5899  -11.2880    0.0000 C   0  0
   17.3274  -12.5119    0.0000 C   0  0
   16.5745  -10.4631    0.0000 O   0  0
   15.8833  -11.7138    0.0000 O   0  0
   19.4899  -13.7113    0.0000 Cl  0  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  1  0
 11  4  1  0
 20 22  1  0
  5  6  1  0
 20 23  2  0
 13 24  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.25103713874384

><pIC50 value against TTDR01224>
5.87811201489632

$$$$

          11280715292D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
    3.2167   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4042   -2.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1875   -2.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6667   -3.9125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3750   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8750   -6.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4500   -6.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4000   -6.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9000   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -6.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -1.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542   -5.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -6.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6000   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -3.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5875   -3.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7542   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0292   -3.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8292   -2.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5625   -1.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8417   -2.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2167   -2.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9292   -1.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7500   -1.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1292   -2.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0250   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042   -2.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1167   -1.0625    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0333   -0.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3667   -0.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8667   -0.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.4792    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  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10 19  1  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18  6  1  0     0  0
 19 45  1  0     0  0
 20  6  2  0     0  0
 21  6  2  0     0  0
 22 10  2  0     0  0
 23 10  2  0     0  0
 24 11  2  0     0  0
 25 11  2  0     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28  2  1  0     0  0
 29  2  1  0     0  0
 30  3  1  0     0  0
 31  3  1  0     0  0
 32  4  1  0     0  0
 33  4  1  0     0  0
 34  5  1  0     0  0
 35  5  1  0     0  0
 36  7  1  0     0  0
 37  7  1  0     0  0
 38 11  1  0     0  0
 39  9  1  0     0  0
 40  9  1  0     0  0
 41 16  1  0     0  0
 42 16  1  0     0  0
 43 16  1  0     0  0
 44 18  1  0     0  0
 45 48  2  0     0  0
 46 47  1  0     0  0
 47 44  2  0     0  0
 48 44  1  0     0  0
 46 19  2  0     0  0
 15  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.09691001300806

$$$$

          11280715292D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    6.9917   -6.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6042   -5.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7250   -6.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542   -7.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4292   -4.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1167   -2.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6292   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -7.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1167   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3875   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8250   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -6.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3625   -6.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1250   -6.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2917   -6.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0167   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -7.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3417   -7.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5417   -8.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1792   -8.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0500   -8.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0792   -3.3667    0.0000 Cl  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  7  1  0     0  0
  6  8  1  0     0  0
  7  9  2  0     0  0
  8 13  1  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19  5  2  0     0  0
 20  5  2  0     0  0
 21  1  1  0     0  0
 22  1  1  0     0  0
 23  3  1  0     0  0
 24  3  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27  4  1  0     0  0
 28  4  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 13  1  0     0  0
  8 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
   -0.1458    0.1208    0.0000 N   0  3  0  0  0  0           0  0  0
    3.4542    1.2583    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8625   -2.3667    0.0000 Cl  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
   -0.9625    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.5792    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.8000   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 18  2  0     0  0
  7  1  1  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  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23  5  1  0     0  0
 24  9  1  0     0  0
 25 11  1  0     0  0
 11  8  2  0     0  0
 19  6  1  0     0  0
M  CHG  2   1   1  10  -1
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.15490195998574

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -5.1917  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1917  -15.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4796  -16.3125    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7676  -15.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7676  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4796  -14.6625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3625  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583  -15.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6083  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083  -15.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4796  -17.1375    0.0000 O   0  4  0  0  0  0           0  0  0
   -4.4796  -13.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7652  -13.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7652  -12.6000    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0507  -13.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3362  -13.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6229  -13.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9089  -13.4297    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9084  -12.6038    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6279  -12.1915    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3390  -12.6057    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1945  -12.1904    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5167  -11.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2218  -12.9026    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6114  -11.4785    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2350  -12.1766    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2383  -13.0011    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9558  -13.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6673  -12.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6569  -12.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9389  -11.7564    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3660  -11.7366    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0750  -11.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9449  -11.0271    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7878  -12.4456    0.0000 O   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  3  4  1  0     0  0
 19 22  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 22 24  2  0     0  0
  6 12  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 13 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  1  2  1  0     0  0
 30 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
  4  8  1  0     0  0
 32 34  2  0     0  0
 16 17  2  0     0  0
 32 35  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
6.81815641205523

><pIC50 value against TTDR01224>
6.10568393731556

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
    9.3431    1.9239    0.0000 C   0  0
    9.3419    1.0971    0.0000 C   0  0
   10.0563    0.6844    0.0000 C   0  0
   10.7724    1.0975    0.0000 C   0  0
   10.7695    1.9276    0.0000 C   0  0
   10.0545    2.3364    0.0000 C   0  0
   10.0521    3.1609    0.0000 S   0  0
   10.7649    3.5753    0.0000 N   0  0
    9.2488    2.9525    0.0000 O   0  0
    9.6318    3.8810    0.0000 O   0  0
   10.0561   -0.1401    0.0000 N   0  0
    9.3420   -0.5522    0.0000 N   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
5.4089353929735

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
    1.9417   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2875   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2875   -4.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8542   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -4.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2875   -4.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2875   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6375   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12 27  1  0     0  0
 13 29  1  0     0  0
 14 28  1  0     0  0
 15 31  1  0     0  0
 16  8  1  0     0  0
 17  2  1  0     0  0
 18 21  1  0     0  0
 19 33  1  0     0  0
 20  7  2  0     0  0
 21  7  1  0     0  0
 22  6  2  0     0  0
 23 13  2  0     0  0
 24 15  2  0     0  0
 25 12  2  0     0  0
 26 14  2  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 39  1  0     0  0
 31 30  1  0     0  0
 32 22  1  0     0  0
 33 40  1  0     0  0
 34 18  1  0     0  0
 35 14  1  0     0  0
 36 15  1  0     0  0
 37 13  1  0     0  0
 38 12  1  0     0  0
 39 34  1  0     0  0
 40 30  1  0     0  0
  5  6  1  0     0  0
 16 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
    7.1985   -0.7121    0.0000 C   0  0
    7.1974   -1.5389    0.0000 C   0  0
    7.9117   -1.9516    0.0000 C   0  0
    8.6277   -1.5385    0.0000 C   0  0
    8.6249   -0.7084    0.0000 C   0  0
    7.9100   -0.2995    0.0000 C   0  0
    7.9075    0.5250    0.0000 C   0  0
    8.6203    0.9393    0.0000 O   0  5
    7.1922    0.9352    0.0000 O   0  0
    7.9037   -2.7734    0.0000 F   0  0
    9.4569    0.9369    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  CHG  2   8  -1  11   1
M  END

><pIC50 value against TTDS00306>
5.47625353318844

><pIC50 value against TTDR01224>
5.13135556160517

$$$$

          11280714532D 1   1.00000     0.00000     0

 44 45  0     0  0            999 V2000
   10.6042   -3.2417    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3583   -3.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3000   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8750   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9792   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5000   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 30  1  0     0  0
 10 21  1  0     0  0
 11 24  1  0     0  0
 12 23  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16 31  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25  4  1  0     0  0
 26 35  2  0     0  0
 27 36  1  0     0  0
 28  4  2  0     0  0
 29 10  1  0     0  0
 30 41  1  0     0  0
 31 32  1  0     0  0
 32 15  1  0     0  0
 33 11  1  0     0  0
 34 12  1  0     0  0
 35 39  1  0     0  0
 36 39  2  0     0  0
 37 25  2  0     0  0
 38 28  1  0     0  0
 39 43  1  0     0  0
 40 38  2  0     0  0
 41 44  1  0     0  0
 42 29  1  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 40 37  1  0     0  0
  3 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.11350927482752

><pIC50 value against TTDR01224>
8.0268721464003

$$$$

  SciTegic08171211362D

 29 31  0  0  0  0            999 V2000
    5.8281  -14.5788    0.0000 C   0  0  1  0  0  0
    5.8365  -15.4001    0.0000 C   0  0  2  0  0  0
    6.5497  -15.8078    0.0000 O   0  0
    5.1225  -15.8130    0.0000 C   0  0  1  0  0  0
    5.1289  -16.6378    0.0000 O   0  0
    4.4092  -15.4053    0.0000 C   0  0  2  0  0  0
    3.6987  -15.8203    0.0000 O   0  0
    4.4064  -14.5824    0.0000 C   0  0  2  0  0  0
    5.1148  -14.1710    0.0000 O   0  0
    3.6932  -14.1747    0.0000 C   0  0
    3.6883  -13.3556    0.0000 O   0  0
    7.2553  -14.5736    0.0000 C   0  0
    6.5409  -14.1616    0.0000 S   0  3
    7.9718  -14.1600    0.0000 C   0  0
    8.6353  -14.6464    0.0000 N   0  0
    9.3090  -14.1702    0.0000 N   0  0
    9.0588  -13.3822    0.0000 N   0  0
    8.2332  -13.3739    0.0000 C   0  0
    9.4659  -12.6613    0.0000 C   0  0
   10.2932  -12.6547    0.0000 C   0  0
   10.6960  -11.9349    0.0000 C   0  0
   10.2769  -11.2225    0.0000 C   0  0
    9.4464  -11.2344    0.0000 C   0  0
    9.0432  -11.9550    0.0000 C   0  0
   10.6786  -10.5016    0.0000 S   0  0
   11.0840   -9.7788    0.0000 N   0  0
   11.3997  -10.9070    0.0000 O   0  0
    9.9567  -10.1020    0.0000 O   0  0
    6.5383  -13.3401    0.0000 O   0  5
  2  3  1  6
  2  4  1  0
  4  5  1  1
  4  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  6  7  1  6
 17 19  1  0
  6  8  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  8 10  1  1
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  9  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 13 12  1  0
 25 26  1  0
  1  2  1  0
 25 27  2  0
 12 14  1  0
 25 28  2  0
  1 13  1  1
 14 15  1  0
 13 29  1  0
M  CHG  2  13   1  29  -1
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR01224>
6.99139982823808

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    8.4542   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2625   -3.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8292   -4.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1292   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3042   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0750   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417   -2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292    0.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    1.4000    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
  8  5  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280715192D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.3542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3542   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417   -3.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9250   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9250   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  9  1  0     0  0
 13  2  1  0     0  0
 14  7  2  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  6  5  1  0     0  0
 17 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

  SciTegic08241115302D

 43 45  0  0  0  0            999 V2000
   13.2667   -6.8500    0.0000 O   0  0
   12.5542   -6.4375    0.0000 S   0  0
   12.5532   -7.2608    0.0000 O   0  0
    8.6333   -6.1333    0.0000 O   0  0
    9.0500   -6.8500    0.0000 S   0  0
    9.4623   -6.1308    0.0000 O   0  0
    6.9110   -7.2708    0.0000 C   0  0
    6.9099   -8.0981    0.0000 C   0  0
    7.6247   -8.5110    0.0000 C   0  0
    8.3411   -8.0977    0.0000 C   0  0
    8.3383   -7.2671    0.0000 C   0  0
    7.6229   -6.8580    0.0000 C   0  0
    6.1965   -6.8584    0.0000 C   0  0
    6.1963   -6.0334    0.0000 O   0  0
    5.4821   -7.2711    0.0000 O   0  0
    9.7675   -7.2617    0.0000 N   0  0
   10.4478   -6.7950    0.0000 C   0  0
   11.2287   -7.0714    0.0000 S   0  0
   11.7315   -6.4174    0.0000 C   0  0
   11.2648   -5.7370    0.0000 N   0  0
   10.4737   -5.9707    0.0000 N   0  0
    4.7675   -6.8588    0.0000 C   0  0
    4.7710   -6.0332    0.0000 C   0  0
    4.0573   -5.6209    0.0000 C   0  0
    3.3419   -6.0336    0.0000 C   0  0
    3.3448   -6.8629    0.0000 C   0  0
    4.0591   -7.2714    0.0000 C   0  0
    4.0623   -8.0964    0.0000 O   0  0
    3.3495   -8.5118    0.0000 C   0  0
    2.6268   -5.6223    0.0000 C   0  0
    1.9130   -6.0359    0.0000 C   0  0
    1.1978   -5.6245    0.0000 C   0  0
    0.4840   -6.0381    0.0000 O   0  0
    1.1966   -4.7995    0.0000 O   0  0
   -0.2311   -5.6268    0.0000 C   0  0
   -0.9449   -6.0404    0.0000 C   0  0
   -1.6600   -5.6290    0.0000 C   0  0
   -2.3739   -6.0426    0.0000 C   0  0
   12.9879   -5.7366    0.0000 N   0  0
   -3.0890   -5.6312    0.0000 O   0  0
   -3.8028   -6.0449    0.0000 N   0  3
   -3.8050   -6.8714    0.0000 O   0  0
   -4.5214   -5.6351    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
 23 24  1  0
  8  9  1  0
 24 25  2  0
  5 16  1  0
 25 26  1  0
 11 12  2  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 12  7  1  0
 28 29  1  0
 25 30  1  0
  7  8  2  0
 30 31  2  0
 16 17  1  0
 31 32  1  0
 17 18  1  0
 32 33  1  0
  7 13  1  0
 32 34  2  0
  9 10  2  0
 33 35  1  0
 13 14  2  0
 35 36  1  0
 36 37  1  0
 18 19  1  0
 37 38  1  0
 19 20  2  0
 19  2  1  0
 20 21  1  0
  2 39  1  0
 21 17  2  0
 13 15  1  0
 15 22  1  0
 38 40  1  0
 10 11  1  0
 40 41  1  0
 22 23  2  0
 11  5  1  0
 41 42  2  0
 41 43  1  0
M  CHG  2  41   1  43  -1
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.86327943284359

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.7292   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.9625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -3.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2792    1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0250   -4.6917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4333   -5.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0042   -8.0000    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4333   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5667   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  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  5  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 23  1  0     0  0
 11  8  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17  3  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21  9  2  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 26  2  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
 27 21  1  0     0  0
 28 27  1  0     0  0
  6  7  2  0     0  0
 22 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
7.02227639471115

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -2.4209   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -0.5467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.6908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    1.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -0.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 17  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.13966199342901

><pIC50 value against TTDR01224>
7.29328221766324

$$$$

          11280715472D 1   1.00000     0.00000     0

 55 62  0     0  0            999 V2000
    4.9792   -7.0042    0.0000 Zn  0  0  0  0  0  0           0  0  0
    6.4667   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -7.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -6.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4167   -7.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9792  -12.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8292   -7.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -6.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7292   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -8.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292  -11.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9792   -7.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7917   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625  -12.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8000  -12.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292  -12.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417  -10.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -9.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167  -10.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250  -10.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542  -10.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 15  1  0     0  0
  7 14  1  0     0  0
  8 22  1  0     0  0
  9 23  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 13  2  0     0  0
 22 39  1  0     0  0
 23 41  1  0     0  0
 24  1  1  0     0  0
 25  1  1  0     0  0
 26  8  2  0     0  0
 27  8  2  0     0  0
 28  9  2  0     0  0
 29  9  2  0     0  0
 30 12  2  0     0  0
 31 13  1  0     0  0
 32  5  1  0     0  0
 33  4  1  0     0  0
 34  8  1  0     0  0
 35  9  1  0     0  0
 36 21  1  0     0  0
 37 20  2  0     0  0
 38 50  1  0     0  0
 39 51  2  0     0  0
 40 52  1  0     0  0
 41 53  2  0     0  0
 42 31  2  0     0  0
 43 30  1  0     0  0
 44 47  1  0     0  0
 45 46  1  0     0  0
 46 32  1  0     0  0
 47 33  1  0     0  0
 48 43  2  0     0  0
 49 42  1  0     0  0
 50 44  2  0     0  0
 51 44  1  0     0  0
 52 45  2  0     0  0
 53 45  1  0     0  0
 54 42  1  0     0  0
 55 43  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 40 23  2  0     0  0
 22 38  2  0     0  0
 36 49  2  0     0  0
 37 48  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    6.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5417   -2.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4667   -1.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2542   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4542   -2.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1792   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -2.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -0.2667    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1083   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.6667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9292   -3.3417    0.0000 H   0  0  0  0  0  0           0  0  0
    3.4542   -3.3542    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 17  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  5  1  0     0  0
 17 31  1  1     0  0
 18 13  1  0     0  0
 19 22  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25 14  1  0     0  0
 26 11  2  0     0  0
 27  2  1  0     0  0
 28 13  2  0     0  0
 29 34  1  0     0  0
 30 20  2  0     0  0
 31 33  1  0     0  0
 32 29  2  0     0  0
 33 35  1  0     0  0
 34 21  1  0     0  0
 35 20  1  0     0  0
  4 36  1  1     0  0
  9 37  1  1     0  0
 31 38  1  6     0  0
 14 39  1  1     0  0
  7 40  1  6     0  0
  8 41  1  6     0  0
  5 12  2  0     0  0
 19  8  1  0     0  0
  7 10  1  0     0  0
 18 14  1  0     0  0
 29 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

  SciTegic01161211222D

 32 34  0  0  0  0            999 V2000
   10.3598  -25.6092    0.0000 C   0  0
   10.3586  -26.4364    0.0000 C   0  0
   11.0733  -26.8492    0.0000 C   0  0
   11.7897  -26.4360    0.0000 C   0  0
   11.0715  -25.1965    0.0000 C   0  0
   11.7921  -25.6043    0.0000 C   0  0
   12.5017  -25.1865    0.0000 C   0  0
   12.4969  -24.3591    0.0000 C   0  0
   11.7763  -23.9512    0.0000 C   0  0
   11.0605  -24.3708    0.0000 O   0  0
   13.2190  -25.5938    0.0000 O   0  0
   13.2083  -23.9415    0.0000 C   0  0
   13.9256  -24.3488    0.0000 N   0  0
   14.6370  -23.9312    0.0000 C   0  0
   15.3523  -24.3423    0.0000 C   0  0
   16.0632  -23.9253    0.0000 C   0  0
   16.0578  -23.0996    0.0000 C   0  0
   15.3354  -22.6925    0.0000 C   0  0
   14.6275  -23.1117    0.0000 C   0  0
   16.7686  -22.6811    0.0000 S   0  0
   17.4864  -23.0874    0.0000 N   0  0
   16.0479  -22.2679    0.0000 O   0  0
   17.3478  -22.0930    0.0000 O   0  0
   11.0731  -27.6741    0.0000 C   0  0
   13.9085  -22.7074    0.0000 S   0  0
   13.1988  -23.1279    0.0000 N   0  0
   14.4898  -22.1180    0.0000 O   0  0
   13.3191  -22.1180    0.0000 O   0  0
   16.7804  -24.3330    0.0000 C   0  0
   16.7859  -25.1579    0.0000 F   0  0
   17.4920  -23.9157    0.0000 F   0  0
   16.2010  -24.9202    0.0000 F   0  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
  7 11  2  0
  3 24  1  0
 19 25  1  0
  8 12  1  0
 25 26  1  0
  2  3  2  0
 25 27  2  0
 12 13  2  0
 25 28  2  0
  1  2  1  0
 16 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  1  0
 29 31  1  0
 14 15  2  0
 29 32  1  0
M  END

><pIC50 value against TTDS00306>
6.87614835903291

><pIC50 value against TTDR01224>
7.07058107428571

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
   17.4569   -9.2000    0.0000 C   0  0
   17.4557  -10.0273    0.0000 C   0  0
   18.1706  -10.4402    0.0000 C   0  0
   18.1688   -8.7872    0.0000 C   0  0
   18.8841   -9.1963    0.0000 C   0  0
   18.8844  -10.0274    0.0000 C   0  0
   19.6749  -10.2840    0.0000 N   0  0
   20.1632   -9.6115    0.0000 C   0  0
   19.6740   -8.9401    0.0000 C   0  0
   20.0843   -8.2260    0.0000 C   0  0
   20.9104   -8.2254    0.0000 C   0  0
   21.3211   -7.5108    0.0000 C   0  0
   20.9068   -6.7963    0.0000 C   0  0
   20.0776   -6.8009    0.0000 C   0  0
   19.6706   -7.5161    0.0000 C   0  0
   20.9882   -9.6108    0.0000 C   0  0
   21.4013  -10.3249    0.0000 N   0  0
   21.4001   -8.8960    0.0000 O   0  0
   22.2263  -10.3242    0.0000 N   0  3
   16.7423   -8.7876    0.0000 S   0  0
   16.0280   -9.2003    0.0000 N   0  0
   16.1542   -8.2000    0.0000 O   0  0
   17.3250   -8.2000    0.0000 O   0  0
   22.6347  -11.0384    0.0000 C   0  0
   23.4589  -11.0381    0.0000 C   0  0
   23.8717  -10.3227    0.0000 C   0  0
   23.4541   -9.6062    0.0000 C   0  0
   22.6313   -9.6101    0.0000 C   0  0
   22.2209  -11.7521    0.0000 C   0  0
   22.2144   -8.8982    0.0000 C   0  0
   24.6967  -10.3209    0.0000 C   0  0
   19.6609   -6.0889    0.0000 Br  0  0
   24.5017   -7.1579    0.0000 Cl  0  0
   23.9162   -6.5725    0.0000 O   0  0
   25.0829   -6.5725    0.0000 O   0  0
   23.9162   -7.7392    0.0000 O   0  0
   25.0829   -7.7392    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 14 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
9.01322826573375

><pIC50 value against TTDR01224>
8.49485002168009

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
    8.3115   -3.2245    0.0000 C   0  0
    8.3083   -2.4001    0.0000 C   0  0  1  0  0  0
    9.0214   -1.9917    0.0000 C   0  0
    9.0202   -1.1708    0.0000 C   0  0
    8.3065   -0.7574    0.0000 C   0  0
    7.5921   -1.1711    0.0000 C   0  0
    7.5916   -1.9982    0.0000 C   0  0
    9.7351   -2.4048    0.0000 O   0  0
    8.0880   -1.5970    0.0000 C   0  0
    7.2468   -1.8177    0.0000 C   0  0
    7.2884   -1.3805    0.0000 C   0  0
    7.5987   -3.6398    0.0000 S   0  0
    7.1834   -2.9269    0.0000 O   0  0
    6.7737   -3.6430    0.0000 O   0  0
    4.7473   -6.1215    0.0000 S   0  0
    4.3342   -6.8356    0.0000 O   0  0
    5.1592   -6.8363    0.0000 O   0  0
    5.4630   -4.8829    0.0000 C   0  0
    5.4618   -5.7098    0.0000 C   0  0
    6.1762   -6.1224    0.0000 C   0  0
    6.8923   -5.7093    0.0000 C   0  0
    6.8894   -4.8793    0.0000 C   0  0
    6.1744   -4.4702    0.0000 C   0  0
    7.6019   -4.4642    0.0000 N   0  0
    4.0332   -5.7084    0.0000 N   0  0
 12 14  2  0
  2  1  1  1
  2  3  1  0
 16 15  2  0
 15 17  2  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  2  0
  2  9  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 23 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  2  0
 22 24  1  0
 24 12  1  0
 21 22  1  0
 19 20  1  0
 22 23  2  0
 13 12  2  0
 15 25  1  0
 12  1  1  0
M  END

><pIC50 value against TTDS00306>
5.93367407463796

><pIC50 value against TTDR01224>
5.50445566245355

$$$$

          11280715132D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -0.0083   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7250   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7042   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4375   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125    0.1333    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4375   -2.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.9583    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8708   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  7  2  0     0  0
 10  8  1  0     0  0
 11  6  2  0     0  0
 12 10  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 24  2  0     0  0
 16  5  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 11  1  0     0  0
 20  3  1  0     0  0
 21 29  2  0     0  0
 22  8  1  0     0  0
 23  7  1  0     0  0
 24 31  1  0     0  0
 25 30  2  0     0  0
 26 10  1  0     0  0
 27  9  1  0     0  0
 28 19  1  0     0  0
 29 16  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
  9 12  1  0     0  0
 11 21  1  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.49485002168009

$$$$

  SciTegic01161211252D

 39 40  0  0  0  0            999 V2000
   14.6111   -9.7334    0.0000 C   0  0
   14.6099   -8.9060    0.0000 C   0  0
   15.3247   -8.4931    0.0000 C   0  0
   16.0412   -8.9065    0.0000 C   0  0
   16.0383   -9.7370    0.0000 C   0  0
   15.3229  -10.1461    0.0000 C   0  0
   13.8965  -10.1457    0.0000 C   0  0
   16.7563   -8.4951    0.0000 S   0  0
   17.4701   -8.9087    0.0000 N   0  0
   16.3375   -7.7833    0.0000 O   0  0
   17.1625   -7.7833    0.0000 O   0  0
   13.1821   -9.7330    0.0000 C   0  0
   12.4676  -10.1454    0.0000 N   0  0
   11.7551   -9.7296    0.0000 S   0  0
   11.0407  -10.1423    0.0000 C   0  0  2  0  0  0
   10.3247   -9.7228    0.0000 O   0  0
    9.6125  -10.1320    0.0000 C   0  0  1  0  0  0
    9.6084  -10.9573    0.0000 C   0  0  2  0  0  0
   10.3228  -11.3719    0.0000 C   0  0  1  0  0  0
   11.0413  -10.9610    0.0000 C   0  0  1  0  0  0
   11.7550  -11.3748    0.0000 O   0  0
    8.8925  -11.3673    0.0000 O   0  0
   10.3202  -12.1969    0.0000 O   0  0
    8.8994   -9.7170    0.0000 C   0  0
    8.9024   -8.8920    0.0000 O   0  0
    8.1894   -8.4769    0.0000 C   0  0
    8.1923   -7.6520    0.0000 C   0  0
    7.4734   -8.8869    0.0000 O   0  0
    8.1795  -10.9523    0.0000 C   0  0
    7.4635  -11.3622    0.0000 C   0  0
    8.1824  -10.1273    0.0000 O   0  0
    9.6044  -12.6071    0.0000 C   0  0
    9.6018  -13.4321    0.0000 C   0  0
    8.8912  -12.1923    0.0000 O   0  0
   11.7536  -12.1998    0.0000 C   0  0
   12.4674  -12.6135    0.0000 C   0  0
   11.0384  -12.6110    0.0000 O   0  0
   12.1625   -9.0125    0.0000 O   0  0
   11.3375   -9.0125    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
 15 20  1  0
 14 38  2  0
 16 17  1  0
 14 39  2  0
M  END

><pIC50 value against TTDS00306>
7.81247927916354

><pIC50 value against TTDR01224>
7.04575749056067

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    5.5542   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8667   -1.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4250   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292   -1.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8542   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5667   -2.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2042   -2.8375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0917   -2.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042   -0.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8667   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6292   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.2000    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3792   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.3208    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4667    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1542    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -3.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.7625    0.0000 H   0  0  0  0  0  0           0  0  0
    0.5542   -4.0667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3292   -2.7542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 31  1  1     0  0
 14  4  1  0     0  0
 15  7  1  0     0  0
 16 19  1  0     0  0
 17  7  1  0     0  0
 18 11  2  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21  2  2  0     0  0
 22  2  2  0     0  0
 23 27  1  0     0  0
 24  2  1  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 15  1  0     0  0
 29 23  2  0     0  0
 30 14  2  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 10 33  1  6     0  0
 34 23  1  0     0  0
  3 35  1  1     0  0
 36 17  1  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
  7 39  1  1     0  0
 38 40  1  6     0  0
 31 41  1  6     0  0
  6 42  1  6     0  0
 15 43  1  1     0  0
  5 44  1  6     0  0
 11 14  1  0     0  0
 25 37  2  0     0  0
 16  6  1  0     0  0
  5  9  1  0     0  0
 26 15  1  0     0  0
 38 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.31875876262441

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280715362D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.0042   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0542   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -8.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -7.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -9.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0125   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 12  2  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 22 24  2  0     0  0
  2  4  1  0     0  0
 17  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.92081875395237

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11290714372D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   -4.3587   -9.7323    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0185  -10.4858    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1953  -10.5657    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7820  -11.2856    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9719  -11.1127    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8920  -10.2895    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6423   -9.9561    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1725   -9.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4571  -10.2915    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2537   -9.8772    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2528   -9.0522    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4584   -8.6373    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1734   -9.0511    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9678   -8.6384    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5581   -7.9238    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3858   -9.3538    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6799   -8.2235    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 11 14  1  0     0  0
 14 15  2  0     0  0
 14 16  2  0     0  0
 14 17  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  17
M  SBL   1  1  18
M  SMT   1 N
M  END

><pIC50 value against TTDS00306>
7.31875876262441

><pIC50 value against TTDR01224>
5.20760831050175

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    9.3042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3792   -3.7750    0.0000 N   0  3  0  0  0  0           0  0  0
    9.3042   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -7.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.6000   -5.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    7.9042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6750   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -8.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6667   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3125   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12 19  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  5  1  0     0  0
 19 29  1  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  2  1  0     0  0
 24 11  1  0     0  0
 25 19  2  0     0  0
 26 10  2  0     0  0
 27 15  1  0     0  0
 28 26  1  0     0  0
 29 35  1  0     0  0
 30 27  1  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 24  1  0     0  0
 34 24  2  0     0  0
 35 36  1  0     0  0
 36 30  1  0     0  0
 37 34  1  0     0  0
 38 33  2  0     0  0
 39 38  1  0     0  0
 10  7  1  0     0  0
 28 27  2  0     0  0
 13 11  1  0     0  0
 37 39  2  0     0  0
M  CHG  2   3   1  18  -1
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

          11280715302D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
    4.2542   -4.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7042   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2292   -4.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6667   -4.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -4.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7792   -4.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6417   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1667   -4.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0542   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -3.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6125   -4.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0292   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -3.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3375   -5.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -3.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9292   -4.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -5.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1042   -3.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5917   -3.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7417   -5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2792   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9667   -4.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5625   -3.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7417   -5.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1000   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -5.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0292   -4.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1042   -4.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4292   -4.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9917   -2.9042    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  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  9  1  0     0  0
 11 16  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14 19  1  0     0  0
 15  6  1  0     0  0
 16 38  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19 24  2  0     0  0
 20 10  2  0     0  0
 21 10  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24 15  1  0     0  0
 25  2  1  0     0  0
 26  2  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31  5  1  0     0  0
 32  5  1  0     0  0
 33  7  1  0     0  0
 34  7  1  0     0  0
 35 10  1  0     0  0
 36  8  1  0     0  0
 37  8  1  0     0  0
 38 42  2  0     0  0
 39 13  1  0     0  0
 40 13  1  0     0  0
 41 13  1  0     0  0
 42 24  1  0     0  0
 14 16  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.30980391997149

$$$$

  SciTegic04151115542D

 28 29  0  0  0  0            999 V2000
    1.6875  -13.6610    0.0000 C   0  0
    0.8643  -13.6557    0.0000 C   0  0
    0.4500  -14.3649    0.0000 C   0  0
    0.8576  -15.0798    0.0000 C   0  0
    1.6840  -15.0811    0.0000 C   0  0
    2.0947  -14.3714    0.0000 C   0  0
    2.9197  -14.3731    0.0000 S   0  0
    3.3307  -15.0884    0.0000 N   0  0
    3.1292  -13.5708    0.0000 O   0  0
    3.7417  -14.3708    0.0000 O   0  0
   -0.3745  -14.3578    0.0000 N   0  0
   -1.0889  -13.9448    0.0000 C   0  0
   -1.8037  -14.3567    0.0000 N   0  0
   -1.0882  -13.1198    0.0000 O   0  0
   -2.5178  -13.9436    0.0000 C   0  0
   -2.5153  -13.1184    0.0000 C   0  0
   -3.2286  -12.7054    0.0000 C   0  0
   -3.9444  -13.1174    0.0000 C   0  0
   -3.9424  -13.9466    0.0000 C   0  0
   -3.2285  -14.3559    0.0000 C   0  0
   -3.2275  -11.8804    0.0000 C   0  0
   -2.5125  -11.4688    0.0000 F   0  0
   -3.9415  -11.4670    0.0000 F   0  0
   -3.2333  -11.0542    0.0000 F   0  0
   -4.6558  -14.3611    0.0000 C   0  0
   -5.3713  -13.9505    0.0000 F   0  0
   -4.6535  -15.1861    0.0000 F   0  0
   -5.3750  -14.7667    0.0000 F   0  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 17 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 21 23  1  0
  5  6  2  0
 21 24  1  0
 11 12  1  0
 19 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  1  0
  1  2  2  0
 25 28  1  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
5.43297363384094

$$$$

          11280714462D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    5.7125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -1.3792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8000   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -0.8667    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
6.34198860334289

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
    0.1437   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  9  1  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.32790214206428

><pIC50 value against TTDR01224>
5.96657624451305

$$$$

          11280715472D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.5417   -5.7625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2417   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -5.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6750   -5.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -7.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917   -7.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1292   -6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9625   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2667   -6.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -7.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5375   -7.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6792   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  2  0     0  0
  4  3  1  0     0  0
  5  7  2  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 17  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 18 19  1  0     0  0
  4  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.33724216831843

><pIC50 value against TTDR01224>
6.60730304674033

$$$$

          11280715552D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    0.1026  -12.7979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9262  -12.8149    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3511  -12.1086    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9514  -11.3861    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1222  -11.3740    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2991  -12.0808    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3756  -10.6784    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7920   -9.9573    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0866  -11.0969    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6606  -10.2668    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0661  -15.6407    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2437  -15.6474    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0092  -16.4326    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6595  -16.9159    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3256  -16.4291    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6646  -17.7396    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3892  -18.1300    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4241  -18.9528    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1529  -19.3314    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8499  -18.8893    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8132  -18.0642    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0796  -17.6812    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5091  -17.6210    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2409  -18.0021    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5815  -19.2707    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6170  -20.0949    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3487  -20.4763    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9210  -20.5378    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1885  -20.1556    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4925  -20.5986    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5280  -21.4228    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7609  -20.2172    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7282  -19.3959    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0035  -19.0148    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6995  -19.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0394  -18.1906    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2449  -14.9825    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0867  -14.2275    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3182  -13.5087    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1431  -13.4999    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  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
 11 12  1  0     0  0
 21 23  1  6     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
 20 25  1  6     0  0
  1  2  2  0     0  0
 25 26  1  0     0  0
  4  7  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  2  0     0  0
 13 14  1  0     0  0
 19 29  1  1     0  0
 14 15  1  0     0  0
 29 30  1  0     0  0
 15 11  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 30 32  2  0     0  0
 14 16  1  0     0  0
 18 33  1  6     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 17 16  1  1     0  0
 34 35  1  0     0  0
 17 18  1  0     0  0
 34 36  2  0     0  0
 12 37  1  0     0  0
  7  9  2  0     0  0
 37 38  1  0     0  0
  4  5  1  0     0  0
 38 39  1  0     0  0
 39  1  1  0     0  0
  7 10  2  0     0  0
 39 40  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.46852108295775

$$$$

  SciTegic01311317052D

 16 16  0  0  0  0            999 V2000
   10.6229  -15.5500    0.0000 O   0  0
   11.3337  -15.9645    0.0000 N   0  0
   12.0488  -15.5500    0.0000 C   0  0
   12.7637  -15.9645    0.0000 C   0  0
   12.0488  -14.7250    0.0000 O   0  0
   13.4788  -15.5500    0.0000 N   0  0
   14.1937  -15.9645    0.0000 O   0  0
   14.9087  -15.5500    0.0000 C   0  0
   15.6238  -15.9645    0.0000 C   0  0
   15.6219  -16.7906    0.0000 C   0  0
   16.3360  -17.2009    0.0000 C   0  0
   17.0478  -16.7904    0.0000 C   0  0
   17.0452  -15.9612    0.0000 C   0  0
   16.3346  -15.5505    0.0000 C   0  0
   17.7634  -17.1999    0.0000 Cl  0  0
   12.7637  -16.7895    0.0000 C   0  0
  8  9  1  0
  3  5  2  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
 11 12  2  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  2  0
 14  9  1  0
  3  4  1  0
 12 15  1  0
  7  8  1  0
  4 16  1  0
M  END

><pIC50 value against TTDS00306>
5.32790214206428

><pIC50 value against TTDR01224>
5.0087739243075

$$$$

          11280714552D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    6.5167   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -5.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -2.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3917   -4.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -3.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8792   -2.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3625   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1792   -3.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1250   -3.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -4.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6625   -1.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6042   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0125   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -6.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8375   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -0.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -3.7917    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5875   -5.1042    0.0000 H   0  0  0  0  0  0           0  0  0
    2.3542   -3.7917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 31  1  1     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19  5  1  0     0  0
 20 11  2  0     0  0
 21 13  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 28  1  0     0  0
 25  2  1  0     0  0
 26 10  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 24  2  0     0  0
 30 14  2  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 12 33  1  1     0  0
 34 24  1  0     0  0
  3 35  1  1     0  0
 36 19  1  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
  5 39  1  1     0  0
 38 40  1  6     0  0
 31 41  1  6     0  0
  6 42  1  6     0  0
 10 43  1  1     0  0
  7 44  1  6     0  0
 11 14  1  0     0  0
 27 37  2  0     0  0
 18  6  1  0     0  0
  7  9  1  0     0  0
 16 10  1  0     0  0
 38 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

  SciTegic06011109532D

 26 28  0  0  0  0            999 V2000
    1.4764   -6.3433    0.0000 S   0  0
    1.8862   -5.6273    0.0000 O   0  0
    1.0612   -5.6304    0.0000 O   0  0
   -2.8068   -8.0061    0.0000 S   0  0
   -3.2198   -8.7202    0.0000 O   0  0
   -2.3948   -8.7209    0.0000 O   0  0
    0.7634   -6.7585    0.0000 N   0  0
   -2.0912   -6.7675    0.0000 C   0  0
   -2.0924   -7.5944    0.0000 C   0  0
   -1.3780   -8.0070    0.0000 C   0  0
   -0.6619   -7.5939    0.0000 C   0  0
   -0.6648   -6.7639    0.0000 C   0  0
   -1.3798   -6.3549    0.0000 C   0  0
    0.0478   -6.3489    0.0000 C   0  0
   -3.5209   -7.5930    0.0000 N   0  0
    2.1924   -6.7532    0.0000 C   0  0
    2.1954   -7.5782    0.0000 C   0  0  2  0  0  0
    1.4816   -7.9868    0.0000 C   0  0
    1.4827   -8.8082    0.0000 C   0  0
    2.1969   -9.2219    0.0000 C   0  0
    2.9116   -8.8079    0.0000 C   0  0
    2.9122   -7.9803    0.0000 C   0  0
    1.9750   -8.3708    0.0000 C   0  0
    1.5583   -7.6542    0.0000 C   0  0
    1.1750   -8.1542    0.0000 C   0  0
    3.6243   -7.5637    0.0000 O   0  0
 12 14  1  0
 14  7  1  0
  2  1  2  0
  4 15  1  0
  7  1  1  0
  1  3  2  0
  1 16  1  0
  5  4  2  0
 17 16  1  6
 17 18  1  0
  4  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 11 12  1  0
 17 23  1  0
 20 23  1  0
 12 13  2  0
 23 24  1  0
 13  8  1  0
 23 25  1  0
  9  4  1  0
 22 26  2  0
M  END

><pIC50 value against TTDS00306>
5.60924147126128

><pIC50 value against TTDR01224>
5.98213228103649

$$$$

          11280715362D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    8.1625   -4.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0042   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -7.1125    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9917   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 17  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 14  1  0     0  0
 18  1  1  0     0  0
 19  5  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 15  2  0     0  0
 25 22  1  0     0  0
 11 16  2  0     0  0
  4  2  1  0     0  0
 22 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

  SciTegic01161211252D

 27 28  0  0  0  0            999 V2000
    0.1252   -1.9104    0.0000 N   0  0
    0.1252   -2.7354    0.0000 C   0  0
    0.8372   -3.1437    0.0000 C   0  0
    1.5493   -2.7354    0.0000 C   0  0
    1.5493   -1.9104    0.0000 N   0  0
    0.8372   -1.4937    0.0000 C   0  0
   -0.5909   -1.5000    0.0000 O   0  0
    0.8372   -0.6687    0.0000 O   0  0
    2.2631   -3.1489    0.0000 N   0  0
    2.9782   -2.7375    0.0000 C   0  0
    3.6921   -3.1510    0.0000 C   0  0
    4.4071   -2.7395    0.0000 C   0  0
    5.1210   -3.1531    0.0000 C   0  0
    5.8361   -2.7416    0.0000 C   0  0
    6.5500   -3.1552    0.0000 C   0  0
    7.2650   -2.7437    0.0000 N   0  0
    6.5488   -3.9801    0.0000 O   0  0
    7.9789   -3.1572    0.0000 C   0  0
    7.9752   -3.9802    0.0000 C   0  0
    8.6882   -4.3937    0.0000 C   0  0
    9.4043   -3.9822    0.0000 C   0  0
    9.4028   -3.1529    0.0000 C   0  0
    8.6892   -2.7432    0.0000 C   0  0
   10.1187   -4.3947    0.0000 S   0  0
   10.8332   -3.9823    0.0000 N   0  0
    9.7000   -5.1042    0.0000 O   0  0
   10.5250   -5.1042    0.0000 O   0  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
  6  8  2  0
 15 17  2  0
  1  6  1  0
 16 18  1  0
  4  9  1  0
 18 19  2  0
  2  3  2  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  4  5  2  0
 21 24  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 24 25  1  0
 13 14  1  0
 24 26  2  0
  1  7  1  0
 24 27  2  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.56863623584101

$$$$

          11280715122D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.9000   -4.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4250   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3667   -1.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2500   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2500   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1875   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -1.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1917   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -7.2500    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  5  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  3  2  0     0  0
 19  7  2  0     0  0
 20  7  2  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 13  1  0     0  0
 24  9  2  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
  9 10  1  0     0  0
 11  8  2  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280714542D 1   1.00000     0.00000     0

 45 50  0     1  0            999 V2000
   11.0625   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542   -1.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8167   -1.4042    0.0000 C   0  0  2  0  0  0           0  0  0
   10.8125   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.2375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6667   -2.6500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8167   -2.2375    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3917   -1.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1000   -2.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0917   -0.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6667   -3.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7292   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6000   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    9.9875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1042   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6125   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6500   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.0250    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6667   -4.3042    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9667   -2.9542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 31  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19  6  1  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27  2  1  0     0  0
 28 11  1  0     0  0
 29 24  2  0     0  0
 30 16  2  0     0  0
 31 32  1  0     0  0
 32 35  1  0     0  0
 10 33  1  6     0  0
 14 34  1  6     0  0
 35 24  1  0     0  0
  3 36  1  1     0  0
 37 19  1  0     0  0
 38 30  1  0     0  0
 39 37  1  0     0  0
  6 40  1  1     0  0
 39 41  1  6     0  0
 31 42  1  6     0  0
  7 43  1  6     0  0
 11 44  1  1     0  0
  5 45  1  6     0  0
 12 16  1  0     0  0
 26 38  2  0     0  0
 18  7  1  0     0  0
  5  9  1  0     0  0
 17 11  1  0     0  0
 39 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          03140815512D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   12.2738  -20.7377    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0571  -21.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7470  -21.9856    0.0000 S   0  0  0  0  0  0           0  0  0
   13.3902  -21.4691    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0976  -20.6979    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2857  -21.8261    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1000  -21.8792    0.0000 S   0  0  0  0  0  0           0  0  0
   10.5667  -21.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5653  -20.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8529  -21.8262    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1377  -21.4148    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4239  -21.8285    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7088  -21.4171    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7065  -20.5915    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9922  -20.1803    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2774  -20.5940    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2814  -21.4232    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9963  -21.8308    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4253  -22.6535    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 12 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.43297363384094

><pIC50 value against TTDR01224>
5.04143611677803

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    1.2125   -4.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7250   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -4.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5125   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250   -2.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292   -3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4750   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.4000    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30980391997149

><pIC50 value against TTDR01224>
6.10790539730952

$$$$

          11280715222D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    8.9042   -5.7417    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5542   -5.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7292   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1417   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0875   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1500   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -7.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1167   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.6417    0.0000 F   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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 16  2  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 15  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

          11280715312D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -7.0500    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  1  2  0     0  0
  5  1  2  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10 14  2  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13 16  1  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 17 13  2  0     0  0
 18 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
6.86966623150499

$$$$

          11280714492D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    3.5625   -2.4000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8417    1.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8500   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -4.0500    0.0000 F   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 14  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 19  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 12  2  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 20 16  2  0     0  0
  5 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

  SciTegic04151115542D

 22 23  0  0  0  0            999 V2000
   24.5102   -7.8350    0.0000 C   0  0
   23.6862   -7.8296    0.0000 C   0  0
   23.2715   -8.5394    0.0000 C   0  0
   23.6795   -9.2551    0.0000 C   0  0
   24.5067   -9.2564    0.0000 C   0  0
   24.9178   -8.5459    0.0000 C   0  0
   25.7435   -8.5477    0.0000 S   0  0
   26.1549   -9.2637    0.0000 N   0  0
   25.9532   -7.7447    0.0000 O   0  0
   26.5663   -8.5454    0.0000 O   0  0
   22.4463   -8.5324    0.0000 N   0  0
   21.7312   -8.1190    0.0000 C   0  0
   21.0157   -8.5313    0.0000 N   0  0
   21.7319   -7.2932    0.0000 O   0  0
   20.3010   -8.1178    0.0000 C   0  0
   20.3035   -7.2918    0.0000 C   0  0
   19.5895   -6.8785    0.0000 C   0  0
   18.8731   -7.2907    0.0000 C   0  0
   18.8751   -8.1208    0.0000 C   0  0
   19.5896   -8.5305    0.0000 C   0  0
   19.5906   -6.0527    0.0000 C   0  0
   18.1610   -8.5356    0.0000 C   0  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 17 21  1  0
  2  3  1  0
 19 22  1  0
M  END

><pIC50 value against TTDS00306>
5.75325529027616

><pIC50 value against TTDR01224>
5.18508681872493

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
   10.4606   -6.4052    0.0000 S   0  0
   10.8937   -5.7030    0.0000 O   0  0
   10.0691   -5.6790    0.0000 O   0  0
    8.3096   -9.2706    0.0000 S   0  0
    7.8967   -9.9846    0.0000 O   0  0
    8.7216   -9.9853    0.0000 O   0  0
    9.7349   -6.7964    0.0000 N   0  0
    9.0251   -8.0321    0.0000 C   0  0
    9.0240   -8.8589    0.0000 C   0  0
    9.7383   -9.2715    0.0000 C   0  0
   10.4543   -8.8584    0.0000 C   0  0
   10.4515   -8.0285    0.0000 C   0  0
    9.7365   -7.6196    0.0000 C   0  0
    7.5956   -8.8575    0.0000 N   0  0
   11.1627   -6.8382    0.0000 C   0  0
   11.8889   -6.4467    0.0000 C   0  0  2  0  0  0
   12.5883   -6.8832    0.0000 C   0  0
   13.3122   -6.4952    0.0000 C   0  0
   13.3405   -5.6703    0.0000 C   0  0
   12.6385   -5.2350    0.0000 C   0  0
   11.9084   -5.6246    0.0000 C   0  0
   12.4700   -5.8579    0.0000 C   0  0
   11.8825   -5.2704    0.0000 C   0  0
   12.4659   -5.0330    0.0000 C   0  0
   12.5612   -7.7077    0.0000 O   0  0
  9  4  1  0
 13  7  1  0
  4 14  1  0
  2  1  2  0
  1 15  1  0
  1  3  2  0
 16 15  1  6
 16 17  1  0
  5  4  2  0
  4  6  2  0
  7  1  1  0
  8  9  2  0
  9 10  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 10 11  2  0
 16 22  1  0
 19 22  1  0
 11 12  1  0
 22 23  1  0
 12 13  2  0
 22 24  1  0
 13  8  1  0
 17 25  2  0
M  END

><pIC50 value against TTDS00306>
7.10292299679058

><pIC50 value against TTDR01224>
5.01273604587776

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.2292    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9917    1.1083    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0417   -0.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042    0.6708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7333    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3458   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1208    0.7958    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7542    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3083   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    0.0083    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 15  2  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  1  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
  5  8  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.76955107862173

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  SciTegic01161211212D

 22 24  0  0  0  0            999 V2000
    5.0375   -5.7042    0.0000 C   0  0
    5.5167   -5.0292    0.0000 N   0  0
    7.8792   -5.7083    0.0000 S   0  0
    7.1708   -6.1250    0.0000 C   0  0
    5.0292   -4.3542    0.0000 C   0  0
    4.2417   -5.4417    0.0000 C   0  0
    5.7458   -6.1125    0.0000 C   0  0
    4.2417   -4.6167    0.0000 C   0  0
    6.4542   -5.7042    0.0000 C   0  0
    7.1667   -6.9500    0.0000 C   0  0
    8.2958   -6.4208    0.0000 O   0  0
    7.4750   -4.9958    0.0000 O   0  0
    5.2792   -3.5667    0.0000 O   0  0
    8.5958   -5.2958    0.0000 N   0  0
    5.7375   -6.9417    0.0000 C   0  0
    4.6167   -6.4167    0.0000 O   0  0
    6.4458   -7.3500    0.0000 C   0  0
    7.8750   -7.3625    0.0000 Cl  0  0
    3.5250   -5.8542    0.0000 C   0  0
    3.5250   -4.2042    0.0000 C   0  0
    2.8125   -5.4417    0.0000 C   0  0
    2.8125   -4.6167    0.0000 C   0  0
  2  1  1  0
  3  4  1  0
  4  9  2  0
  5  2  1  0
  6  1  1  0
  7  1  1  0
  8  6  1  0
  9  7  1  0
 10 17  2  0
 11  3  2  0
 12  3  2  0
 13  5  2  0
 14  3  1  0
 15  7  2  0
 16  1  1  0
 17 15  1  0
 18 10  1  0
 19  6  2  0
 20  8  2  0
 21 19  1  0
 22 21  2  0
  5  8  1  0
  4 10  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00306>
6.86012091359876

><pIC50 value against TTDR01224>
6.45842075605342

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    4.8125  -12.7667    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9417   -8.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7667   -7.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5292  -13.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -11.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500  -12.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500  -11.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167  -13.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417  -13.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -8.2500    0.0000 O   0  5  0  0  0  0           0  0  0
    2.7750   -8.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1125   -8.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -7.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -7.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -7.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625  -12.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792  -13.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375  -14.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917  -11.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6792   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417  -11.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542  -11.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792  -10.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417  -10.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875  -11.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -11.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167  -14.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625  -14.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000  -11.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 24  2  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21 11  2  0     0  0
 22  4  1  0     0  0
 23  5  1  0     0  0
 24 28  1  0     0  0
 25 29  2  0     0  0
 26 19  1  0     0  0
 27 26  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 20  1  0     0  0
 31 20  2  0     0  0
 32 23  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 23  1  0     0  0
 36 31  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
  7  8  1  0     0  0
 36 38  2  0     0  0
 25 10  1  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
5.83863199776503

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    7.5417   -5.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1042   -2.5500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -7.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -3.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9667   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.8375    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 14  2  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

          03140815512D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   21.5596    1.1707    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3428    0.3748    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0329   -0.0772    0.0000 S   0  0  0  0  0  0           0  0  0
   22.6761    0.4394    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3835    1.2105    0.0000 N   0  0  0  0  0  0           0  0  0
   20.5713    0.0822    0.0000 N   0  0  0  0  0  0           0  0  0
   23.3860    0.0292    0.0000 S   0  0  0  0  0  0           0  0  0
   19.8523    0.4959    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8510    1.3210    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1384    0.0822    0.0000 N   0  0  0  0  0  0           0  0  0
   18.4232    0.4936    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7093    0.0799    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9940    0.4913    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9918    1.3170    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2775    1.7283    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5626    1.3145    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5666    0.4852    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2815    0.0776    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7106   -0.7452    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9972   -1.1551    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9982   -1.9794    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7140   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4303   -1.9735    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4258   -1.1505    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 12 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
  5  1  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.54821356447571

><pIC50 value against TTDR01224>
5.36251027048749

$$$$

  CDK    9/16/09,9:59

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.1373  -22.4858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044  -22.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521  -21.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289  -21.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754  -22.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5889  -22.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042  -21.7122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170  -21.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176  -21.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901  -22.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939  -22.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804  -21.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957  -21.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234  -22.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244  -23.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385  -23.0238    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 12  2  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.08618614761628

><pIC50 value against TTDR01224>
5.23284413391782

$$$$

  SciTegic06011109532D

 26 26  0  0  0  0            999 V2000
    9.1154  -22.5800    0.0000 O   0  0
    8.4020  -22.9911    0.0000 C   0  0  2  0  0  0
    8.4020  -23.8173    0.0000 C   0  0  2  0  0  0
    9.1154  -24.2283    0.0000 O   0  0
    7.6845  -24.2283    0.0000 C   0  0  1  0  0  0
    7.6845  -25.0546    0.0000 O   0  0
    6.9711  -23.8173    0.0000 C   0  0  2  0  0  0
    6.2577  -24.2283    0.0000 O   0  0
    6.9711  -22.9911    0.0000 C   0  0  2  0  0  0
    7.6845  -22.5800    0.0000 O   0  0
    6.2577  -22.5800    0.0000 C   0  0
    6.2577  -21.7537    0.0000 O   0  0
    5.5458  -21.3427    0.0000 S   0  0
    5.5458  -20.5206    0.0000 N   0  0
    5.1278  -22.0517    0.0000 O   0  0
    4.7209  -21.3375    0.0000 O   0  0
    6.2570  -25.0504    0.0000 C   0  0
    5.5447  -25.4609    0.0000 O   0  0
    6.9725  -25.4657    0.0000 C   0  0
    8.3964  -25.4657    0.0000 C   0  0
    8.3964  -26.2878    0.0000 O   0  0
    9.1161  -25.0504    0.0000 C   0  0
    9.8270  -23.8167    0.0000 C   0  0
   10.5393  -24.2271    0.0000 O   0  0
    9.8270  -22.9917    0.0000 C   0  0
    9.1161  -21.7579    0.0000 C   0  0
 12 13  1  0
  2  1  1  6
 13 14  1  0
  2  3  1  0
 13 15  2  0
  3  4  1  6
 13 16  2  0
  3  5  1  0
  8 17  1  0
  5  6  1  1
 17 18  2  0
 17 19  1  0
  5  7  1  0
  7  8  1  6
  6 20  1  0
  7  9  1  0
 20 21  2  0
 20 22  1  0
  9 10  1  0
  9 11  1  1
  4 23  1  0
 11 12  1  0
 23 24  2  0
 23 25  1  0
  2 10  1  0
  1 26  1  0
M  END

><pIC50 value against TTDS00306>
7.18045606445813

><pIC50 value against TTDR01224>
5.24718356881173

$$$$

          11280714492D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    4.7750   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3417    0.6333    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -1.4792    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 11  2  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 16  1  0     0  0
 12 15  2  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 20 21  2  0     0  0
 12  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
7.09151498112135

$$$$

          11280715382D 1   1.00000     0.00000     0

 16 15  0     0  0            999 V2000
   -2.0833   -0.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3542   -0.7167    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6625    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4958   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8000    0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917   -0.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7792   -0.3042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6500   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15 11  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
6.82681373158773

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.1726    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882    1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4602    0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6740    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1859    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4156   -0.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5916   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2003   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1589    0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -0.3246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.7757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -3.1808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823   -3.1280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584   -1.6750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6001    2.0272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3071    2.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0178    1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1849    2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  3  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 
 18 12  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 15 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 16 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
  3 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  5  1  1  0  0  0  0 
 24 27  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.30980391997149

><pIC50 value against TTDR01224>
6.11350927482752

$$$$

          11280714582D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.3917   -0.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1417   -5.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2750   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.5417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.7750    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  2  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7 20  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17 18  1  0     0  0
 18  8  2  0     0  0
 19 24  2  0     0  0
 20 25  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
  6 17  2  0     0  0
 19  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    0.5958   -9.3834    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4208   -9.3834    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6776   -8.5992    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0083   -8.1125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3433   -8.5992    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4634   -8.3453    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1840   -8.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8922   -8.3237    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1965   -9.5719    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6128   -8.7254    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3210   -8.3022    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0416   -8.7039    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7497   -8.2806    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4704   -8.6823    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1785   -8.2591    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8991   -8.6608    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1661   -7.4342    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6083   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3642   -8.5691    0.0000 S   0  0  0  0  0  0           0  0  0
   10.9092   -7.9513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4901   -7.2421    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6861   -7.4216    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7305   -8.0293    0.0000 S   0  0  3  0  0  0           0  0  0
   12.5542   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6915   -8.8533    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7709   -7.2052    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -8.5958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3083   -8.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4871   -9.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4812   -7.7708    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
  3  4  1  0     0  0
 16 18  1  0     0  0
 18 19  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 10 11  1  0     0  0
 20 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  2  0     0  0
  3  6  1  0     0  0
 23 26  2  0     0  0
 12 13  1  0     0  0
  5 27  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.21467016498923

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

          11280715112D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.7792   -1.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -7.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3 12  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12 16  1  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 24  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 20 18  2  0     0  0
 22  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
5.68824613894425

$$$$

  SciTegic07061118172D

 13 12  0  0  0  0            999 V2000
    9.1267  -19.4645    0.0000 C   0  0
    9.1256  -20.2918    0.0000 C   0  0
    9.8403  -20.7046    0.0000 C   0  0
   10.5567  -20.2913    0.0000 C   0  0
   10.5539  -19.4609    0.0000 C   0  0
    9.8385  -19.0518    0.0000 C   0  0
    9.8360  -18.2269    0.0000 C   0  0
   10.5493  -17.8123    0.0000 O   0  5
    9.1204  -17.8166    0.0000 O   0  0
    9.8401  -21.5296    0.0000 N   0  0
    9.1256  -21.9418    0.0000 C   0  0
   10.5545  -21.9421    0.0000 C   0  0
   11.4613  -18.0480    0.0000 Na  0  3
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
 10 11  1  0
 10 12  1  0
  5  6  2  0
M  CHG  2   8  -1  13   1
M  END

><pIC50 value against TTDS00306>
5.47755576649368

><pIC50 value against TTDR01224>
5.40450377817443

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    9.3667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.7292    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0917   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2792   -3.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4750   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0625   -3.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8167   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792   -1.8792    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15 18  1  0     0  0
 16 24  1  0     0  0
 17  3  1  0     0  0
 18 23  1  0     0  0
 19 14  2  0     0  0
 20 15  2  0     0  0
 21  9  1  0     0  0
 22  9  2  0     0  0
 23 14  1  0     0  0
 24 25  2  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 28  1  0     0  0
 28 15  1  0     0  0
  5  8  2  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
   -1.5458    2.1833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8208   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.5375    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5458    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -2.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3417    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458    3.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042   -2.3542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8208    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  4  2  0     0  0
 15 11  2  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 12  1  0     0  0
 19 23  1  0     0  0
 20 11  1  0     0  0
  5 21  1  6     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     1  0            999 V2000
   -2.0721  -24.7169    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2887  -25.5127    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5988  -25.9647    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9557  -25.4482    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2482  -24.6771    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7999  -23.9879    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0248  -24.0358    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4768  -23.3465    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1052  -22.6089    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7229  -22.5649    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1712  -23.2549    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5564  -21.9182    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9625  -21.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2612  -22.3471    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1485  -21.4895    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0601  -25.8053    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.6961  -25.2801    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4648  -25.5695    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6014  -26.3835    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9629  -26.9074    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1877  -26.6173    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5485  -27.1388    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0980  -27.7213    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3739  -26.6731    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
 12 13  1  0     0  0
  6  7  2  0     0  0
 12 14  2  0     0  0
  2  3  1  0     0  0
 12 15  2  0     0  0
  7  8  1  0     0  0
 16  2  1  6     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  1  1     0  0
 11  6  1  0     0  0
 20 23  1  6     0  0
  5  6  1  0     0  0
 19 24  1  6     0  0
M  END

><pIC50 value against TTDS00306>
8.63827216398241

><pIC50 value against TTDR01224>
8.60205999132796

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    6.1667   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0375   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.4167    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  5  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

  SciTegic01161211242D

 20 21  0  0  0  0            999 V2000
   11.1134   -4.8207    0.0000 C   0  0
    9.6811   -4.8136    0.0000 C   0  0
    9.6780   -5.6415    0.0000 C   0  0
   10.3979   -6.0573    0.0000 C   0  0
   11.1121   -5.6444    0.0000 C   0  0
   11.8271   -6.0577    0.0000 S   0  0
   11.8267   -6.8835    0.0000 N   0  0
   12.6622   -6.0568    0.0000 O   0  0
   12.0513   -5.2573    0.0000 O   0  0
   10.3978   -4.4034    0.0000 C   0  0
    8.9674   -4.3980    0.0000 N   0  0
    8.2507   -4.8082    0.0000 C   0  0
    7.5371   -4.3926    0.0000 C   0  0
    8.2476   -5.6340    0.0000 O   0  0
    6.8171   -5.6286    0.0000 C   0  0
    6.8238   -4.8066    0.0000 C   0  0
    6.1162   -4.3918    0.0000 C   0  0
    5.4018   -4.7978    0.0000 C   0  0
    5.3992   -5.6229    0.0000 C   0  0
    6.1073   -6.0340    0.0000 C   0  0
 10  2  1  0
  4  5  2  0
  2 11  1  0
  5  1  1  0
 11 12  1  0
  1 10  2  0
 12 13  1  0
 13 16  1  0
  5  6  1  0
 12 14  2  0
  2  3  2  0
  6  7  1  0
 15 16  2  0
 16 17  1  0
  6  8  2  0
 17 18  2  0
  3  4  1  0
 18 19  1  0
  6  9  2  0
 19 20  2  0
 20 15  1  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
8.11918640771921

$$$$

  SciTegic01161211252D

 23 25  0  0  0  0            999 V2000
    4.3582   -8.4842    0.0000 C   0  0
    4.3570   -9.3128    0.0000 N   0  0
    5.0728   -9.7262    0.0000 C   0  0
    5.7903   -9.3123    0.0000 C   0  0
    5.7874   -8.4806    0.0000 C   0  0
    5.0710   -8.0709    0.0000 C   0  0
    6.5013   -8.0648    0.0000 S   0  0
    6.5064   -9.7242    0.0000 S   0  0
    7.2212   -9.3101    0.0000 N   0  0
    6.0870  -10.4370    0.0000 O   0  0
    6.9132  -10.4370    0.0000 O   0  0
    6.4982   -7.2387    0.0000 C   0  0
    7.1668   -6.7484    0.0000 S   0  0
    5.8301   -6.7534    0.0000 N   0  0
    6.0824   -5.9668    0.0000 C   0  0
    6.9072   -5.9658    0.0000 C   0  0
    7.3169   -5.2522    0.0000 C   0  0
    6.9031   -4.5392    0.0000 C   0  0
    6.0751   -4.5441    0.0000 C   0  0
    5.6691   -5.2582    0.0000 C   0  0
    7.3147   -3.8217    0.0000 N   0  3
    6.8993   -3.1089    0.0000 O   0  0
    8.1397   -3.8183    0.0000 O   0  5
  8 11  2  0
  5  6  2  0
  7 12  1  0
 15 14  1  0
  6  1  1  0
 13 16  1  0
  1  2  2  0
 12 13  1  0
 14 12  2  0
  5  7  1  0
  3  4  2  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
  2  3  1  0
 21 22  2  0
 21 23  1  0
 18 21  1  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
7.02319166266193

><pIC50 value against TTDR01224>
5.05354773498693

$$$$

          11280715122D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9000   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6500   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3375   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9250   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2750   -5.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -4.9792    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  9  2  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12 19  1  0     0  0
 13  6  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  2  1  0     0  0
 17  7  2  0     0  0
 18 11  2  0     0  0
 19 21  1  0     0  0
 20  8  1  0     0  0
 21 13  2  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24  9  1  0     0  0
 25 26  1  0     0  0
 26 24  2  0     0  0
  8  6  2  0     0  0
 23 21  1  0     0  0
 25 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    0.8625   -3.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1792   -2.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5375   -2.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2667   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7375   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 22  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20  4  2  0     0  0
 21  4  1  0     0  0
 22 29  1  0     0  0
 23 10  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 32  1  0     0  0
 30  5  1  0     0  0
 31  6  2  0     0  0
 32 26  1  0     0  0
 33 16  2  0     0  0
 34 17  1  0     0  0
 35 30  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 36  2  0     0  0
 25 26  2  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.21467016498923

><pIC50 value against TTDR01224>
5.97881070093006

$$$$

  SciTegic01161211212D

 57 59  0  0  0  0            999 V2000
    2.8902  -10.6458    0.0000 C   0  0
    2.8891  -11.4732    0.0000 C   0  0
    3.6039  -11.8860    0.0000 C   0  0
    4.3203  -11.4727    0.0000 C   0  0
    4.3175  -10.6422    0.0000 C   0  0
    3.6021  -10.2330    0.0000 C   0  0
    2.1757  -10.2335    0.0000 C   0  0
    1.4613  -10.6461    0.0000 N   0  0
    5.0355  -11.8841    0.0000 S   0  0
    5.7493  -11.4704    0.0000 N   0  0
    4.6167  -12.5958    0.0000 O   0  0
    5.4417  -12.5958    0.0000 O   0  0
    0.7467  -10.2338    0.0000 S   0  0
    0.0324  -10.6465    0.0000 C   0  0  2  0  0  0
   -0.6836  -10.2270    0.0000 O   0  0
   -1.3959  -10.6362    0.0000 C   0  0  1  0  0  0
   -1.3999  -11.4615    0.0000 C   0  0  2  0  0  0
   -0.6855  -11.8760    0.0000 C   0  0  1  0  0  0
    0.0329  -11.4652    0.0000 C   0  0  1  0  0  0
    0.7467  -11.8789    0.0000 O   0  0
   -2.1159  -11.8715    0.0000 O   0  0
   -0.6881  -12.7010    0.0000 O   0  0
   -2.1089  -10.2211    0.0000 C   0  0
   -1.4039  -13.1113    0.0000 C   0  0
   -1.4065  -13.9363    0.0000 C   0  0
   -2.1171  -12.6965    0.0000 O   0  0
    0.7453  -12.7039    0.0000 C   0  0
    1.4590  -13.1177    0.0000 C   0  0
    0.0301  -13.1152    0.0000 O   0  0
   -2.1060   -9.3961    0.0000 O   0  0
   -1.3900   -8.9862    0.0000 C   0  0
   -1.3871   -8.1612    0.0000 C   0  0
   -0.6770   -9.4012    0.0000 O   0  0
   -2.8305  -11.4596    0.0000 C   0  0  1  0  0  0
   -2.8236  -10.6298    0.0000 O   0  0
   -3.5332  -10.2161    0.0000 C   0  0  1  0  0  0
   -4.2508  -10.6237    0.0000 C   0  0  2  0  0  0
   -4.2543  -11.4497    0.0000 C   0  0  1  0  0  0
   -3.5401  -11.8680    0.0000 C   0  0  1  0  0  0
   -3.5433  -12.6930    0.0000 O   0  0
   -4.9630  -10.2073    0.0000 O   0  0
   -4.9709  -11.8585    0.0000 O   0  0
   -3.5286   -9.3911    0.0000 C   0  0
   -4.9583   -9.3823    0.0000 C   0  0
   -5.6705   -8.9658    0.0000 C   0  0
   -4.2416   -8.9738    0.0000 O   0  0
   -5.6832  -11.4422    0.0000 C   0  0
   -6.4002  -11.8510    0.0000 C   0  0
   -5.6789  -10.6172    0.0000 O   0  0
   -4.2593  -13.1028    0.0000 C   0  0
   -4.2624  -13.9278    0.0000 C   0  0
   -4.9722  -12.6876    0.0000 O   0  0
   -2.8100   -8.9767    0.0000 O   0  0
   -2.8393   -8.1522    0.0000 C   0  0
   -3.5679   -7.7654    0.0000 C   0  0
   -2.1399   -7.7146    0.0000 O   0  0
   -2.1208  -11.0417    0.0000 H   0  0
 27 28  1  0
 14 13  1  1
 27 29  2  0
 14 15  1  0
 23 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 34 21  1  0
 34 35  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  6
  4  5  1  0
 37 41  1  6
 19 20  1  6
 38 42  1  1
  9 10  1  0
 36 43  1  1
 17 21  1  6
 41 44  1  0
  2  3  1  0
 44 45  1  0
 18 22  1  1
 44 46  2  0
  9 11  2  0
 42 47  1  0
 16 23  1  1
 47 48  1  0
  5  6  2  0
 47 49  2  0
 22 24  1  0
 40 50  1  0
  9 12  2  0
 50 51  1  0
 24 25  1  0
 50 52  2  0
  6  1  1  0
 43 53  1  0
 24 26  2  0
 53 54  1  0
  8 13  1  0
 54 55  1  0
 20 27  1  0
 54 56  2  0
  1  2  2  0
 34 57  1  1
M  END

><pIC50 value against TTDS00306>
7.88272870434424

><pIC50 value against TTDR01224>
5.46092390120722

$$$$

          11280715312D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.0375   -0.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0500   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0417   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6375   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5250   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5625   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15 18  2  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20  4  1  0     0  0
 21 16  1  0     0  0
 19 15  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

  SciTegic05161214222D

 38 39  0  0  0  0            999 V2000
    1.5737  -12.9443    0.0000 C   0  0
    1.5407  -13.7686    0.0000 S   0  0
    2.2381  -14.2094    0.0000 N   0  0
    0.7159  -13.7275    0.0000 O   0  0
    1.0983  -14.4585    0.0000 O   0  0
    0.8118  -10.0706    0.0000 N   0  0
    0.1064  -10.4986    0.0000 C   0  0
   -0.6168  -10.1017    0.0000 N   0  0
    0.1244  -11.3234    0.0000 S   0  0
   -0.6348   -9.2769    0.0000 C   0  0  2  0  0  0
    0.0739   -8.8448    0.0000 O   0  0
    0.0580   -8.0236    0.0000 C   0  0  1  0  0  0
   -0.6635   -7.6228    0.0000 C   0  0  2  0  0  0
   -1.3707   -8.0496    0.0000 C   0  0  1  0  0  0
   -1.3564   -8.8771    0.0000 C   0  0  1  0  0  0
   -2.0635   -9.3020    0.0000 O   0  0
   -2.0926   -7.6502    0.0000 O   0  0
   -0.6784   -6.7979    0.0000 O   0  0
    0.7649   -7.5983    0.0000 C   0  0
    1.4867   -7.9979    0.0000 O   0  0
    1.5321  -10.4716    0.0000 C   0  0
   -2.7851   -8.9020    0.0000 C   0  0
   -2.7995   -8.0772    0.0000 O   0  0
   -3.4922   -9.3270    0.0000 C   0  0
   -2.1078   -6.8254    0.0000 C   0  0
   -2.8297   -6.4261    0.0000 C   0  0
   -1.4010   -6.3998    0.0000 O   0  0
    0.0286   -6.3727    0.0000 C   0  0
    0.0137   -5.5478    0.0000 O   0  0
    0.7503   -6.7723    0.0000 C   0  0
    1.5015   -8.8228    0.0000 C   0  0
    1.5450  -11.2965    0.0000 C   0  0
    0.8357  -11.7187    0.0000 C   0  0
    0.8482  -12.5428    0.0000 C   0  0
    2.2799  -12.5169    0.0000 C   0  0
    2.2638  -11.6941    0.0000 C   0  0
    0.7946   -9.2480    0.0000 O   0  0
    2.2233   -9.2223    0.0000 C   0  0
 10 11  1  0
 19 20  1  0
  2  3  1  0
 21  6  1  0
  1  2  1  0
 16 22  1  0
  6  7  1  0
 22 23  2  0
  2  4  2  0
 22 24  1  0
  7  8  1  0
 17 25  1  0
 10 15  1  0
 25 26  1  0
 11 12  1  0
 25 27  2  0
 12 13  1  0
 18 28  1  0
 13 14  1  0
 28 29  2  0
 14 15  1  0
 28 30  1  0
 20 31  1  0
 15 16  1  6
 21 32  1  0
  7  9  2  0
 32 33  2  0
 14 17  1  1
 33 34  1  0
 34  1  2  0
  2  5  2  0
  1 35  1  0
 13 18  1  6
 35 36  2  0
 36 32  1  0
 10  8  1  1
 31 37  2  0
 12 19  1  1
 31 38  1  0
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR01224>
7

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 40  0     0  0            999 V2000
    6.1792   -6.9167    0.0000 N   0  3  0  0  0  0           0  0  0
    4.0167   -1.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3625   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.8917   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7500   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -8.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7125   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -6.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 12  2  0     0  0
 21  5  1  0     0  0
 22  4  1  0     0  0
 23 26  2  0     0  0
 24 27  1  0     0  0
 25 12  1  0     0  0
 26 28  1  0     0  0
 27 28  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 31 19  2  0     0  0
 32 19  1  0     0  0
 33 21  1  0     0  0
 34 22  1  0     0  0
 35 22  1  0     0  0
 36 21  1  0     0  0
 37 32  2  0     0  0
 38 31  1  0     0  0
 39 38  2  0     0  0
  7  8  1  0     0  0
 37 39  1  0     0  0
 24 10  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
6.11069829749369

$$$$

          08180812492D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -2.7500   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6682   -1.3326    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3375   -0.8458    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0026   -1.3326    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2353   -2.7804    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0566   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5422   -3.3577    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2077   -4.1128    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3828   -4.1979    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9008   -3.5309    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3388   -0.0208    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6199    0.3950    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6192    1.2164    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.3324    1.6317    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0481    1.2193    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.0505    0.3917    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.7659   -0.0191    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4794    0.3950    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1948   -0.0158    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4775    1.2200    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7618    1.6332    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7602    2.4582    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4739    2.8720    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0450    2.8693    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3306    2.4567    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6152    2.8676    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6133    3.6926    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9016    2.4535    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9038    1.6273    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1902    1.2132    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5252    1.6241    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2387    1.2100    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5270    2.4491    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6926   -4.7802    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.2833   -5.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0672   -5.3183    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3145   -4.2382    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  1  1     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  5  1  2  0     0  0
 19 21  2  0     0  0
 10 11  2  0     0  0
 16 22  1  1     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  1  6  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 23 25  2  0     0  0
 12  4  1  6     0  0
 15 26  1  6     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  6  7  2  0     0  0
 27 29  2  0     0  0
  2  3  2  0     0  0
 14 30  1  1     0  0
  7  8  1  0     0  0
 30 31  1  0     0  0
  3  4  1  0     0  0
 31 32  1  0     0  0
 12 17  1  0     0  0
 32 33  1  0     0  0
 13 14  1  0     0  0
 32 34  2  0     0  0
 14 15  1  0     0  0
  9 35  1  0     0  0
 15 16  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 35 37  2  0     0  0
  8  9  2  0     0  0
 35 38  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.67778070526608

><pIC50 value against TTDR01224>
8.79588001734407

$$$$

  Mrv0541 04051115152D          

 17 18  0  0  0  0            999 V2000
    1.6815    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -1.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    2.2261    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 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.55752023093555

><pIC50 value against TTDR01224>
5.65560772631489

$$$$

  SciTegic08171211362D

 29 31  0  0  0  0            999 V2000
    5.8280  -14.5788    0.0000 C   0  0  1  0  0  0
    5.8366  -15.4002    0.0000 C   0  0  2  0  0  0
    6.5498  -15.8078    0.0000 O   0  0
    5.1225  -15.8131    0.0000 C   0  0  1  0  0  0
    5.1289  -16.6379    0.0000 O   0  0
    4.4092  -15.4054    0.0000 C   0  0  1  0  0  0
    3.6987  -15.8204    0.0000 O   0  0
    4.4064  -14.5825    0.0000 C   0  0  2  0  0  0
    5.1147  -14.1711    0.0000 O   0  0
    3.6931  -14.1748    0.0000 C   0  0
    3.6882  -13.3557    0.0000 O   0  0
    7.2552  -14.5736    0.0000 C   0  0
    6.5410  -14.1616    0.0000 S   0  3
    7.9718  -14.1600    0.0000 C   0  0
    8.6352  -14.6463    0.0000 N   0  0
    9.3089  -14.1701    0.0000 N   0  0
    9.0587  -13.3821    0.0000 N   0  0
    8.2331  -13.3739    0.0000 C   0  0
    9.4658  -12.6612    0.0000 C   0  0
   10.2931  -12.6546    0.0000 C   0  0
   10.6959  -11.9348    0.0000 C   0  0
   10.2767  -11.2224    0.0000 C   0  0
    9.4462  -11.2343    0.0000 C   0  0
    9.0430  -11.9549    0.0000 C   0  0
   10.6784  -10.5014    0.0000 S   0  0
   11.0838   -9.7786    0.0000 N   0  0
   11.3995  -10.9068    0.0000 O   0  0
    9.9565  -10.1018    0.0000 O   0  0
    6.5384  -13.3401    0.0000 O   0  5
  2  3  1  6
  2  4  1  0
  4  5  1  1
  4  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  6  7  1  1
 17 19  1  0
  6  8  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  8 10  1  1
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  9  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 13 12  1  0
 25 26  1  0
  1  2  1  0
 25 27  2  0
 12 14  1  0
 25 28  2  0
  1 13  1  1
 14 15  1  0
 13 29  1  0
M  CHG  2  13   1  29  -1
M  END

><pIC50 value against TTDS00306>
8.53760200210104

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -1.6583   -1.6167    0.0000 B   0  0  0  0  0  0           0  0  0
    5.4917   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3958   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958   -0.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9708   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -0.0875    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  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9 17  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 21  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16 24  2  0     0  0
 17 25  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26  6  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  5  1  0     0  0
  5  6  1  0     0  0
 23 21  2  0     0  0
 16  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
7.16115090926274

$$$$

  SciTegic11161111432D

 37 38  0  0  0  0            999 V2000
   14.1417  -15.7542    0.0000 O   0  0
   14.1458  -16.5792    0.0000 S   0  0
   14.8582  -16.1631    0.0000 O   0  0
   10.1708  -16.1417    0.0000 O   0  0
   10.5875  -16.8583    0.0000 S   0  0
   10.9998  -16.1392    0.0000 O   0  0
    4.1583  -22.2208    0.0000 N   0  0
    4.8728  -21.8083    0.0000 C   0  0  2  0  0  0
    5.5873  -22.2208    0.0000 C   0  0
    6.3017  -21.8083    0.0000 O   0  0
    5.5873  -23.0458    0.0000 O   0  0
    4.8728  -20.9833    0.0000 C   0  0
    5.5873  -20.5708    0.0000 C   0  0
    5.5873  -19.7458    0.0000 C   0  0
    6.3017  -19.3333    0.0000 C   0  0
    6.3017  -18.5083    0.0000 N   0  0
    7.0162  -18.0958    0.0000 C   0  0
    7.0162  -17.2708    0.0000 S   0  0
    7.7307  -18.5083    0.0000 N   0  0
    8.4452  -18.0958    0.0000 C   0  0
    4.8728  -23.4583    0.0000 B   0  0
    4.8728  -24.2833    0.0000 C   0  0
    4.1583  -23.0458    0.0000 C   0  0
    3.4439  -23.4583    0.0000 C   0  0
    4.1583  -24.6958    0.0000 C   0  0
    9.1595  -18.5107    0.0000 C   0  0
    9.8735  -18.0989    0.0000 C   0  0
    9.8739  -17.2730    0.0000 C   0  0
    9.1544  -16.8607    0.0000 C   0  0
    8.4434  -17.2748    0.0000 C   0  0
   11.3029  -17.2711    0.0000 N   0  0
   12.0172  -16.8584    0.0000 C   0  0
   12.7704  -17.1934    0.0000 S   0  0
   13.3223  -16.5802    0.0000 C   0  0
   12.9096  -15.8658    0.0000 N   0  0
   12.1027  -16.0376    0.0000 N   0  0
   14.5592  -17.2931    0.0000 N   0  0
 19 20  1  0
  5  4  2  0
 11 21  1  0
  8 12  1  1
 21 22  1  0
  6  5  2  0
 21 23  1  0
 12 13  1  0
 23 24  1  0
  7  8  1  0
 22 25  1  0
 13 14  1  0
 20 26  2  0
 26 27  1  0
 14 15  1  0
 27 28  2  0
  8  9  1  0
 28 29  1  0
 15 16  1  0
 29 30  2  0
 30 20  1  0
 28  5  1  0
  2  1  2  0
  5 31  1  0
 16 17  1  0
 31 32  1  0
 32 33  1  0
  9 10  2  0
 17 18  2  0
  3  2  2  0
 17 19  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
 34  2  1  0
  9 11  1  0
  2 37  1  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
8.49485002168009

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    9.4042   -3.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5375   -2.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2375   -3.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5250   -3.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0000   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7625   -3.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2375   -4.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7625   -4.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3000   -1.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -4.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5250   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -0.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6250   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -4.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -3.9417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5042   -3.9500    0.0000 H   0  0  0  0  0  0           0  0  0
    0.2250   -5.2625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 24  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 22  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 32  1  0     0  0
 23 19  2  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 29  1  0     0  0
  8 28  1  1     0  0
 29 19  1  0     0  0
  2 30  1  1     0  0
 31 15  1  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 36  2  0     0  0
  3 35  1  1     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 33 38  1  6     0  0
 24 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 34 37  1  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 33 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

  SciTegic01161211252D

 18 18  0  0  0  0            999 V2000
   -3.8348  -11.3500    0.0000 C   0  0
   -3.1211  -12.5902    0.0000 C   0  0
   -2.4047  -12.1769    0.0000 C   0  0
   -2.4075  -11.3463    0.0000 C   0  0
   -3.1229  -10.9372    0.0000 C   0  0
   -3.1254  -10.1122    0.0000 S   0  0
   -2.4121   -9.6976    0.0000 N   0  0
   -3.5458   -9.3917    0.0000 O   0  0
   -3.9292  -10.3208    0.0000 O   0  0
   -3.1213  -13.4152    0.0000 N   0  0
   -3.8359  -13.8275    0.0000 C   0  0
   -3.8361  -14.6525    0.0000 O   0  0
   -4.5503  -13.4149    0.0000 C   0  0
   -4.5501  -12.5899    0.0000 C   0  0
   -5.2648  -13.8272    0.0000 C   0  0
   -3.8355  -12.1775    0.0000 C   0  0
   -5.2644  -12.1772    0.0000 C   0  0
   -5.2642  -11.3522    0.0000 C   0  0
  3  4  1  0
  6  9  2  0
 16  2  1  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
M  END

><pIC50 value against TTDS00306>
6.65757731917779

><pIC50 value against TTDR01224>
5.76700388960785

$$$$

          11280714532D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    3.3292   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -7.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0625   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -7.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0167   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -7.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -8.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -8.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2167   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1125   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0917   -7.3042    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  1  0     0  0
  6  3  1  0     0  0
  7 18  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 26  1  0     0  0
 12 27  1  0     0  0
 13 25  1  0     0  0
 14  2  1  0     0  0
 15 20  1  0     0  0
 16 30  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21  6  2  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 29  1  0     0  0
 31 11  1  0     0  0
 32 13  1  0     0  0
 33 12  1  0     0  0
  6  5  1  0     0  0
 28 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

  SciTegic08241115302D

 20 20  0  0  0  0            999 V2000
    9.2583    1.4750    0.0000 O   0  0
   10.0833    1.4750    0.0000 S   0  0
    9.6708    2.1895    0.0000 O   0  0
    9.3778    0.2333    0.0000 C   0  0
    9.3766   -0.5940    0.0000 C   0  0
   10.0914   -1.0069    0.0000 C   0  0
   10.8079   -0.5936    0.0000 C   0  0
   10.8050    0.2370    0.0000 C   0  0
   10.0896    0.6461    0.0000 C   0  0
   10.8004    1.8857    0.0000 N   0  0
   10.0912   -1.8319    0.0000 O   0  0
   10.8056   -2.2446    0.0000 C   0  0
   11.5202   -1.8323    0.0000 C   0  0
   12.2345   -2.2449    0.0000 C   0  0
   12.9491   -1.8326    0.0000 C   0  0
   13.6635   -2.2453    0.0000 C   0  0
   14.3780   -1.8329    0.0000 O   0  0
   15.0924   -2.2456    0.0000 N   0  3
   15.8099   -1.8366    0.0000 O   0  0
   15.0951   -3.0739    0.0000 O   0  5
  3  2  2  0
  2  1  2  0
  5  6  1  0
  6 11  1  0
  8  9  2  0
 11 12  1  0
  9  4  1  0
 12 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
 15 16  1  0
  2 10  1  0
 16 17  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

  SciTegic02211115552D

 47 50  0  0  0  0            999 V2000
   17.6027  -20.1916    0.0000 C   0  0
   17.6016  -21.0190    0.0000 C   0  0
   18.3164  -21.4319    0.0000 C   0  0
   19.0328  -21.0185    0.0000 C   0  0
   19.0300  -20.1880    0.0000 C   0  0
   18.3146  -19.7789    0.0000 C   0  0
   19.7480  -21.4299    0.0000 N   0  0
   18.3079  -18.9496    0.0000 N   0  0
   18.9740  -18.4627    0.0000 N   0  0
   18.7166  -17.6789    0.0000 C   0  0
   17.8917  -17.6813    0.0000 C   0  0
   17.6390  -18.4667    0.0000 C   0  0
   16.8592  -18.7243    0.0000 C   0  0
   16.2445  -18.1724    0.0000 C   0  0
   15.4613  -18.4291    0.0000 C   0  0
   15.2915  -19.2374    0.0000 C   0  0
   15.9112  -19.7884    0.0000 C   0  0
   16.6921  -19.5288    0.0000 C   0  0
   17.4048  -17.0153    0.0000 C   0  0
   17.7381  -16.2607    0.0000 O   0  0
   16.5845  -17.1040    0.0000 O   0  0
   16.0976  -16.4380    0.0000 C   0  0
   15.2774  -16.5267    0.0000 C   0  0
   19.1996  -17.0100    0.0000 C   0  0
   20.0203  -17.0937    0.0000 N   0  0
   20.5032  -16.4249    0.0000 C   0  0
   21.3279  -16.4168    0.0000 N   0  0
   21.5805  -15.6313    0.0000 N   0  0
   20.9116  -15.1484    0.0000 C   0  0
   20.2456  -15.6353    0.0000 S   0  0
   18.8617  -16.2573    0.0000 O   0  0
   20.9091  -14.3234    0.0000 S   0  0
   21.6224  -13.9088    0.0000 N   0  0
   20.1083  -14.5333    0.0000 O   0  0
   20.4917  -13.6042    0.0000 O   0  0
   20.4618  -21.0163    0.0000 N   0  0
   21.1769  -21.4277    0.0000 C   0  0
   21.8907  -21.0140    0.0000 C   0  0
   21.1782  -22.2527    0.0000 C   0  0
   20.4644  -22.6663    0.0000 O   0  0
   21.8933  -22.6640    0.0000 O   0  0
   22.6058  -21.4254    0.0000 C   0  0
   21.8894  -20.1890    0.0000 O   0  0
   21.8946  -23.4890    0.0000 C   0  0
   22.6097  -23.9004    0.0000 C   0  0
   21.1808  -23.9027    0.0000 C   0  0
   21.8875  -24.3125    0.0000 C   0  0
  8  9  1  0
 22 23  1  0
 10 11  1  0
 10 24  1  0
 12  8  1  0
 24 25  1  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
  7 36  1  0
 17 18  2  0
 36 37  2  0
 18 13  1  0
 37 38  1  0
 12 13  1  0
 37 39  1  0
  9 10  2  0
 39 40  2  0
 11 19  1  0
 39 41  1  0
  4  5  1  0
 38 42  1  0
 19 20  2  0
 38 43  2  0
  2  3  1  0
 41 44  1  0
 19 21  1  0
 44 45  1  0
  5  6  2  0
 44 46  1  0
 21 22  1  0
 44 47  1  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
7

$$$$

  CDK    9/16/09,9:57

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9517   -5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -7.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -6.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -5.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -5.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -4.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -4.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -5.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -4.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -5.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -7.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -8.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -8.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
  3 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
M  CHG  1  11   1
M  CHG  1  12  -1
M  CHG  1  14   1
M  CHG  1  15  -1
M  END

><pIC50 value against TTDS00306>
5.55284196865778

><pIC50 value against TTDR01224>
5.11690664142431

$$$$

          11280715072D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    7.7917    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2792   -0.4542    0.0000 N   0  3  0  0  0  0           0  0  0
    8.5417    1.4958    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6250    0.3583    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792    1.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6500   -5.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4667    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667    0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292    2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -5.4292    0.0000 O   0  5  0  0  0  0           0  0  0
    6.6417   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542    1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 11  9  1  0     0  0
 12  3  2  0     0  0
 13  8  2  0     0  0
 14 17  2  0     0  0
 15  2  1  0     0  0
 16 31  1  0     0  0
 17 12  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 10  2  0     0  0
 25 10  2  0     0  0
 26  4  1  0     0  0
 27  8  1  0     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
 33 12  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 33  1  0     0  0
 39 36  2  0     0  0
 40 37  1  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 41  2  0     0  0
 44 39  1  0     0  0
  6 11  2  0     0  0
 32 16  2  0     0  0
 13 14  1  0     0  0
 42 43  1  0     0  0
 40 44  2  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.94309514866353

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

  SciTegic01161211212D

 35 39  0  0  0  0            999 V2000
   -4.1223   -1.6291    0.0000 C   0  0
   -4.1234   -2.4565    0.0000 C   0  0
   -3.4086   -2.8694    0.0000 C   0  0
   -3.4104   -1.2164    0.0000 C   0  0
   -2.6950   -1.6255    0.0000 C   0  0
   -2.6916   -2.4586    0.0000 C   0  0
   -1.9724   -2.8699    0.0000 C   0  0
   -1.2520   -2.4527    0.0000 C   0  0  1  0  0  0
   -1.2555   -1.6196    0.0000 C   0  0  2  0  0  0
   -1.9793   -1.2037    0.0000 O   0  0
   -3.4101   -3.6944    0.0000 O   0  0
   -4.8368   -1.2168    0.0000 O   0  0
   -1.9702   -3.6949    0.0000 O   0  0
   -0.5364   -2.8632    0.0000 O   0  0
   -0.5423   -1.2049    0.0000 C   0  0
    0.1727   -1.6172    0.0000 C   0  0
    0.1625    0.0328    0.0000 C   0  0
   -0.5472   -0.3836    0.0000 C   0  0
    0.8833   -0.3773    0.0000 C   0  0
    0.8831   -1.2043    0.0000 C   0  0
    1.5952   -1.6156    0.0000 O   0  0
    2.3121   -1.2046    0.0000 C   0  0
    2.3122   -0.3776    0.0000 C   0  0
    1.5956    0.0383    0.0000 O   0  0
    3.0272    0.0340    0.0000 C   0  0
    3.7412   -0.3794    0.0000 O   0  0
    3.0259   -1.6182    0.0000 C   0  0
    3.0209   -2.4427    0.0000 C   0  0
    3.7339   -2.8563    0.0000 C   0  0
    4.4500   -2.4449    0.0000 C   0  0
    4.4487   -1.6156    0.0000 C   0  0
    3.7351   -1.2058    0.0000 C   0  0
    5.1604   -1.2061    0.0000 O   0  0
    5.1588   -0.3811    0.0000 C   0  0
    5.1644   -2.8576    0.0000 O   0  0
  4  1  1  0
 19 17  1  0
  5 10  1  0
 17 18  2  0
 18 15  1  0
 19 20  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  3 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  1 12  1  0
 25 26  1  0
  2  3  1  0
 22 27  1  0
  7 13  2  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
  8 14  1  1
 29 30  2  0
  1  2  2  0
 30 31  1  0
  9 15  1  6
 31 32  2  0
 32 27  1  0
  5  4  2  0
 15 16  2  0
 33 34  1  0
 31 33  1  0
 16 20  1  0
 30 35  1  0
M  END

><pIC50 value against TTDS00306>
5.60032627851896

><pIC50 value against TTDR01224>
5.82681373158773

$$$$

          11280715312D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  3  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.60205999132796

$$$$

  SciTegic12131016252D

 18 19  0  0  0  0            999 V2000
    4.0502    1.6334    0.0000 C   0  0
    4.0502    0.8084    0.0000 N   0  0
    4.7628    0.4022    0.0000 C   0  0
    5.4753    0.8084    0.0000 C   0  0
    5.4753    1.6334    0.0000 C   0  0
    4.7628    2.0521    0.0000 C   0  0
    6.1915    2.0458    0.0000 O   0  0
    6.1897    0.3928    0.0000 S   0  0
    6.9012    0.8063    0.0000 N   0  0
    5.7706   -0.3151    0.0000 O   0  0
    6.5956   -0.3151    0.0000 O   0  0
    3.3358    0.3928    0.0000 C   0  0
    2.6203    0.8063    0.0000 C   0  0
    2.6221    1.6303    0.0000 C   0  0
    1.9073    2.0438    0.0000 C   0  0
    1.1960    1.6281    0.0000 C   0  0
    1.1999    0.7989    0.0000 C   0  0
    1.9111    0.3891    0.0000 C   0  0
  8  9  1  0
  2  3  1  0
  8 10  2  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 14 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
 18 13  1  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
5.38510278396687

$$$$

          05140812122D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    7.1379   -5.3680    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8447   -5.7935    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5666   -5.3942    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2734   -5.8197    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9953   -5.4204    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7006   -5.8469    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4220   -5.4483    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4376   -4.6226    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7258   -4.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0073   -4.5982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1590   -4.2223    0.0000 S   0  0  3  0  0  0           0  0  0
   12.8965   -3.8555    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7751   -3.4920    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5442   -4.9518    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4160   -5.7673    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7099   -5.3398    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9885   -5.7384    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9729   -6.5641    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6847   -6.9896    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4032   -6.5885    0.0000 C   0  0  0  0  0  0           0  0  0
 10  5  1  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  1  2  2  0     0  0
 11 13  2  0     0  0
  6  7  1  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
  1 15  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.74472749489669

$$$$

          11280715302D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
    9.1875   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8667   -7.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9042   -6.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1417   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8250   -8.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1000   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -9.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0542   -9.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -3.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7375  -10.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4625   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1125   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1667   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7875   -6.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5542   -6.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2667   -7.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7417   -7.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4292   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2250   -8.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4042   -8.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7000   -8.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4625   -8.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1792   -9.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3667   -9.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6542   -9.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3375   -9.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375  -11.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4417  -10.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1125  -10.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5000   -5.2417    0.0000 F   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  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13 11  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23  2  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34  9  1  0     0  0
 35 13  1  0     0  0
 36 35  2  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 10  1  0     0  0
 40 15  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90308998699194

><pIC50 value against TTDR01224>
5.83863199776503

$$$$

          11280715552D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   -1.0232  -15.5210    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2829  -15.8790    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2944  -15.2858    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0900  -14.5553    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9094  -14.7030    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3245  -13.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1496  -13.8513    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5682  -13.1385    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3933  -13.1432    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1576  -12.4212    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7954  -13.8636    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6197  -13.8686    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0356  -13.1531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6242  -12.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8013  -12.4340    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7514  -15.9078    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7391  -16.7552    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0225  -17.1657    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4555  -17.1657    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4555  -17.9908    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1679  -16.7552    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8843  -17.1657    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1679  -15.9302    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4555  -15.5156    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8607  -13.1556    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6843  -13.1554    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8595  -13.9806    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8634  -12.3305    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0182  -17.9908    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3052  -18.3976    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7312  -18.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1705  -18.4013    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1705  -19.2264    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8857  -17.9908    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5973  -16.7474    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3145  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5930  -15.9224    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8795  -15.5210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8809  -14.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5926  -14.2909    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5941  -13.4700    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3028  -14.7025    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 18 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15  9  1  0     0  0
 20 32  1  0     0  0
  1  2  1  0     0  0
 32 33  2  0     0  0
 16  1  1  1     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 22 35  1  0     0  0
  3  4  1  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 35 37  2  0     0  0
  4  5  2  0     0  0
 23 38  1  1     0  0
  8 10  2  0     0  0
 38 39  1  0     0  0
  5  1  1  0     0  0
 39 40  1  0     0  0
  9 11  2  0     0  0
 40 41  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

  SciTegic05161214222D

 58 60  0  0  0  0            999 V2000
    0.7802  -22.8945    0.0000 C   0  0
    0.7826  -23.7189    0.0000 C   0  0
    1.4948  -24.1320    0.0000 C   0  0
    2.2137  -23.7182    0.0000 C   0  0
    2.2093  -22.8890    0.0000 C   0  0
    1.4921  -22.4816    0.0000 C   0  0
    0.0683  -22.4823    0.0000 N   0  0
   -0.6474  -22.8950    0.0000 C   0  0
   -1.3592  -22.4828    0.0000 N   0  0
   -0.6471  -23.7200    0.0000 S   0  0
    2.9263  -24.1332    0.0000 S   0  0
    3.6412  -23.7190    0.0000 N   0  0
    2.5085  -24.8408    0.0000 O   0  0
    3.3335  -24.8408    0.0000 O   0  0
   -1.3595  -21.6578    0.0000 C   0  0  2  0  0  0
   -0.6428  -21.2389    0.0000 O   0  0
   -0.6401  -20.4193    0.0000 C   0  0  1  0  0  0
   -1.3533  -20.0012    0.0000 C   0  0  2  0  0  0
   -2.0718  -20.4121    0.0000 C   0  0  1  0  0  0
   -2.0729  -21.2411    0.0000 C   0  0  1  0  0  0
   -2.7913  -21.6492    0.0000 O   0  0
   -2.7857  -19.9962    0.0000 O   0  0
   -1.3531  -19.1762    0.0000 O   0  0
    0.0738  -20.0065    0.0000 C   0  0
    0.7874  -20.4228    0.0000 O   0  0
   -3.5046  -21.2365    0.0000 C   0  0
   -4.2188  -21.6446    0.0000 O   0  0
   -3.4995  -20.4115    0.0000 C   0  0
   -2.7817  -19.1712    0.0000 C   0  0
    0.7830  -21.2478    0.0000 C   0  0
    1.4967  -21.6642    0.0000 C   0  0
    0.0691  -21.6565    0.0000 O   0  0
   -2.0639  -18.7621    0.0000 O   0  0
   -3.4956  -18.7594    0.0000 C   0  0
   -0.6350  -18.7676    0.0000 C   0  0  1  0  0  0
    0.0732  -19.1827    0.0000 O   0  0
    0.7880  -18.7751    0.0000 C   0  0  1  0  0  0
    0.7947  -17.9538    0.0000 C   0  0  2  0  0  0
    0.0813  -17.5342    0.0000 C   0  0  1  0  0  0
   -0.6388  -17.9442    0.0000 C   0  0  1  0  0  0
   -1.3531  -17.5290    0.0000 O   0  0
    0.0858  -16.7092    0.0000 O   0  0
    1.5109  -17.5451    0.0000 O   0  0
    1.4992  -19.1956    0.0000 C   0  0
    1.4942  -20.0205    0.0000 O   0  0
   -1.3509  -18.3551    0.0000 H   0  0
   -1.3508  -16.7040    0.0000 C   0  0
   -2.0641  -16.2895    0.0000 O   0  0
   -0.6351  -16.2936    0.0000 C   0  0
    0.8025  -16.3006    0.0000 C   0  0
    0.8071  -15.4756    0.0000 O   0  0
    1.5147  -16.7170    0.0000 C   0  0
    2.2233  -17.9612    0.0000 C   0  0
    2.9399  -17.5523    0.0000 O   0  0
    2.2192  -18.7862    0.0000 C   0  0
    2.2062  -20.4373    0.0000 C   0  0
    2.2012  -21.2623    0.0000 O   0  0
    2.9232  -20.0292    0.0000 C   0  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15  9  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 18 23  1  6
 17 24  1  1
 24 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 29 33  2  0
 29 34  1  0
 35 23  1  0
 35 36  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 39 42  1  1
 38 43  1  6
 37 44  1  1
 44 45  1  0
 35 46  1  1
 41 47  1  0
  1  2  2  0
 47 48  2  0
  2  3  1  0
 47 49  1  0
  3  4  2  0
 42 50  1  0
  4  5  1  0
 50 51  2  0
  5  6  2  0
 50 52  1  0
  6  1  1  0
 43 53  1  0
  1  7  1  0
 53 54  2  0
  7  8  1  0
 53 55  1  0
  8  9  1  0
 45 56  1  0
  8 10  2  0
 56 57  2  0
  4 11  1  0
 56 58  1  0
M  END

><pIC50 value against TTDS00306>
6.26841123481326

><pIC50 value against TTDR01224>
5.21896306137887

$$$$

          11280714532D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.8500   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1917   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -4.0625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7625   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2750   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3250   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4000   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -5.7417    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  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8 17  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 15  1  0     0  0
 13 20  1  0     0  0
 14 19  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  6  2  0     0  0
 22 13  2  0     0  0
 23 14  2  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 14  1  0     0  0
  5  6  1  0     0  0
 15 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.5667   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6542   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0875   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5625   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 18 20  2  0     0  0
 22  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.06550154875643

$$$$

  SciTegic03291108482D

 24 25  0  0  0  0            999 V2000
   -0.8633    3.1269    0.0000 S   0  0
   -5.1501   -3.4731    0.0000 F   0  0
   -4.0231   -3.7751    0.0000 F   0  0
   -4.8481   -2.3461    0.0000 F   0  0
   -0.8633    3.9519    0.0000 O   0  0
   -0.0383    3.1269    0.0000 O   0  0
   -2.2922   -0.1731    0.0000 O   0  0
   -0.8633   -0.1731    0.0000 N   0  0
   -1.5777   -1.4106    0.0000 N   0  0
   -1.6883    3.1269    0.0000 N   0  0
   -0.8633    2.3019    0.0000 C   0  0
   -3.7211   -2.6481    0.0000 C   0  0
   -4.4356   -3.0606    0.0000 C   0  0
   -0.8633    0.6519    0.0000 C   0  0
   -2.2922   -1.8231    0.0000 C   0  0
   -0.1488    1.8894    0.0000 C   0  0
   -1.5777    1.8894    0.0000 C   0  0
   -3.7211   -1.8231    0.0000 C   0  0
   -3.0067   -3.0606    0.0000 C   0  0
   -0.1488    1.0644    0.0000 C   0  0
   -1.5777    1.0644    0.0000 C   0  0
   -1.5777   -0.5856    0.0000 C   0  0
   -3.0067   -1.4106    0.0000 C   0  0
   -2.2922   -2.6481    0.0000 C   0  0
  1  5  2  0
  1  6  2  0
  1 10  1  0
  1 11  1  0
  2 13  1  0
  3 13  1  0
  4 13  1  0
  7 22  2  0
  8 14  1  0
  8 22  1  0
  9 15  1  0
  9 22  1  0
 11 16  2  0
 11 17  1  0
 12 13  1  0
 12 18  2  0
 12 19  1  0
 14 20  2  0
 14 21  1  0
 15 23  2  0
 15 24  1  0
 16 20  1  0
 17 21  2  0
 18 23  1  0
 19 24  2  0
M  END

><pIC50 value against TTDS00306>
5.93930215964639

><pIC50 value against TTDR01224>
8.01322826573375

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    7.6375   -6.2125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.4917   -1.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3625   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6292   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    6.3167   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2000   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20  8  2  0     0  0
 21 25  2  0     0  0
 22 26  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29 19  1  0     0  0
 15 19  2  0     0  0
 22  7  2  0     0  0
M  CHG  2   1   1   9  -1
M  END

><pIC50 value against TTDS00306>
7.36653154442041

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

  SciTegic01161211232D

 24 26  0  0  0  0            999 V2000
   -5.5642   -3.7599    0.0000 C   0  0
   -5.5654   -4.5866    0.0000 C   0  0
   -4.8510   -4.9992    0.0000 C   0  0
   -4.1351   -4.5862    0.0000 C   0  0
   -4.8528   -3.3474    0.0000 C   0  0
   -4.1326   -3.7550    0.0000 C   0  0
   -3.4235   -3.3374    0.0000 C   0  0
   -3.4283   -2.5105    0.0000 C   0  0
   -4.1485   -2.1028    0.0000 C   0  0
   -4.8639   -2.5222    0.0000 O   0  0
   -2.7065   -3.7445    0.0000 O   0  0
   -2.7173   -2.0931    0.0000 C   0  0
   -2.0004   -2.5002    0.0000 N   0  0
   -1.2894   -2.0829    0.0000 C   0  0
   -0.5744   -2.4937    0.0000 C   0  0
    0.1361   -2.0770    0.0000 C   0  0
    0.1306   -1.2517    0.0000 C   0  0
   -0.5913   -0.8448    0.0000 C   0  0
   -1.2989   -1.2638    0.0000 C   0  0
    0.8410   -0.8334    0.0000 S   0  0
    1.5585   -1.2395    0.0000 N   0  0
    0.1207   -0.4205    0.0000 O   0  0
    1.4198   -0.2456    0.0000 O   0  0
   -4.8512   -5.8237    0.0000 C   0  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
 17 20  1  0
  8  9  2  0
 20 21  1  0
  9 10  1  0
 20 22  2  0
  5  6  1  0
 20 23  2  0
  7 11  2  0
  3 24  1  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -0.6833   -1.4292    0.0000 B   0  0  0  0  0  0           0  0  0
    6.4667   -3.1042    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8000   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4125   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6125   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0250   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -1.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1792   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.8667    0.0000 C   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  4  1  0     0  0
  6  3  1  0     0  0
  7 14  1  0     0  0
  8 11  2  0     0  0
  9  1  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14 20  1  0     0  0
 15  7  1  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23  6  1  0     0  0
 24  5  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 17  2  0     0  0
  6  5  1  0     0  0
 22 20  2  0     0  0
  8 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.25963731050576

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    7.8917   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
   10.8000   -3.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3042   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5417   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2250   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    1.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -5.9292    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  8  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 13  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12 16  1  0     0  0
 13  3  1  0     0  0
 14 22  1  0     0  0
 15  2  1  0     0  0
 16 21  1  0     0  0
 17 11  2  0     0  0
 18 12  2  0     0  0
 19  5  2  0     0  0
 20  5  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 12  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 13  2  0     0  0
 22 24  2  0     0  0
 27  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

          08180812492D 1   1.00000     0.00000     0

 48 53  0     1  0            999 V2000
   12.9333  -21.0834    0.0000 C   0  0  1  0  0  0           0  0  0
   13.7583  -21.0834    0.0000 C   0  0  2  0  0  0           0  0  0
   14.0151  -20.2992    0.0000 C   0  0  1  0  0  0           0  0  0
   13.3458  -19.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6808  -20.2992    0.0000 C   0  0  2  0  0  0           0  0  0
   14.8001  -20.0454    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8960  -20.0446    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7241  -19.2378    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9394  -18.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7675  -18.1763    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3266  -19.5355    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3826  -17.6268    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2113  -16.8206    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4258  -16.5653    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8116  -17.1224    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9861  -17.9266    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4475  -21.7502    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6271  -21.6629    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1414  -22.3297    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2926  -20.9088    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3207  -22.2399    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8351  -22.9059    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1696  -23.6609    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9945  -23.7461    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4765  -23.0791    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2424  -21.7514    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9060  -22.5047    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3902  -23.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0854  -22.5899    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0491  -23.9230    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5325  -24.5906    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3540  -24.5057    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6897  -23.7474    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2043  -23.0830    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4691  -20.5279    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1373  -20.0439    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8834  -19.2588    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0584  -19.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3684  -18.5959    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1897  -18.6847    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6753  -18.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3408  -17.2636    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5159  -17.1785    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0339  -17.8454    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8257  -16.5961    0.0000 S   0  0  3  0  0  0           0  0  0
   18.2333  -15.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   18.5191  -17.0432    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1325  -16.1489    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
  3  6  1  1     0  0
  2 26  1  6     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  2  0     0  0
  5  7  1  1     0  0
 28 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 10  1  0     0  0
 33 34  2  0     0  0
 34 28  1  0     0  0
  6 35  1  0     0  0
  7  8  1  0     0  0
  1 17  1  6     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 38  6  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
 39 40  2  0     0  0
  4  5  1  0     0  0
 40 41  1  0     0  0
 18 20  2  0     0  0
 41 42  2  0     0  0
  9 10  1  0     0  0
 42 43  1  0     0  0
 19 21  2  0     0  0
 43 44  2  0     0  0
 44 39  1  0     0  0
 37 39  1  0     0  0
  5  1  1  0     0  0
 42 45  1  0     0  0
 21 22  1  0     0  0
 45 46  1  0     0  0
  9 11  2  0     0  0
 45 47  2  0     0  0
 22 23  2  0     0  0
 45 48  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.36957212497498

><pIC50 value against TTDR01224>
5.27572413039921

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 42  0     0  0            999 V2000
   -0.1625   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3167   -1.5792    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -2.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9292   -2.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9125   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.0917    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
    6.5625   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.3792    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 20  1  0     0  0
  9 17  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 28  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18  8  1  0     0  0
 19  2  1  0     0  0
 20 21  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 11  2  0     0  0
 24 12  1  0     0  0
 25 10  2  0     0  0
 26 15  2  0     0  0
 27 16  2  0     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 16  1  0     0  0
 31 24  1  0     0  0
 32 23  1  0     0  0
 33 11  1  0     0  0
 34 12  2  0     0  0
 35 23  1  0     0  0
 36 24  2  0     0  0
 37 34  1  0     0  0
 38 33  2  0     0  0
 39 37  2  0     0  0
 40 38  1  0     0  0
  4  6  2  0     0  0
 40 35  2  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

          11280715362D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    3.6917   -7.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -6.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7875   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -6.3125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7167   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -6.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -9.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -9.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -9.4500    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14  4  2  0     0  0
 15  4  2  0     0  0
 16  3  2  0     0  0
 17  5  2  0     0  0
 18  4  1  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 19  2  0     0  0
  8 10  2  0     0  0
  9  2  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280714532D 1   1.00000     0.00000     0

 43 44  0     0  0            999 V2000
    5.1792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.4875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9292   -2.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -2.0750    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8917   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8000   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9875   -5.6792    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2792   -5.6792    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5292   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2792   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8000   -7.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8042   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2750   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -5.6792    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6292   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3292   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3250   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5000   -7.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 26  1  0     0  0
 11 25  1  0     0  0
 12 24  1  0     0  0
 13 29  1  0     0  0
 14 40  1  0     0  0
 15  2  1  0     0  0
 16 27  1  0     0  0
 17 31  1  0     0  0
 18 13  2  0     0  0
 19 10  2  0     0  0
 20 12  2  0     0  0
 21 11  2  0     0  0
 22 14  2  0     0  0
 23  6  2  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 14  1  0     0  0
 28 37  1  0     0  0
 29 28  1  0     0  0
 30  7  1  0     0  0
 31 38  1  0     0  0
 32 16  1  0     0  0
 33 12  1  0     0  0
 34 13  1  0     0  0
 35 11  1  0     0  0
 36 10  1  0     0  0
 37 32  1  0     0  0
 38 28  1  0     0  0
 39 23  1  0     0  0
 40 42  1  0     0  0
 41 30  1  0     0  0
 42 43  1  0     0  0
 43 41  1  0     0  0
  5  6  1  0     0  0
 30 39  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

  SciTegic06011109532D

 27 29  0  0  0  0            999 V2000
    1.7886   -0.4586    0.0000 S   0  0
    1.3788   -1.1746    0.0000 O   0  0
    2.2038   -1.1715    0.0000 O   0  0
   -3.2115   -1.7118    0.0000 S   0  0
   -3.6246   -2.4260    0.0000 O   0  0
   -2.7996   -2.4266    0.0000 O   0  0
   -2.4958   -0.4729    0.0000 C   0  0
   -2.4970   -1.3000    0.0000 C   0  0
   -1.7824   -1.7128    0.0000 C   0  0
   -1.0661   -1.2995    0.0000 C   0  0
   -1.0690   -0.4693    0.0000 C   0  0
   -1.7842   -0.0603    0.0000 C   0  0
   -0.3563   -0.0542    0.0000 C   0  0
   -3.9257   -1.2988    0.0000 N   0  0
    0.3597   -0.4640    0.0000 C   0  0
    1.0726   -0.0488    0.0000 N   0  0
    2.5015   -0.0434    0.0000 C   0  0
    2.4984    0.7816    0.0000 C   0  0  2  0  0  0
    3.2113    1.1916    0.0000 C   0  0
    3.2101    2.0130    0.0000 C   0  0
    2.4959    2.4266    0.0000 C   0  0
    1.7812    2.0126    0.0000 C   0  0
    1.7807    1.1850    0.0000 C   0  0
    2.2752    1.6349    0.0000 C   0  0
    1.4752    1.8516    0.0000 C   0  0
    1.4752    1.4224    0.0000 C   0  0
    3.9257    0.7790    0.0000 O   0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8  4  1  0
 11 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  1  0
 16  1  1  0
  1 17  1  0
 18 17  1  6
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 18 24  1  0
 24 25  1  0
 24 26  1  0
 19 27  2  0
M  END

><pIC50 value against TTDS00306>
6.01637371287547

><pIC50 value against TTDR01224>
5.30416822717331

$$$$

  SciTegic12141210072D

 45 46  0  0  0  0            999 V2000
   13.0526   -2.3763    0.0000 C   0  0
    0.9096   -3.6043    0.0000 C   0  0
   13.8542   -2.1546    0.0000 S   0  0
    0.1081   -3.3826    0.0000 S   0  0
   12.3875   -1.8818    0.0000 S   0  0
    1.5748   -3.1097    0.0000 S   0  0
    2.2399   -3.5872    0.0000 C   0  0
   11.7224   -2.3593    0.0000 C   0  0
    1.1655   -4.3718    0.0000 N   0  0
   12.7968   -3.1438    0.0000 N   0  0
    1.9841   -4.3547    0.0000 N   0  0
   11.9782   -3.1438    0.0000 N   0  0
   11.0061   -1.9500    0.0000 N   0  0
    2.9562   -3.1779    0.0000 N   0  0
    3.6555   -3.5872    0.0000 C   0  0
   10.3068   -2.3763    0.0000 C   0  0
   14.0759   -2.9562    0.0000 O   0  0
   13.6154   -1.3531    0.0000 O   0  0
    0.3298   -2.5810    0.0000 O   0  0
   -0.1307   -4.1842    0.0000 O   0  0
   10.2898   -4.8493    0.0000 C   0  0
    5.8044   -4.8493    0.0000 C   0  0
    7.7486   -5.1392    0.0000 C   0  0
   14.6558   -1.9329    0.0000 N   0  0
   -0.6935   -3.1609    0.0000 N   0  0
    9.5905   -3.6043    0.0000 N   0  0
    5.0881   -3.6043    0.0000 N   0  0
    3.6555   -4.4229    0.0000 O   0  0
    9.5905   -1.9500    0.0000 O   0  0
    4.3888   -3.1779    0.0000 C   0  0
   10.3068   -3.1950    0.0000 C   0  0
   10.2898   -5.6679    0.0000 O   0  0
    6.5207   -4.4400    0.0000 O   0  0
    8.5672   -5.1392    0.0000 O   0  0
    9.5735   -4.4229    0.0000 C   0  0
    5.0881   -4.4229    0.0000 C   0  0
    7.3393   -3.6043    0.0000 N   0  0
    7.3393   -4.4229    0.0000 C   0  0
    5.8044   -3.1950    0.0000 C   0  0
    8.8742   -3.1950    0.0000 C   0  0
    7.3222   -5.8385    0.0000 O   0  0
    5.7873   -5.6679    0.0000 O   0  0
   11.0061   -4.4229    0.0000 O   0  0
    6.6400   -3.1950    0.0000 C   0  0
    8.0556   -3.1950    0.0000 C   0  0
  2  6  1  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7 14  1  0
  8  5  1  0
  9 11  1  0
 10  1  2  0
 11  7  2  0
 12 10  1  0
 13  8  1  0
 14 15  1  0
 15 30  1  0
 16 13  1  0
 17  3  2  0
 18  3  2  0
 19  4  2  0
 20  4  2  0
 21 35  1  0
 22 36  1  0
 23 38  1  0
 24  3  1  0
 25  4  1  0
 26 31  1  0
 27 39  1  0
 28 15  2  0
 29 16  2  0
 30 27  1  0
 31 16  1  0
 32 21  2  0
 33 22  2  0
 34 23  2  0
 35 26  1  0
 36 27  1  0
 37 45  1  0
 38 37  1  0
 39 44  1  0
 40 26  1  0
 41 23  1  0
 42 22  1  0
 43 21  1  0
 44 37  1  0
 45 40  1  0
  8 12  2  0
  9  2  2  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  Mrv0541 04051115152D          

 14 14  0  0  0  0            999 V2000
    0.2888   -1.7331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.9794    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1402    2.3919    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2888    2.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  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 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END

><pIC50 value against TTDS00306>
7.20065945054642

><pIC50 value against TTDR01224>
6.48148606012211

$$$$

  CDK    6/4/10,11:42

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4361  -12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349  -13.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497  -13.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662  -13.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633  -12.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479  -11.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813  -13.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951  -13.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215  -11.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938  -12.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201  -13.6351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0102  -13.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7240  -13.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4392  -13.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530  -13.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8652  -13.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786  -13.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5777  -12.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8576  -11.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472  -12.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2910  -11.9742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0067  -12.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6958  -11.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000  -11.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  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  1  0  0  0  0 
  4  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  1  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8 10  2  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.15490195998574

$$$$

  SciTegic02211115552D

 47 52  0  0  0  0            999 V2000
    2.4361   -1.6250    0.0000 C   0  0
    2.4349   -2.4523    0.0000 C   0  0
    3.1497   -2.8652    0.0000 C   0  0
    3.8662   -2.4519    0.0000 C   0  0
    3.8633   -1.6213    0.0000 C   0  0
    3.1479   -1.2122    0.0000 C   0  0
    4.5813   -2.8632    0.0000 N   0  0
    5.2951   -2.4496    0.0000 N   0  0
    6.0102   -2.8610    0.0000 C   0  0
    3.1413   -0.3829    0.0000 N   0  0
    3.8073    0.1039    0.0000 N   0  0
    3.5500    0.8878    0.0000 C   0  0
    2.7250    0.8853    0.0000 C   0  0
    2.4724    0.1000    0.0000 C   0  0
    1.6925   -0.1577    0.0000 C   0  0
    1.0778    0.3943    0.0000 C   0  0
    0.2946    0.1376    0.0000 C   0  0
    0.1249   -0.6707    0.0000 C   0  0
    0.7446   -1.2217    0.0000 C   0  0
    1.5254   -0.9621    0.0000 C   0  0
    2.2381    1.5513    0.0000 C   0  0
    2.5714    2.3060    0.0000 O   0  0
    1.4179    1.4627    0.0000 O   0  0
    0.9310    2.1287    0.0000 C   0  0
    0.1108    2.0400    0.0000 C   0  0
    4.0329    1.5567    0.0000 C   0  0
    4.8536    1.4729    0.0000 N   0  0
    5.3365    2.1418    0.0000 C   0  0
    6.1613    2.1499    0.0000 N   0  0
    6.4138    2.9353    0.0000 N   0  0
    5.7449    3.4182    0.0000 C   0  0
    5.0789    2.9313    0.0000 S   0  0
    7.4359   -3.6820    0.0000 C   0  0
    7.4320   -2.8528    0.0000 C   0  0
    6.7171   -2.4452    0.0000 C   0  0
    3.6951    2.3094    0.0000 O   0  0
    5.7425    4.2484    0.0000 S   0  0
    6.4557    4.6588    0.0000 N   0  0
    4.9417    4.0333    0.0000 O   0  0
    5.3250    4.9625    0.0000 O   0  0
    6.7211   -4.0957    0.0000 C   0  0
    6.0099   -3.6849    0.0000 C   0  0
    5.3007   -4.0954    0.0000 C   0  0
    5.3014   -4.9165    0.0000 C   0  0
    6.0173   -5.3254    0.0000 C   0  0
    6.7236   -4.9126    0.0000 C   0  0
    6.7116   -1.6202    0.0000 O   0  0
 11 12  2  0
 21 23  1  0
  5  6  2  0
 23 24  1  0
  6  1  1  0
 24 25  1  0
  1  2  2  0
 12 26  1  0
 10 11  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 31 32  1  0
 14 10  1  0
 29 30  1  0
  6 10  1  0
  4  7  1  0
  3  4  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  9 42  2  0
 15 16  2  0
 41 33  2  0
  7  8  2  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35  9  1  0
 26 36  2  0
 17 18  2  0
 31 37  1  0
  8  9  1  0
 37 38  1  0
 18 19  1  0
 37 39  2  0
 13 14  2  0
 37 40  2  0
 19 20  2  0
 20 15  1  0
 41 42  1  0
 14 15  1  0
 42 43  1  0
  4  5  1  0
 43 44  2  0
 13 21  1  0
 44 45  1  0
  2  3  1  0
 45 46  2  0
 46 41  1  0
 21 22  2  0
 35 47  1  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.6292   -4.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7125   -2.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4167   -3.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7000   -3.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1792   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9417   -3.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4125   -4.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9417   -4.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4792   -1.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3500   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7875   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -4.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9125   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3125   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.5375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7042   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4125   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -3.8875    0.0000 H   0  0  0  0  0  0           0  0  0
    3.6917   -3.9000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4042   -5.2125    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  6     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 17 18  2  0     0  0
 15  4  1  0     0  0
  5  6  1  0     0  0
 13  7  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

  SciTegic04151115542D

 22 23  0  0  0  0            999 V2000
   25.8614  -13.4193    0.0000 C   0  0
   25.0375  -13.4140    0.0000 C   0  0
   24.6228  -14.1238    0.0000 C   0  0
   25.0308  -14.8393    0.0000 C   0  0
   25.8579  -14.8407    0.0000 C   0  0
   26.2690  -14.1303    0.0000 C   0  0
   27.0948  -14.1320    0.0000 S   0  0
   27.5062  -14.8479    0.0000 N   0  0
   27.3045  -13.3290    0.0000 O   0  0
   27.9175  -14.1298    0.0000 O   0  0
   23.7975  -14.1168    0.0000 N   0  0
   23.0825  -13.7033    0.0000 C   0  0
   22.3670  -14.1156    0.0000 N   0  0
   23.0832  -12.8775    0.0000 O   0  0
   21.6522  -13.7022    0.0000 C   0  0
   21.6547  -12.8761    0.0000 C   0  0
   20.9408  -12.4627    0.0000 C   0  0
   20.2243  -12.8751    0.0000 C   0  0
   20.2263  -13.7052    0.0000 C   0  0
   20.9409  -14.1148    0.0000 C   0  0
   20.9430  -14.9405    0.0000 O   0  0
   20.2289  -15.3553    0.0000 C   0  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00306>
5.39040559077478

><pIC50 value against TTDR01224>
7.03621217265444

$$$$

  SciTegic04301217312D

 10 10  0  0  0  0            999 V2000
   10.1383  -15.0471    0.0000 C   0  0
   10.1383  -15.8721    0.0000 C   0  0
   10.8504  -16.2806    0.0000 C   0  0
   11.5625  -15.8721    0.0000 C   0  0
   11.5625  -15.0471    0.0000 C   0  0
   10.8504  -14.6304    0.0000 C   0  0
   10.8504  -13.8054    0.0000 O   0  0
   12.2782  -14.6366    0.0000 C   0  0
   12.9916  -15.0513    0.0000 C   0  0
   13.7072  -14.6408    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  2  1  0
  5  8  1  0
  1  6  1  0
  8  9  1  0
  2  3  1  0
  9 10  1  0
M  END

><pIC50 value against TTDS00306>
6.42021640338319

><pIC50 value against TTDR01224>
5.11690664142431

$$$$

  SciTegic05161214222D

 28 29  0  0  0  0            999 V2000
   13.4217  -11.8123    0.0000 C   0  0
   13.4205  -12.6397    0.0000 C   0  0
   14.1353  -13.0525    0.0000 C   0  0
   14.8518  -12.6392    0.0000 C   0  0
   14.8489  -11.8087    0.0000 C   0  0
   14.1335  -11.3995    0.0000 C   0  0
   15.5669  -13.0506    0.0000 S   0  0
   16.2807  -12.6369    0.0000 N   0  0
   15.1481  -13.7623    0.0000 O   0  0
   15.9731  -13.7623    0.0000 O   0  0
   11.9923  -10.1626    0.0000 N   0  0
   11.2780  -10.5753    0.0000 C   0  0
   10.5634  -10.1630    0.0000 N   0  0
   11.2782  -11.4003    0.0000 S   0  0
   10.5632   -9.3380    0.0000 C   0  0  2  0  0  0
   11.2810   -8.9212    0.0000 O   0  0
   11.2828   -8.0998    0.0000 C   0  0  1  0  0  0
   10.5700   -7.6836    0.0000 C   0  0  1  0  0  0
    9.8538   -8.0951    0.0000 C   0  0  1  0  0  0
    9.8504   -8.9227    0.0000 C   0  0  1  0  0  0
    9.1342   -9.3323    0.0000 O   0  0
    9.1407   -7.6803    0.0000 O   0  0
   10.5730   -6.8586    0.0000 O   0  0
   11.9987   -7.6899    0.0000 C   0  0
   12.7117   -8.1049    0.0000 O   0  0
   12.7069  -10.5750    0.0000 N   0  0
   12.7071  -11.4000    0.0000 C   0  0
   11.9927  -11.8126    0.0000 O   0  0
  4  7  1  0
 15 13  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  1
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 11 26  1  0
  1  2  2  0
 26 27  1  0
 27  1  1  0
 12 14  2  0
 27 28  2  0
M  END

><pIC50 value against TTDS00306>
6.46344155742847

><pIC50 value against TTDR01224>
5.3936186348894

$$$$

  SciTegic12011113542D

 24 25  0  0  0  0            999 V2000
   25.0282  -19.2957    0.0000 O   0  0
   24.6229  -20.0143    0.0000 S   0  0
   25.4479  -20.0060    0.0000 O   0  0
   22.4929  -18.7661    0.0000 C   0  0
   22.4823  -19.5914    0.0000 C   0  0
   23.1932  -20.0087    0.0000 C   0  0
   23.9114  -19.6009    0.0000 C   0  0
   23.9143  -18.7717    0.0000 C   0  0
   23.2029  -18.3582    0.0000 C   0  0
   24.6191  -20.8423    0.0000 N   0  0
   21.7637  -18.3539    0.0000 N   0  0
   19.6037  -19.6516    0.0000 N   0  0
   20.3562  -20.0257    0.0000 C   0  0
   21.0658  -19.6038    0.0000 N   0  0
   21.0553  -18.7768    0.0000 C   0  0
   20.3294  -18.3734    0.0000 N   0  0
   19.6228  -18.7975    0.0000 C   0  0
   18.9018  -18.3965    0.0000 N   0  0
   18.1940  -18.8203    0.0000 C   0  0
   17.4731  -18.4193    0.0000 C   0  0
   16.7653  -18.8431    0.0000 C   0  0
   16.0443  -18.4420    0.0000 C   0  0
   15.3365  -18.8659    0.0000 O   0  0
   20.3350  -20.8506    0.0000 Cl  0  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 20 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 13 24  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.92445303860747

><pIC50 value against TTDR01224>
5.90483064856824

$$$$

          11280715312D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
   -1.9083   -0.0875    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3833   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3833   -5.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2583   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9333   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5083   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9083   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -2.4917    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9083    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3833   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -6.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1875   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3833   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 25  1  0     0  0
 17  2  1  0     0  0
 18  1  1  0     0  0
 19  3  2  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25 29  1  0     0  0
 26 10  1  0     0  0
 27 13  1  0     0  0
 28 12  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 25 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  SciTegic01161211233D

 35 37  0  0  0  0            999 V2000
   10.3375  -15.4141    0.0000 C   0  0
   10.3353  -16.2391    0.0000 C   0  0
   11.0501  -16.6535    0.0000 C   0  0
   11.7670  -16.2429    0.0000 C   0  0
   11.7692  -15.4179    0.0000 C   0  0
   11.0544  -15.0035    0.0000 C   0  0
    8.1864  -19.1222    0.0000 C   0  0
    8.1842  -19.9472    0.0000 C   0  0
    8.8948  -20.3616    0.0000 C   0  0
    8.8992  -18.7116    0.0000 C   0  0
    9.6140  -19.1260    0.0000 C   0  0
    9.6118  -19.9510    0.0000 C   0  0
   10.3224  -20.3653    0.0000 O   0  0
   11.0393  -19.9547    0.0000 C   0  0
   11.0415  -19.1297    0.0000 C   0  0
   10.3268  -18.7153    0.0000 C   0  0
   11.7541  -20.3691    0.0000 O   0  0
   10.3289  -17.8903    0.0000 C   0  0
    9.6183  -17.4760    0.0000 C   0  0
    8.9014  -17.8866    0.0000 O   0  0
    7.4683  -20.3572    0.0000 O   0  0
    6.7553  -19.9422    0.0000 C   0  0
   12.4846  -15.0070    0.0000 S   0  0
   13.1937  -14.5863    0.0000 N   0  0
   12.9005  -15.7195    0.0000 O   0  0
   12.0691  -14.2943    0.0000 O   0  0
    9.6243  -14.9995    0.0000 S   0  0
    8.9062  -14.5863    0.0000 N   0  0
   10.0373  -14.2853    0.0000 O   0  0
    9.2142  -15.7153    0.0000 O   0  0
   12.4802  -16.6576    0.0000 C   0  0
   13.1895  -17.0696    0.0000 F   0  0
   12.0657  -17.3709    0.0000 F   0  0
   12.8988  -15.9467    0.0000 F   0  0
    9.6205  -16.6510    0.0000 N   0  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  2  3  2  0
  5 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
  5  6  1  0
 23 26  2  0
  6  1  2  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
  7  8  2  0
 27 29  2  0
  8  9  1  0
 27 30  2  0
  9 12  2  0
  4 31  1  0
 11 10  2  0
 31 32  1  0
 10  7  1  0
 31 33  1  0
 11 12  1  0
 31 34  1  0
 11 16  1  0
 19 35  1  0
 35  2  1  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

          11280715542D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    8.6812  -15.0321    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6800  -15.8594    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3948  -16.2722    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1112  -15.8589    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1083  -15.0285    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3930  -14.6193    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8212  -14.6133    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5323  -14.1946    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2380  -15.3251    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4040  -13.9016    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2502  -14.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2583  -15.4275    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9623  -14.1841    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8262  -16.2703    0.0000 S   0  0  3  0  0  0           0  0  0
   11.4074  -15.6820    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4074  -16.9819    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5578  -16.6512    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9652  -16.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9666  -14.6198    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.6793  -14.5922    0.0000 C   0  0  0  0  0  0           0  0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.01772876696043

><pIC50 value against TTDR01224>
5.29242982390206

$$$$

          11280715242D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.8292   -1.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -4.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8292   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.3542    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

  SciTegic01161211252D

 21 21  0  0  0  0            999 V2000
   -0.0562  -18.3574    0.0000 C   0  0
   -1.4871  -18.3503    0.0000 C   0  0
   -1.4903  -19.1775    0.0000 C   0  0
   -0.7710  -19.5928    0.0000 C   0  0
   -0.0576  -19.1803    0.0000 C   0  0
    0.6567  -19.5932    0.0000 S   0  0
    0.6563  -20.4182    0.0000 N   0  0
    1.4909  -19.5923    0.0000 O   0  0
    0.8807  -18.7936    0.0000 O   0  0
   -2.1921  -17.9360    0.0000 N   0  0
   -2.9067  -18.3484    0.0000 C   0  0
   -2.9069  -19.1734    0.0000 O   0  0
   -3.6211  -17.9357    0.0000 C   0  0
   -3.6209  -17.1107    0.0000 C   0  0
   -4.3357  -18.3480    0.0000 C   0  0
   -0.7711  -17.9405    0.0000 C   0  0
   -4.3353  -16.6980    0.0000 C   0  0
   -4.3351  -15.8730    0.0000 C   0  0
   -4.3359  -19.1730    0.0000 C   0  0
   -2.9063  -16.6984    0.0000 C   0  0
   -5.0500  -17.9353    0.0000 C   0  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
  3  4  1  0
 15 19  1  0
  6  9  2  0
 14 20  1  0
 16  2  1  0
 15 21  1  0
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR01224>
6.99567862621736

$$$$

  SciTegic01181116592D

 37 41  0  0  0  0            999 V2000
   -2.3389  -25.1625    0.0000 C   0  0
   -2.3401  -25.9898    0.0000 C   0  0
   -1.6253  -26.4027    0.0000 C   0  0
   -0.9088  -25.9894    0.0000 C   0  0
   -0.9117  -25.1588    0.0000 C   0  0
   -1.6271  -24.7497    0.0000 C   0  0
   -1.6290  -23.9248    0.0000 N   0  0
   -0.9631  -23.4378    0.0000 C   0  0
   -1.2199  -22.6539    0.0000 C   0  0
   -2.0454  -22.6564    0.0000 C   0  0
   -2.2979  -23.4418    0.0000 C   0  0
   -0.1777  -23.6904    0.0000 C   0  0
   -0.8128  -21.9363    0.0000 C   0  0
    0.0122  -21.9302    0.0000 N   0  0
   -1.2306  -21.2250    0.0000 O   0  0
   -1.6255  -27.2277    0.0000 S   0  0
   -0.9111  -27.6404    0.0000 N   0  0
   -2.4292  -27.4375    0.0000 O   0  0
   -1.8458  -28.0208    0.0000 O   0  0
   -3.0074  -23.8609    0.0000 C   0  0
   -3.7247  -23.4510    0.0000 C   0  0
   -3.7096  -25.1010    0.0000 C   0  0
   -3.0011  -24.6824    0.0000 C   0  0
    0.4193  -21.2126    0.0000 C   0  0
    1.2443  -21.2064    0.0000 C   0  0
    1.6514  -20.4889    0.0000 N   0  0
    2.4759  -20.4862    0.0000 C   0  0
    2.8829  -19.7727    0.0000 C   0  0
    2.4686  -19.0589    0.0000 C   0  0
    1.6426  -19.0632    0.0000 C   0  0
    1.2310  -19.7812    0.0000 C   0  0
   -4.4316  -24.6930    0.0000 C   0  0
   -4.4364  -23.8695    0.0000 C   0  0
   -5.1509  -23.4637    0.0000 C   0  0
   -5.8611  -23.8803    0.0000 C   0  0
   -5.8522  -24.7070    0.0000 C   0  0
   -5.1372  -25.1090    0.0000 C   0  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 33  1  0
 10 11  2  0
 32 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  1  0
  3 16  1  0
 33 34  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 37 32  2  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.31966448658544

$$$$

  CDK    9/16/09,10:8

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.9750   -5.0791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6443   -4.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3875   -3.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5625   -3.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3057   -4.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215   -4.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4285   -4.8528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2208   -5.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1948   -5.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6677   -4.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075   -4.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1233   -4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0779   -3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4551   -4.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7883   -4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445   -5.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8694   -5.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5614   -6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398   -5.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2561   -6.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928   -7.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -7.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980   -6.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0045   -4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487   -3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354   -3.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956   -4.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1647   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7358   -2.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785   -3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5909   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8670   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -8.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 21 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.80687540164554

><pIC50 value against TTDR01224>
5.61618463401957

$$$$

  SciTegic04021211102D

 19 20  0  0  0  0            999 V2000
   -1.6556  -22.7833    0.0000 C   0  0
   -1.6568  -23.6107    0.0000 C   0  0
   -0.9419  -24.0235    0.0000 C   0  0
   -0.9437  -22.3705    0.0000 C   0  0
   -0.2284  -22.7797    0.0000 C   0  0
   -0.2250  -23.6081    0.0000 C   0  0
    0.4903  -24.0172    0.0000 O   0  0
    1.2067  -23.6023    0.0000 C   0  0
    1.2033  -22.7738    0.0000 C   0  0
    0.4835  -22.3602    0.0000 C   0  0
    1.9223  -24.0128    0.0000 O   0  0
   -2.3702  -22.3710    0.0000 C   0  0
   -2.3704  -21.5460    0.0000 O   0  0
   -3.0845  -22.7836    0.0000 C   0  0
   -3.7991  -22.3713    0.0000 C   0  0
   -4.5115  -22.7840    0.0000 C   0  0
   -3.7993  -21.5463    0.0000 C   0  0
   -2.3716  -24.0226    0.0000 O   0  0
   -3.0857  -23.6095    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5  6  1  0
  8 11  2  0
  1 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  1  0
  4  1  1  0
 15 17  1  0
  5 10  1  0
  2 18  1  0
  6  7  1  0
 18 19  1  0
M  END

><pIC50 value against TTDS00306>
7.22914798835786

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          11280714532D 1   1.00000     0.00000     0

 51 52  0     0  0            999 V2000
   11.2250   -1.5542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6833   -2.4500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8667   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0375   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7125   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -1.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8875   -1.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9250   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 29  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 24  1  0     0  0
 10 23  1  0     0  0
 11 32  1  0     0  0
 12 25  1  0     0  0
 13 35  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 26  1  0     0  0
 17 33  1  0     0  0
 18  9  2  0     0  0
 19 11  2  0     0  0
 20 10  2  0     0  0
 21 13  2  0     0  0
 22 12  2  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 13  1  0     0  0
 27 41  1  0     0  0
 28  4  2  0     0  0
 29 45  2  0     0  0
 30 42  1  0     0  0
 31  4  1  0     0  0
 32 27  1  0     0  0
 33 40  1  0     0  0
 34 16  1  0     0  0
 35 48  1  0     0  0
 36 12  1  0     0  0
 37  9  1  0     0  0
 38 10  1  0     0  0
 39 11  1  0     0  0
 40 27  1  0     0  0
 41 34  1  0     0  0
 42 47  2  0     0  0
 43 28  1  0     0  0
 44 31  2  0     0  0
 45 47  1  0     0  0
 46 44  1  0     0  0
 47 50  1  0     0  0
 48 51  1  0     0  0
 49 36  1  0     0  0
 50 49  1  0     0  0
 51 46  1  0     0  0
 43 46  2  0     0  0
  3 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.46852108295774

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

  SciTegic01161211252D

 22 23  0  0  0  0            999 V2000
   15.4428   -0.2582    0.0000 C   0  0
   15.4416   -1.0853    0.0000 C   0  0
   16.1561   -1.4979    0.0000 C   0  0
   16.8723   -1.0848    0.0000 C   0  0
   16.8694   -0.2546    0.0000 C   0  0
   16.1543    0.1544    0.0000 C   0  0
   16.1519    0.9791    0.0000 S   0  0
   16.8648    1.3936    0.0000 N   0  0
   15.5608    1.5702    0.0000 O   0  0
   15.3484    0.7705    0.0000 O   0  0
   16.1559   -2.3226    0.0000 N   0  0
   15.4417   -2.7349    0.0000 C   0  0  2  0  0  0
   14.7309   -2.3199    0.0000 O   0  0
   14.0188   -2.7287    0.0000 C   0  0  1  0  0  0
   14.0143   -3.5537    0.0000 C   0  0  2  0  0  0
   14.7282   -3.9684    0.0000 C   0  0  1  0  0  0
   15.4467   -3.5581    0.0000 C   0  0  2  0  0  0
   13.3063   -2.3134    0.0000 C   0  0
   13.3096   -1.4887    0.0000 O   0  0
   13.2985   -3.9631    0.0000 O   0  0
   14.7252   -4.7931    0.0000 O   0  0
   16.1612   -3.9699    0.0000 O   0  0
  3 11  1  0
  5  6  2  0
 12 11  1  1
 12 13  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
 12 17  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 14 18  1  1
  7  9  2  0
 18 19  1  0
  4  5  1  0
 15 20  1  6
  7 10  2  0
 16 21  1  1
  2  3  1  0
 17 22  1  1
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.03151705144607

$$$$

          11280714552D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    8.8917   -3.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1125   -1.8917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1833   -3.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1000   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5792   -2.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3417   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1875   -4.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9458   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -0.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -4.0792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.6417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0917   -3.6542    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.1958   -4.9667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7 24  1  1     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 21  1  0     0  0
 19  1  1  0     0  0
 20 15  1  0     0  0
 21 31  1  0     0  0
 22  8  1  0     0  0
 23 18  2  0     0  0
 24 27  1  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 28  1  0     0  0
 28 18  1  0     0  0
  2 29  1  1     0  0
 30 13  1  0     0  0
 31 32  1  0     0  0
 32 35  2  0     0  0
 33 30  1  0     0  0
  3 34  1  1     0  0
 35 26  1  0     0  0
 36 25  2  0     0  0
 33 37  1  6     0  0
 24 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  8 41  1  1     0  0
 32 36  1  0     0  0
 12  4  1  0     0  0
  5  6  1  0     0  0
 20  8  1  0     0  0
 33 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.31875876262441

><pIC50 value against TTDR01224>
6.04095860767891

$$$$

  CDK    9/16/09,9:58

 24 25  0  0  0  0  0  0  0  0999 V2000
   10.5309   -3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450   -4.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9548   -3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9472   -2.8031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2237   -2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5167   -2.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2127   -1.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210   -4.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6731   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3838   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1021   -4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020   -3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920   -4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1918    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1813    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7636    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4486    2.1280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    2.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    2.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2737    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  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 
  7 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.07572071393812

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

          05140812122D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -3.2843   -3.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9977   -4.0943    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9906   -4.9198    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2707   -5.3272    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5566   -4.9031    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5673   -4.0790    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7014   -5.3384    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.7155   -3.6876    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.8370   -5.3065    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1278   -4.8850    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4082   -5.2885    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1382   -4.0601    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3010   -4.8670    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0207   -5.2704    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2906   -4.0420    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7298   -4.8489    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4495   -5.2523    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1587   -4.8308    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8763   -5.2367    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5850   -4.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.9901    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8503   -3.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1446   -4.0100    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2836   -3.5676    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8637   -2.8575    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7030   -4.2781    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9923   -3.1452    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 13 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  5  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  5  6  2  0     0  0
 21 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 24 26  2  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

          11280714522D 1   1.00000     0.00000     0

 40 41  0     0  0            999 V2000
   11.5125   -4.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6042   -4.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2042   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4292   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -4.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8792   -4.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1625   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -5.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -6.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -6.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0125   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  8  2  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6 26  1  0     0  0
  7  4  2  0     0  0
  8 21  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14 22  1  0     0  0
 15 30  1  0     0  0
 16 29  1  0     0  0
 17  1  1  0     0  0
 18  2  1  0     0  0
 19 32  1  0     0  0
 20 25  1  0     0  0
 21 13  1  0     0  0
 22  7  1  0     0  0
 23  6  2  0     0  0
 24  5  2  0     0  0
 25  5  1  0     0  0
 26 19  1  0     0  0
 27 16  2  0     0  0
 28 15  2  0     0  0
 29 19  1  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 31  1  0     0  0
 33 15  1  0     0  0
 34 16  1  0     0  0
 35  4  1  0     0  0
 36 38  2  0     0  0
 37 35  2  0     0  0
 38 40  1  0     0  0
 39 37  1  0     0  0
 40 21  2  0     0  0
 39 22  2  0     0  0
 36  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.94692155651658

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

  SciTegic01161211242D

 26 26  0  0  0  0            999 V2000
    5.7750   -5.3708    0.0000 C   0  0  2  0  0  0
    5.7750   -6.1958    0.0000 C   0  0  2  0  0  0
    6.4870   -6.6042    0.0000 C   0  0  1  0  0  0
    7.1990   -6.1958    0.0000 C   0  0  2  0  0  0
    7.1990   -5.3708    0.0000 C   0  0  1  0  0  0
    6.4870   -4.9542    0.0000 O   0  0
    7.9147   -4.9604    0.0000 S   0  0
    8.6280   -5.3750    0.0000 N   0  0
    8.3208   -4.2417    0.0000 O   0  0
    7.4958   -4.2417    0.0000 O   0  0
    7.9129   -6.6094    0.0000 O   0  0
    7.9117   -7.4344    0.0000 C   0  0
    8.6256   -7.8479    0.0000 C   0  0
    7.1966   -7.8458    0.0000 O   0  0
    6.4870   -7.4292    0.0000 O   0  0
    5.0593   -4.9604    0.0000 C   0  0
    5.0569   -4.1354    0.0000 O   0  0
    5.0613   -6.6078    0.0000 O   0  0
    5.7725   -7.8417    0.0000 C   0  0
    5.7725   -8.6667    0.0000 C   0  0
    5.0581   -7.4292    0.0000 O   0  0
    4.2363   -6.6088    0.0000 C   0  0
    3.8246   -7.3238    0.0000 C   0  0
    3.8229   -5.8948    0.0000 O   0  0
    5.7702   -3.7208    0.0000 C   0  0
    4.3461   -5.3750    0.0000 O   0  0
 12 13  1  0
 12 14  2  0
  5  7  1  1
  3 15  1  1
  1  2  1  0
  1 16  1  1
  7  8  1  0
 16 17  1  0
  1  6  1  0
  2 18  1  6
  7  9  2  0
 15 19  1  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 19 21  2  0
  3  4  1  0
 18 22  1  0
  4 11  1  6
 22 23  1  0
  4  5  1  0
 22 24  2  0
 11 12  1  0
 17 25  1  0
  5  6  1  0
 16 26  2  0
M  END

><pIC50 value against TTDS00306>
5.36151074304536

><pIC50 value against TTDR01224>
5.36251027048749

$$$$

  CDK    9/16/09,10:8

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.1238  -24.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226  -25.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348  -25.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328  -23.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503  -24.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540  -25.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730  -25.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930  -25.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894  -24.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656  -23.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097  -23.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082  -25.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950  -25.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964  -24.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755  -26.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622  -26.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644  -27.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799  -27.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948  -27.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891  -26.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080  -25.5222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157  -25.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202  -24.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008  -26.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835  -28.8209    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  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 
 11 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1 11  1  0  0  0  0 
 21 24  2  0  0  0  0 
 18 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.27572413039921

><pIC50 value against TTDR01224>
5.02502800570193

$$$$

  SciTegic07111214002D

 45 45  0  0  0  0            999 V2000
   14.5804   -4.4572    0.0000 S   0  0
   -0.4927   -4.4400    0.0000 S   0  0
    0.2120   -4.0104    0.0000 C   0  0
   13.8757   -4.0276    0.0000 C   0  0
   15.0101   -3.7526    0.0000 O   0  0
   14.1622   -5.1619    0.0000 O   0  0
   -0.9223   -3.7354    0.0000 O   0  0
   -0.0802   -5.1619    0.0000 O   0  0
    9.5962   -3.1682    0.0000 C   0  0
    4.4916   -3.1510    0.0000 C   0  0
    6.6228   -4.4057    0.0000 C   0  0
    8.5649   -4.6978    0.0000 C   0  0
   15.2851   -4.8869    0.0000 N   0  0
   -1.2031   -4.8697    0.0000 N   0  0
    8.1696   -3.1682    0.0000 N   0  0
    5.9181   -3.1682    0.0000 N   0  0
    9.5962   -3.9932    0.0000 O   0  0
    4.4858   -3.9760    0.0000 O   0  0
    9.3899   -4.6978    0.0000 O   0  0
    7.3447   -4.0104    0.0000 O   0  0
    5.2077   -2.7557    0.0000 C   0  0
    8.8857   -2.7557    0.0000 C   0  0
    8.1696   -3.9932    0.0000 C   0  0
    5.9124   -3.9932    0.0000 C   0  0
   13.1539   -4.4229    0.0000 C   0  0
    0.9281   -4.4057    0.0000 C   0  0
    0.1948   -3.1854    0.0000 C   0  0
   13.8929   -3.2026    0.0000 C   0  0
    3.7812   -2.7385    0.0000 N   0  0
   10.3122   -2.7557    0.0000 N   0  0
    6.6342   -2.7557    0.0000 C   0  0
    7.4592   -2.7557    0.0000 C   0  0
    6.6170   -5.2306    0.0000 O   0  0
    8.1525   -5.4197    0.0000 O   0  0
    1.6385   -3.9932    0.0000 C   0  0
    0.9109   -2.7557    0.0000 C   0  0
   12.4492   -4.0104    0.0000 C   0  0
   13.1711   -2.7729    0.0000 C   0  0
    1.6328   -3.1682    0.0000 C   0  0
   12.4492   -3.1854    0.0000 C   0  0
   11.0227   -3.1682    0.0000 C   0  0
    3.0593   -3.1510    0.0000 C   0  0
    2.3432   -2.7385    0.0000 C   0  0
   11.7445   -2.7557    0.0000 C   0  0
    5.9223   -6.9830    0.0000 Zn  0  0
  2  3  1  0
  3 27  2  0
  4  1  1  0
  5  1  2  0
  6  1  2  0
  7  2  2  0
  8  2  2  0
  9 30  1  0
 10 21  1  0
 11 24  1  0
 12 23  1  0
 13  1  1  0
 14  2  1  0
 15 22  1  0
 16 31  1  0
 17  9  2  0
 18 10  2  0
 19 12  2  0
 20 11  2  0
 21 16  1  0
 22  9  1  0
 23 15  1  0
 24 16  1  0
 25  4  1  0
 26 35  2  0
 27 36  1  0
 28  4  2  0
 29 10  1  0
 30 41  1  0
 31 32  1  0
 32 15  1  0
 33 11  1  0
 34 12  1  0
 35 39  1  0
 36 39  2  0
 37 25  2  0
 38 28  1  0
 39 43  1  0
 40 38  2  0
 41 44  1  0
 42 29  1  0
 43 42  1  0
 44 40  1  0
 40 37  1  0
  3 26  1  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    7.2042   -2.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0542   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -6.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9250   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -7.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 18  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 20  2  0     0  0
 18 13  1  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22  7  1  0     0  0
 23 21  1  0     0  0
 17 19  1  0     0  0
  8  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

  CDK    9/16/09,10:8

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.0500   -1.3750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -1.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -1.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -0.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    0.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -1.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -1.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -3.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -5.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  3  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.80134291304558

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 27  0     1  0            999 V2000
   -1.8458    2.4958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -1.2292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8458    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6708    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1250   -2.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458    3.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5583    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1750    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 20  1  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  4  2  0     0  0
  5 15  1  6     0  0
 16 11  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 11  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 27 24  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

          08180812472D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   12.7375   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7375   -1.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4495   -1.5083    0.0000 N   0  0  3  0  0  0           0  0  0
   14.1615   -1.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   14.1615   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4495    0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   14.5667   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8708   -0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3208   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0208   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4495   -2.3333    0.0000 O   0  4  0  0  0  0           0  0  0
   13.4495    0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1640    1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1640    2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   14.8785    0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5929    1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3074    0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0219    1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7354    0.9628    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4493    1.3746    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4498    2.2005    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7303    2.6129    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0193    2.1987    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1637    2.6140    0.0000 S   0  0  3  0  0  0           0  0  0
   19.8750    3.0333    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5800    1.9017    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7469    3.3259    0.0000 O   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 13 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  3 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  4  5  1  0     0  0
 21 24  1  0     0  0
  6 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 24 26  2  0     0  0
 12 13  1  0     0  0
 24 27  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
6.73992861201492

$$$$

  SciTegic01161211212D

 24 26  0  0  0  0            999 V2000
   -0.1466   -4.2961    0.0000 C   0  0
    0.5703   -4.7101    0.0000 C   0  0
    1.2887   -4.2956    0.0000 C   0  0
    1.2858   -3.4627    0.0000 C   0  0
   -0.1454   -3.4663    0.0000 C   0  0
    0.5643   -3.0499    0.0000 C   0  0
    0.3877   -2.2463    0.0000 N   0  0
   -0.4313   -2.1658    0.0000 C   0  0
   -0.7607   -2.9200    0.0000 C   0  0
   -1.5688   -3.0976    0.0000 Cl  0  0
    2.0008   -3.0463    0.0000 N   0  0
    2.7188   -3.4573    0.0000 S   0  0
    3.4313   -3.0423    0.0000 C   0  0
    4.1443   -3.4537    0.0000 C   0  0
    4.8564   -3.0394    0.0000 C   0  0
    4.8538   -2.2140    0.0000 C   0  0
    4.1331   -1.8047    0.0000 C   0  0
    3.4240   -2.2212    0.0000 C   0  0
    5.5657   -1.7982    0.0000 S   0  0
    2.2987   -4.1684    0.0000 O   0  0
    3.1232   -4.1684    0.0000 O   0  0
    6.2819   -2.2068    0.0000 N   0  0
    5.9715   -1.0786    0.0000 O   0  0
    5.1470   -1.0786    0.0000 O   0  0
  1  2  1  0
 11 12  1  0
 12 13  1  0
  5  1  2  0
 13 14  2  0
  2  3  2  0
 14 15  1  0
  3  4  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 12 20  2  0
  4  6  2  0
 12 21  2  0
  9 10  1  0
 19 22  1  0
  5  6  1  0
 19 23  2  0
  4 11  1  0
 19 24  2  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
   17.3282  -16.7912    0.0000 O   0  0
   16.9202  -16.0795    0.0000 S   0  0
   16.5078  -16.7886    0.0000 O   0  0
   13.3392  -14.8474    0.0000 C   0  0
   13.3381  -15.6738    0.0000 C   0  0
   14.0521  -16.0864    0.0000 C   0  0
   14.0503  -14.4350    0.0000 C   0  0
   14.7650  -14.8437    0.0000 C   0  0
   14.7684  -15.6759    0.0000 C   0  0
   15.4868  -16.0869    0.0000 C   0  0
   16.2066  -15.6700    0.0000 N   0  0
   16.2031  -14.8378    0.0000 C   0  0
   15.4799  -14.4223    0.0000 C   0  0
   15.4908  -16.9075    0.0000 C   0  0
   14.7765  -17.3210    0.0000 C   0  0
   14.7784  -18.1444    0.0000 C   0  0
   15.4938  -18.5553    0.0000 C   0  0
   16.2089  -18.1369    0.0000 C   0  0
   16.2035  -17.3149    0.0000 C   0  0
   17.6340  -15.6661    0.0000 N   0  0
   12.6253  -14.4354    0.0000 O   0  0
   11.9117  -14.8477    0.0000 C   0  0
   16.9250  -18.5445    0.0000 N   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00306>
7.00130484168834

><pIC50 value against TTDR01224>
5.31740370853945

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    9.6042   -3.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8375   -1.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5375   -3.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8250   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3000   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5375   -4.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0625   -4.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6000   -1.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0750   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2250   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -0.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.5917    0.0000 H   0  0  0  0  0  0           0  0  0
    0.5292   -4.9042    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3000   -3.5917    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 23  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 24  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 27  1  0     0  0
 24 35  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 29  1  0     0  0
  8 28  1  1     0  0
 29 19  1  0     0  0
  2 30  1  1     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 37  1  0     0  0
  3 34  1  1     0  0
 35 33  1  0     0  0
 36 25  1  0     0  0
 37 26  2  0     0  0
 32 38  1  6     0  0
 23 39  1  6     0  0
  4 40  1  6     0  0
  7 41  1  1     0  0
  5 42  1  6     0  0
 36 33  2  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 32 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

          11280715532D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   12.2041   -3.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0291   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2859   -2.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6166   -2.2667    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9516   -2.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1669   -2.4988    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4500   -2.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3792   -1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9366   -3.2910    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0717   -2.4994    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7923   -2.9011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5005   -2.4779    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8048   -3.7260    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2211   -2.8796    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9293   -2.4563    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5133   -4.2055    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  2  0     0  0
  3  4  1  0     0  0
  6  9  2  0     0  0
  4  5  1  0     0  0
  3 10  2  0     0  0
  5  1  2  0     0  0
 10 11  1  0     0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
  2 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.03151705144606

><pIC50 value against TTDR01224>
8.02227639471115

$$$$

          11280715172D 1   1.00000     0.00000     0

 42 44  0     0  0            999 V2000
    9.4625   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.8750    0.0000 S   0  0  3  0  0  0           0  0  0
   10.2667   -4.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7917   -5.1625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7167   -4.0500    0.0000 N   0  3  0  0  0  0           0  0  0
    8.1167   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2042   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -7.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3792   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0000   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4750   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6750   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -8.3042    0.0000 O   0  5  0  0  0  0           0  0  0
    5.4917   -7.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -6.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -7.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0667   -5.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -3.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4375   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -6.1167    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  1  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 17  2  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16  2  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  9  2  0     0  0
 27 33  1  0     0  0
 28  3  1  0     0  0
 29 15  2  0     0  0
 30 13  1  0     0  0
 31 16  2  0     0  0
 32 16  1  0     0  0
 33 35  2  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 12  1  0     0  0
 37 11  1  0     0  0
 38 30  1  0     0  0
 39 30  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 41  1  0     0  0
 10  6  2  0     0  0
 34 33  1  0     0  0
 18 13  1  0     0  0
 40 42  2  0     0  0
M  CHG  2   5   1  23  -1
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
8

$$$$

          11280715332D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    0.8917   -0.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8917   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8875    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  7  2  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.95860731484177

><pIC50 value against TTDR01224>
6.38721614328026

$$$$

  CDK    6/4/10,11:41

 18 21  0  0  0  0  0  0  0  0999 V2000
   -5.2836  -22.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847  -23.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751  -23.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769  -21.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667  -22.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665  -23.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817  -23.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821  -22.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957  -22.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943  -21.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063  -21.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102  -22.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969  -22.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932  -21.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793  -21.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765  -22.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929  -20.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292  -21.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 14 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 15 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.34969247686806

><pIC50 value against TTDR01224>
5.60730304674033

$$$$

  SciTegic01161211252D

 18 18  0  0  0  0            999 V2000
   13.2111    1.6000    0.0000 C   0  0
   13.2099    0.7727    0.0000 C   0  0
   13.9247    0.3598    0.0000 C   0  0
   14.6412    0.7731    0.0000 C   0  0
   14.6383    1.6037    0.0000 C   0  0
   13.9229    2.0128    0.0000 C   0  0
   13.9205    2.8378    0.0000 S   0  0
   14.6337    3.2524    0.0000 N   0  0
   13.5000    3.5583    0.0000 O   0  0
   13.1167    2.6292    0.0000 O   0  0
   13.9245   -0.4652    0.0000 N   0  0
   13.2100   -0.8775    0.0000 C   0  0
   13.2097   -1.7025    0.0000 O   0  0
   12.4956   -0.4649    0.0000 C   0  0
   12.4958    0.3601    0.0000 C   0  0
   11.7810   -0.8772    0.0000 C   0  0
   11.0666   -0.4645    0.0000 C   0  0
   11.7814    0.7728    0.0000 C   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 16 17  1  0
 15 18  1  0
M  END

><pIC50 value against TTDS00306>
5.55129368009492

><pIC50 value against TTDR01224>
5.38090666937326

$$$$

  SciTegic02271217242D

 25 27  0  0  0  0            999 V2000
    0.9863  -17.4787    0.0000 O   0  0
    0.5785  -16.7671    0.0000 S   0  0
    0.1661  -17.4761    0.0000 O   0  0
   -3.0019  -15.5351    0.0000 C   0  0
   -3.0031  -16.3616    0.0000 C   0  0
   -2.2891  -16.7740    0.0000 C   0  0
   -2.2909  -15.1230    0.0000 C   0  0
   -1.5765  -15.5315    0.0000 C   0  0
   -1.5730  -16.3637    0.0000 C   0  0
   -0.8547  -16.7745    0.0000 C   0  0
   -0.1352  -16.3578    0.0000 N   0  0
   -0.1386  -15.5256    0.0000 C   0  0
   -0.8615  -15.1103    0.0000 C   0  0
   -0.8507  -17.5950    0.0000 C   0  0
   -1.5649  -18.0084    0.0000 C   0  0
   -1.5630  -18.8315    0.0000 C   0  0
   -0.8476  -19.2425    0.0000 C   0  0
   -0.1328  -18.8240    0.0000 C   0  0
   -0.1382  -18.0022    0.0000 C   0  0
    1.2920  -16.3539    0.0000 N   0  0
   -3.7156  -15.1234    0.0000 O   0  0
   -4.4291  -15.5355    0.0000 C   0  0
    0.5844  -19.2321    0.0000 N   0  3
    1.2954  -18.8155    0.0000 O   0  0
    0.5896  -20.0559    0.0000 O   0  5
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 23 24  2  0
 23 25  1  0
 18 23  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDS00306>
6.53313237964589

><pIC50 value against TTDR01224>
5.45419824284072

$$$$

  SciTegic01161211252D

 60 62  0  0  0  0            999 V2000
   28.6736  -17.9792    0.0000 C   0  0
   28.6724  -17.1518    0.0000 C   0  0
   29.3872  -16.7390    0.0000 C   0  0
   30.1037  -17.1523    0.0000 C   0  0
   30.1008  -17.9828    0.0000 C   0  0
   29.3854  -18.3920    0.0000 C   0  0
   27.9590  -18.3915    0.0000 C   0  0
   30.8188  -16.7409    0.0000 S   0  0
   31.5326  -17.1546    0.0000 N   0  0
   30.4000  -16.0292    0.0000 O   0  0
   31.2250  -16.0292    0.0000 O   0  0
   27.2446  -17.9789    0.0000 C   0  0
   26.5301  -18.3912    0.0000 N   0  0
   25.8134  -17.9755    0.0000 S   0  0
   25.0990  -18.3881    0.0000 C   0  0  2  0  0  0
   24.3830  -17.9687    0.0000 O   0  0
   23.6708  -18.3778    0.0000 C   0  0  1  0  0  0
   23.6667  -19.2032    0.0000 C   0  0  2  0  0  0
   24.3811  -19.6177    0.0000 C   0  0  1  0  0  0
   25.0996  -19.2069    0.0000 C   0  0  1  0  0  0
   25.8134  -19.6206    0.0000 O   0  0
   22.9508  -19.6131    0.0000 O   0  0
   24.3785  -20.4427    0.0000 O   0  0
   22.9578  -17.9628    0.0000 C   0  0
   23.6627  -20.8529    0.0000 C   0  0
   23.6601  -21.6779    0.0000 C   0  0
   22.9496  -20.4382    0.0000 O   0  0
   25.8119  -20.4456    0.0000 C   0  0
   26.5257  -20.8594    0.0000 C   0  0
   25.0968  -20.8569    0.0000 O   0  0
   22.9607  -17.1378    0.0000 O   0  0
   23.6766  -16.7278    0.0000 C   0  0
   23.6796  -15.9028    0.0000 C   0  0
   24.3896  -17.1429    0.0000 O   0  0
   22.2361  -19.2012    0.0000 C   0  0  1  0  0  0
   22.2431  -18.3714    0.0000 O   0  0
   21.5335  -17.9577    0.0000 C   0  0  1  0  0  0
   20.8159  -18.3654    0.0000 C   0  0  2  0  0  0
   20.8124  -19.1914    0.0000 C   0  0  1  0  0  0
   21.5265  -19.6096    0.0000 C   0  0  1  0  0  0
   21.5234  -20.4346    0.0000 O   0  0
   20.1037  -17.9489    0.0000 O   0  0
   20.0958  -19.6001    0.0000 O   0  0
   21.5381  -17.1328    0.0000 C   0  0
   20.1083  -17.1239    0.0000 C   0  0
   19.3962  -16.7074    0.0000 C   0  0
   20.8251  -16.7154    0.0000 O   0  0
   19.3835  -19.1839    0.0000 C   0  0
   18.6668  -19.5927    0.0000 C   0  0
   19.3878  -18.3589    0.0000 O   0  0
   20.8074  -20.8444    0.0000 C   0  0
   20.8043  -21.6694    0.0000 C   0  0
   20.0945  -20.4292    0.0000 O   0  0
   22.2567  -16.7184    0.0000 O   0  0
   22.2274  -15.8939    0.0000 C   0  0
   21.4987  -15.5070    0.0000 C   0  0
   22.9268  -15.4563    0.0000 O   0  0
   22.9458  -18.7833    0.0000 H   0  0
   26.2208  -17.2583    0.0000 O   0  0
   25.3958  -17.2583    0.0000 O   0  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 24 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 35 22  1  0
 35 36  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  6
 19 20  1  0
 38 42  1  6
  8 10  2  0
 39 43  1  1
 20 21  1  6
 37 44  1  1
  2  3  1  0
 42 45  1  0
 18 22  1  6
 45 46  1  0
  8 11  2  0
 45 47  2  0
 19 23  1  1
 43 48  1  0
  5  6  2  0
 48 49  1  0
 17 24  1  1
 48 50  2  0
  7 12  1  0
 41 51  1  0
 23 25  1  0
 51 52  1  0
  6  1  1  0
 51 53  2  0
 25 26  1  0
 44 54  1  0
 12 13  1  0
 54 55  1  0
 25 27  2  0
 55 56  1  0
  1  2  2  0
 55 57  2  0
 21 28  1  0
 35 58  1  1
 13 14  1  0
 14 59  2  0
 28 29  1  0
 14 60  2  0
M  END

><pIC50 value against TTDS00306>
7.81815641205523

><pIC50 value against TTDR01224>
5.25414480482627

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
    4.6290   -3.6685    0.0000 C   0  0
    4.6278   -4.4954    0.0000 C   0  0
    5.3422   -4.9079    0.0000 C   0  0
    6.0582   -4.4949    0.0000 C   0  0
    6.0553   -3.6649    0.0000 C   0  0
    5.3404   -3.2559    0.0000 C   0  0
    5.3379   -2.4315    0.0000 S   0  0
    6.0507   -2.0171    0.0000 N   0  0
    4.5346   -2.6400    0.0000 O   0  0
    4.9177   -1.7114    0.0000 O   0  0
    5.3420   -5.7324    0.0000 N   0  0
    6.7728   -4.9060    0.0000 Br  0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.73048705578208

$$$$

          11280715072D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.7708   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.3208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7833   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3333    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125    1.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -4.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6500   -4.1667    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1750   -5.8625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6792   -5.8125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0750   -2.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7 18  1  0     0  0
  8  4  2  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 13  1  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.11918640771921

><pIC50 value against TTDR01224>
5.96657624451305

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    4.8250   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -4.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7292   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9333   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0625   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5000   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7875   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6458   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1125   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 21  1  0     0  0
 14  8  2  0     0  0
 15 13  1  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 13  2  0     0  0
 20  8  1  0     0  0
 21 22  1  0     0  0
 22 17  1  0     0  0
 23  9  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

  SciTegic05161214222D

 38 40  0  0  0  0            999 V2000
   11.2528  -13.6161    0.0000 N   0  0
   11.2525  -12.7915    0.0000 C   0  0  2  0  0  0
   11.9689  -12.3727    0.0000 O   0  0
   11.9716  -11.5536    0.0000 C   0  0  1  0  0  0
   11.2587  -11.1357    0.0000 C   0  0  2  0  0  0
   10.5406  -11.5464    0.0000 C   0  0  1  0  0  0
   10.5395  -12.3750    0.0000 C   0  0  1  0  0  0
    9.8214  -12.7829    0.0000 O   0  0
    9.8270  -11.1306    0.0000 O   0  0
   11.2589  -10.3111    0.0000 O   0  0
   12.6851  -11.1409    0.0000 C   0  0
   13.3985  -11.5571    0.0000 O   0  0
   11.9767   -9.9026    0.0000 C   0  0  2  0  0  0
   12.6845  -10.3175    0.0000 O   0  0
   13.3990   -9.9102    0.0000 C   0  0  1  0  0  0
   13.4057   -9.0893    0.0000 C   0  0  1  0  0  0
   12.6926   -8.6698    0.0000 C   0  0  1  0  0  0
   11.9729   -9.0796    0.0000 C   0  0  1  0  0  0
   11.2589   -8.6647    0.0000 O   0  0
   12.6971   -7.8453    0.0000 O   0  0
   14.1216   -8.6808    0.0000 O   0  0
   14.1099  -10.3304    0.0000 C   0  0
   14.1049  -11.1550    0.0000 O   0  0
   11.2611   -9.4903    0.0000 H   0  0
   13.4423  -16.4572    0.0000 C   0  0
   13.4093  -17.2813    0.0000 S   0  0
   14.1064  -17.7218    0.0000 N   0  0
   12.5849  -17.2401    0.0000 O   0  0
   12.9671  -17.9707    0.0000 O   0  0
   12.6807  -13.5850    0.0000 N   0  0
   11.9757  -14.0127    0.0000 C   0  0
   11.9937  -14.8371    0.0000 S   0  0
   13.4007  -13.9858    0.0000 C   0  0
   13.4136  -14.8103    0.0000 C   0  0
   12.7046  -15.2322    0.0000 C   0  0
   12.7171  -16.0560    0.0000 C   0  0
   14.1481  -16.0300    0.0000 C   0  0
   14.1321  -15.2077    0.0000 C   0  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 17 20  1  1
 16 21  1  1
 15 22  1  1
 22 23  1  0
 13 24  1  6
  2  1  1  1
 25 26  1  0
  2  3  1  0
 26 27  1  0
  2  7  1  0
 26 28  2  0
  3  4  1  0
 26 29  2  0
  4  5  1  0
  5  6  1  0
 30 31  1  0
 31  1  1  0
  6  7  1  0
 31 32  2  0
  7  8  1  6
 33 30  1  0
  6  9  1  1
 33 34  1  0
  5 10  1  6
 34 35  2  0
  4 11  1  1
 35 36  1  0
 36 25  2  0
 11 12  1  0
 25 37  1  0
 13 10  1  0
 37 38  2  0
 38 34  1  0
M  END

><pIC50 value against TTDS00306>
6.97881070093006

><pIC50 value against TTDR01224>
5.39147396642281

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
    9.9748    1.7870    0.0000 C   0  0
   10.6888    2.2004    0.0000 C   0  0
   11.4028    1.7912    0.0000 C   0  0
   12.1168    2.2046    0.0000 C   0  0
   12.8307    1.7954    0.0000 C   0  0
   13.5447    2.2088    0.0000 C   0  0
   12.8325    0.9687    0.0000 C   0  0
   12.1175    0.5537    0.0000 O   0  0
   13.5494    0.5569    0.0000 N   0  0
   14.2611    1.7962    0.0000 C   0  0
   13.5512   -0.2699    0.0000 O   0  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  3  4  1  0
  7  8  2  0
  7  9  1  0
  4  5  1  0
  6 10  1  0
  2  3  1  0
  9 11  1  0
M  END

><pIC50 value against TTDS00306>
5.58502665202918

><pIC50 value against TTDR01224>
5.31785492362617

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    8.3375   -2.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0500   -7.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -8.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -7.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -8.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2000   -8.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9000   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 19 18  1  0     0  0
  3  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.08092190762393

><pIC50 value against TTDR01224>
6.26760624017703

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.7167    0.5708    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.5833    0.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0042    0.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4083    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7583    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5833    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208    0.9833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.6750    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  7  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  8  1  0     0  0
 19  4  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 27 23  1  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.03621217265444

><pIC50 value against TTDR01224>
5.32790214206428

$$$$

  Mrv0541 04051115152D          

 13 13  0  0  0  0            999 V2000
    1.0911   -0.6663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.6663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.8087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  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
 13 11  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.15490195998574

$$$$

          11280715292D 1   1.00000     0.00000     0

 45 46  0     0  0            999 V2000
    3.8125   -6.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -5.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -6.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2250   -6.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7500   -6.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1917   -6.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7167   -6.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7125   -5.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1875   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6750   -5.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1667   -6.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1542   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -6.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3375   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6917   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1792   -5.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4875   -6.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8625   -6.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6542   -5.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1417   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2750   -6.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8292   -6.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6167   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1167   -5.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4292   -6.6917    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2292   -6.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8000   -7.1000    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6167   -5.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0417   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -6.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3375   -6.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0208   -5.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1167   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.4542    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  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 37  1  0     0  0
 16 41  2  0     0  0
 17  9  2  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 10  2  0     0  0
 21  1  1  0     0  0
 22  1  1  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27  4  1  0     0  0
 28  4  1  0     0  0
 29  5  1  0     0  0
 30  5  1  0     0  0
 31  6  1  0     0  0
 32  6  1  0     0  0
 33 10  1  0     0  0
 34  7  1  0     0  0
 35  7  1  0     0  0
 36  9  1  0     0  0
 37 42  2  0     0  0
 38 13  1  0     0  0
 39 13  1  0     0  0
 40 13  1  0     0  0
 41 44  1  0     0  0
 42 41  1  0     0  0
 43 36  1  0     0  0
 44 45  1  0     0  0
 45 43  1  0     0  0
 14 15  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.76955107862173

$$$$

          11280715232D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    6.8250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2625   -5.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1125   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6500   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8250   -6.2625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3917   -5.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 14  2  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

          11280714502D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    4.1792   -5.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9042   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -3.0792    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  2  0     0  0
  5  1  1  0     0  0
  6  9  2  0     0  0
  7  6  1  0     0  0
  8 11  2  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12 10  2  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
  6  8  1  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.02227639471115

><pIC50 value against TTDR01224>
6.94692155651658

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    4.4625   -2.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3167   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4625   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4625   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -6.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9000   -4.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6042   -7.0042    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  7  1  0     0  0
  5  3  2  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17 16  2  0     0  0
 18  2  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

          11280714532D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    3.3792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1250   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -2.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0875   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5625   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
  5  6  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280715452D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   10.3042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6042    1.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   10.3042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8875    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4542   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1875    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0292    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292    0.6833    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0167   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3292    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1667    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4542    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -1.3917    0.0000 I   0  0  0  0  0  0           0  0  0
   12.4500   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11 23  1  0     0  0
 12  3  1  0     0  0
 13 32  2  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21 12  2  0     0  0
 22 21  1  0     0  0
 23 30  2  0     0  0
 24  4  2  0     0  0
 25  4  2  0     0  0
 26  8  1  0     0  0
 27 11  1  0     0  0
 28  9  2  0     0  0
 29  4  1  0     0  0
 30 36  1  0     0  0
 31 14  2  0     0  0
 32 33  1  0     0  0
 33 17  2  0     0  0
 34 22  1  0     0  0
 35 39  1  0     0  0
 36 19  2  0     0  0
 37 18  1  0     0  0
 38 14  1  0     0  0
 39 26  2  0     0  0
 40 35  1  0     0  0
  6  2  1  0     0  0
 35 20  2  0     0  0
 30 28  1  0     0  0
 22 10  2  0     0  0
 13 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
5.97061622231479

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    3.0542   -3.6417    0.0000 N   0  3  0  0  0  0           0  0  0
    8.2042   -5.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -7.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3417   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.3750    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2042   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7750   -4.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 24  2  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22  4  1  0     0  0
 23  5  1  0     0  0
 24 28  1  0     0  0
 25 29  2  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 23  1  0     0  0
 33 22  1  0     0  0
 34 23  1  0     0  0
 35 22  1  0     0  0
 36 31  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
  7  8  1  0     0  0
 36 38  2  0     0  0
 25 10  1  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
5.75202673363819

$$$$

          11280714552D 1   1.00000     0.00000     0

 46 51  0     1  0            999 V2000
   10.2542   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -4.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7167   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -2.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7750   -3.6417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1208   -3.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1667   -2.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6417   -2.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4042   -3.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9250   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -4.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1667   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -0.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7792   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -4.3042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1208   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4083   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -3.8625    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1625   -3.8667    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.1250   -5.1792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 29  1  1     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 10  2  0     0  0
 21  2  2  0     0  0
 22  2  2  0     0  0
 23 38  1  0     0  0
 24  2  1  0     0  0
 25 19  1  0     0  0
 26 13  1  0     0  0
 27 12  2  0     0  0
 28 23  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 31 20  1  0     0  0
 32 23  1  0     0  0
  4 33  1  1     0  0
 34 17  1  0     0  0
 35 34  1  0     0  0
  6 36  1  1     0  0
 37 27  1  0     0  0
 38 42  1  0     0  0
 35 39  1  6     0  0
 40 31  1  0     0  0
 29 41  1  6     0  0
 42 43  1  0     0  0
 43 40  1  0     0  0
  8 44  1  6     0  0
  7 45  1  6     0  0
 13 46  1  1     0  0
 10 12  1  0     0  0
 31 37  2  0     0  0
 16  7  1  0     0  0
  8  9  1  0     0  0
 25 13  1  0     0  0
 35 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.85387196432176

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

  SciTegic06011109532D

 28 28  0  0  0  0            999 V2000
    3.7141   -7.2951    0.0000 C   0  0  2  0  0  0
    3.7141   -8.1228    0.0000 C   0  0  1  0  0  0
    4.4290   -8.5345    0.0000 C   0  0  1  0  0  0
    5.1439   -8.1228    0.0000 C   0  0  2  0  0  0
    5.1439   -7.2951    0.0000 C   0  0  1  0  0  0
    4.4290   -6.8792    0.0000 O   0  0
    5.8624   -6.8854    0.0000 O   0  0
    5.8606   -8.5397    0.0000 O   0  0
    4.4290   -9.3622    0.0000 O   0  0
    2.9974   -8.5397    0.0000 O   0  0
    2.9956   -6.8854    0.0000 C   0  0
    2.9932   -6.0578    0.0000 O   0  0
    2.2746   -5.6440    0.0000 S   0  0
    2.2722   -4.8163    0.0000 N   0  0
    1.4681   -5.8561    0.0000 O   0  0
    2.0546   -6.4425    0.0000 O   0  0
    6.5734   -7.3010    0.0000 C   0  0
    7.2888   -6.8932    0.0000 O   0  0
    6.5689   -8.1245    0.0000 C   0  0
    5.8579   -9.3632    0.0000 C   0  0
    6.5698   -9.7772    0.0000 O   0  0
    5.1434   -9.7727    0.0000 C   0  0
    3.7158   -9.7740    0.0000 C   0  0
    3.7158  -10.5975    0.0000 O   0  0
    3.0026   -9.3622    0.0000 C   0  0
    2.2829   -8.1302    0.0000 C   0  0
    1.5710   -8.5444    0.0000 O   0  0
    2.2802   -7.3068    0.0000 C   0  0
 13 14  1  0
  5  7  1  1
 13 15  2  0
  1  2  1  0
 13 16  2  0
  4  8  1  6
  7 17  1  0
  1  6  1  0
 17 18  2  0
  3  9  1  1
 17 19  1  0
  2  3  1  0
  8 20  1  0
  2 10  1  1
 20 21  2  0
  3  4  1  0
 20 22  1  0
  1 11  1  1
  9 23  1  0
  4  5  1  0
 23 24  2  0
 11 12  1  0
 23 25  1  0
  5  6  1  0
 10 26  1  0
 12 13  1  0
 26 27  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR01224>
6.06550154875643

$$$$

          11280715292D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
    6.2750   -6.9792    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9292   -9.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -6.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -6.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2417   -5.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6542   -5.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7292   -7.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4292   -5.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9542   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -5.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9292   -9.7250    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4542  -10.2250    0.0000 S   0  0  0  0  0  0           0  0  0
   11.5042  -10.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3917  -10.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7167   -9.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1167   -9.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3125   -7.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -6.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -7.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3750  -10.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4917   -9.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3417  -10.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6542   -9.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000   -7.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6417   -6.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4292   -5.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8167   -6.9750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0875   -6.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8875   -5.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6167   -5.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9000   -6.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2792   -6.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9917   -5.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8042   -4.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1917   -5.6792    0.0000 F   0  0  0  0  0  0           0  0  0
   12.0792  -10.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -5.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1792   -4.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0250   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4250   -3.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9292   -3.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7042   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -8.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 14  2  0     0  0
 10  8  1  0     0  0
 11 19  1  0     0  0
 12  9  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19 46  2  0     0  0
 20  7  2  0     0  0
 21  7  2  0     0  0
 22 11  2  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 13  2  0     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28  3  1  0     0  0
 29  3  1  0     0  0
 30  4  1  0     0  0
 31  4  1  0     0  0
 32  5  1  0     0  0
 33  5  1  0     0  0
 34  6  1  0     0  0
 35  6  1  0     0  0
 36  8  1  0     0  0
 37  8  1  0     0  0
 38 13  1  0     0  0
 39 10  1  0     0  0
 40 10  1  0     0  0
 41 17  1  0     0  0
 42 17  1  0     0  0
 43 17  1  0     0  0
 44 18  1  0     0  0
 45 48  2  0     0  0
 46 49  1  0     0  0
 47 16  1  0     0  0
 48 44  1  0     0  0
 49 44  2  0     0  0
 19 45  1  0     0  0
 15  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

          11280715292D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    8.7917   -1.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2917   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -1.0167    0.0000 S   0  0  3  0  0  0           0  0  0
   11.7375   -2.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4042   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3250   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1042   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6917   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3875   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8292   -0.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7542   -2.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6042   -2.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7042    0.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6292   -1.8625    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7000   -3.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6042   -0.5667    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  3  1  0     0  0
  5 12  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16  4  2  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  6  2  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 12  1  0     0  0
 31 15  1  0     0  0
 16  5  1  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280714542D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    8.4667   -1.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9417   -4.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7042   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8542   -3.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1417   -2.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7042   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -4.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792   -4.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1792   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8250   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9292   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -3.7292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1417   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -4.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.7417    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1292   -3.7500    0.0000 H   0  0  0  0  0  0           0  0  0
    0.8417   -5.0625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5 15  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8 20  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 16  2  0     0  0
 15 33  1  1     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22  6  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25  2  2  0     0  0
 26  2  2  0     0  0
 27  1  2  0     0  0
 28  1  2  0     0  0
 29  2  1  0     0  0
 30  1  1  0     0  0
 31 12  1  0     0  0
 32 24  2  0     0  0
 33 34  1  0     0  0
 34 37  1  0     0  0
 35 14  1  0     0  0
 13 36  1  6     0  0
 37 24  1  0     0  0
  5 38  1  1     0  0
 39 22  1  0     0  0
 40 39  1  0     0  0
  6 41  1  1     0  0
 40 42  1  6     0  0
 33 43  1  6     0  0
  8 44  1  6     0  0
  7 45  1  6     0  0
 12 46  1  1     0  0
 14  4  1  0     0  0
 21  7  1  0     0  0
  8  9  1  0     0  0
 19 12  1  0     0  0
 31 40  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.20760831050175

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

  SciTegic01161211213D

 23 24  0  0  0  0            999 V2000
    7.1527  -21.6375    0.0000 C   0  0
    7.1516  -22.4648    0.0000 C   0  0
    7.8664  -22.8777    0.0000 C   0  0
    8.5828  -22.4644    0.0000 C   0  0
    8.5800  -21.6338    0.0000 C   0  0
    7.8646  -21.2247    0.0000 C   0  0
    9.2929  -21.2186    0.0000 S   0  0
   10.0089  -21.6284    0.0000 N   0  0
   10.7218  -21.2133    0.0000 C   0  0
   11.4378  -21.6231    0.0000 C   0  0
   12.1508  -21.2079    0.0000 C   0  0
   12.8627  -21.6194    0.0000 C   0  0
   13.5752  -21.2049    0.0000 C   0  0
   13.5725  -20.3791    0.0000 C   0  0
   12.8515  -19.9694    0.0000 C   0  0
   12.1420  -20.3863    0.0000 C   0  0
   14.2849  -19.9629    0.0000 S   0  0
   15.0014  -20.3718    0.0000 N   0  0
   13.6958  -19.3750    0.0000 O   0  0
   14.6917  -19.2458    0.0000 O   0  0
    6.4368  -22.8768    0.0000 N   0  0
    8.7042  -20.6292    0.0000 O   0  0
    9.8750  -20.6292    0.0000 O   0  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
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
  4  5  1  0
 17 20  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
  7 22  2  0
 10 11  1  0
  7 23  2  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
7.02227639471115

$$$$

  SciTegic01161211272D

 37 38  0  0  0  0            999 V2000
    2.3965    2.7325    0.0000 C   0  0
    2.3953    3.5599    0.0000 C   0  0
    3.1101    3.9728    0.0000 C   0  0
    3.8266    3.5594    0.0000 C   0  0
    3.8237    2.7289    0.0000 C   0  0
    3.1083    2.3197    0.0000 C   0  0
    1.6819    2.3202    0.0000 C   0  0
    4.5417    3.9708    0.0000 S   0  0
    5.2555    3.5572    0.0000 N   0  0
    4.1229    4.6826    0.0000 O   0  0
    4.9479    4.6826    0.0000 O   0  0
    0.9675    2.7329    0.0000 C   0  0
    0.2530    2.3205    0.0000 N   0  0
   -0.4616    2.7329    0.0000 S   0  0
   -1.1760    2.3202    0.0000 C   0  0  2  0  0  0
   -1.8920    2.7397    0.0000 O   0  0
   -2.6042    2.3305    0.0000 C   0  0  1  0  0  0
   -2.6083    1.5052    0.0000 C   0  0  2  0  0  0
   -1.8939    1.0906    0.0000 C   0  0  1  0  0  0
   -1.1754    1.5015    0.0000 C   0  0  1  0  0  0
   -0.4616    1.0877    0.0000 O   0  0
   -3.3242    1.0952    0.0000 O   0  0
   -1.8965    0.2656    0.0000 O   0  0
   -3.3172    2.7455    0.0000 C   0  0
   -3.3143    3.5705    0.0000 O   0  0
   -4.0273    3.9856    0.0000 C   0  0
   -4.0244    4.8145    0.0000 C   0  0
   -4.7432    3.5756    0.0000 O   0  0
   -4.0372    1.5102    0.0000 C   0  0
   -4.7531    1.1003    0.0000 C   0  0
   -4.0343    2.3352    0.0000 O   0  0
   -2.6123   -0.1446    0.0000 C   0  0
   -2.6149   -0.9696    0.0000 C   0  0
   -3.3254    0.2702    0.0000 O   0  0
   -0.4631    0.2627    0.0000 C   0  0
    0.2507   -0.1510    0.0000 C   0  0
   -1.1782   -0.1485    0.0000 O   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  2  0
 13 14  1  0
 22 29  1  0
  1  7  1  0
 29 30  1  0
 15 14  1  1
 29 31  2  0
 15 16  1  0
 23 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 21 35  1  0
  8  9  1  0
 35 36  1  0
  4  5  1  0
 35 37  2  0
M  END

><pIC50 value against TTDS00306>
7.83863199776503

><pIC50 value against TTDR01224>
5.41005039867429

$$$$

  SciTegic01161211222D

 24 26  0  0  0  0            999 V2000
    2.6708    1.7357    0.0000 C   0  0
    2.6696    0.9093    0.0000 C   0  0
    3.3837    0.4968    0.0000 C   0  0
    4.0994    0.9097    0.0000 C   0  0
    3.3819    2.1481    0.0000 C   0  0
    4.1018    1.7406    0.0000 C   0  0
    4.8108    2.1580    0.0000 C   0  0
    4.8060    2.9847    0.0000 C   0  0
    4.0860    3.3922    0.0000 C   0  0
    3.3709    2.9730    0.0000 O   0  0
    5.5274    1.7511    0.0000 O   0  0
    5.5167    3.4019    0.0000 C   0  0
    6.2334    2.9950    0.0000 N   0  0
    6.9442    3.4121    0.0000 C   0  0
    7.6608    3.0052    0.0000 C   0  0
    7.6618    2.1799    0.0000 C   0  0
    8.3777    1.7731    0.0000 C   0  0
    9.0894    2.1903    0.0000 C   0  0
    9.0808    3.0188    0.0000 C   0  0
    8.3644    3.4218    0.0000 C   0  0
    9.8066    1.7843    0.0000 S   0  0
    9.8137    0.9603    0.0000 N   0  0
   10.0187    2.5848    0.0000 O   0  0
   10.6014    1.5734    0.0000 O   0  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  6  2  0
 15 16  2  0
  5  1  2  0
 16 17  1  0
  5 10  1  0
 17 18  2  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
 18 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
  7 11  2  0
 21 24  2  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
7.53760200210104

$$$$

  SciTegic07111214002D

 41 41  0  0  0  0            999 V2000
   13.1484   -4.0620    0.0000 S   0  0
    0.9281   -4.0563    0.0000 S   0  0
    4.4859   -2.7902    0.0000 C   0  0
    9.5906   -2.8016    0.0000 C   0  0
    1.6328   -3.6266    0.0000 C   0  0
   12.4438   -3.6438    0.0000 C   0  0
   13.5781   -3.3688    0.0000 O   0  0
   12.7359   -4.7781    0.0000 O   0  0
    0.5042   -3.3516    0.0000 O   0  0
    1.3464   -4.7667    0.0000 O   0  0
   10.3011   -2.3891    0.0000 N   0  0
    3.7698   -2.3719    0.0000 N   0  0
    6.6172   -4.0391    0.0000 C   0  0
    8.5652   -4.3313    0.0000 C   0  0
   13.8589   -4.5031    0.0000 N   0  0
    0.2234   -4.4859    0.0000 N   0  0
    8.1641   -2.8016    0.0000 N   0  0
    5.9125   -2.8016    0.0000 N   0  0
    9.5906   -3.6266    0.0000 O   0  0
    4.4745   -3.6094    0.0000 O   0  0
    5.2078   -2.3777    0.0000 C   0  0
    8.8859   -2.3891    0.0000 C   0  0
    9.3902   -4.3313    0.0000 O   0  0
    7.3391   -3.6323    0.0000 O   0  0
    8.1641   -3.6266    0.0000 C   0  0
    5.9125   -3.6266    0.0000 C   0  0
   12.4609   -2.8188    0.0000 C   0  0
    2.3547   -4.0219    0.0000 C   0  0
    1.6156   -2.8016    0.0000 C   0  0
   11.7219   -4.0391    0.0000 C   0  0
   11.0230   -2.7902    0.0000 C   0  0
    3.0594   -2.7844    0.0000 C   0  0
    6.6344   -2.3891    0.0000 C   0  0
    7.4594   -2.3891    0.0000 C   0  0
    6.6172   -4.8641    0.0000 O   0  0
    8.1469   -5.0417    0.0000 O   0  0
    3.0652   -3.6094    0.0000 C   0  0
    2.3375   -2.3719    0.0000 C   0  0
   11.7391   -2.3891    0.0000 C   0  0
   11.0172   -3.6152    0.0000 C   0  0
    7.4250   -6.8652    0.0000 Zn  0  0
  2  5  1  0
  3 21  1  0
  4 11  1  0
  5 29  2  0
  6  1  1  0
  7  1  2  0
  8  1  2  0
  9  2  2  0
 10  2  2  0
 11 31  1  0
 12  3  1  0
 13 26  1  0
 14 25  1  0
 15  1  1  0
 16  2  1  0
 17 22  1  0
 18 33  1  0
 19  4  2  0
 20  3  2  0
 21 18  1  0
 22  4  1  0
 23 14  2  0
 24 13  2  0
 25 17  1  0
 26 18  1  0
 27  6  2  0
 28 37  2  0
 29 38  1  0
 30  6  1  0
 31 40  1  0
 32 12  1  0
 33 34  1  0
 34 17  1  0
 35 13  1  0
 36 14  1  0
 37 32  1  0
 38 32  2  0
 39 27  1  0
 40 30  2  0
 31 39  2  0
  5 28  1  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

          11280715422D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -1.9833    3.3333    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9500   -1.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9833    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8083    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7292   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7 12  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 22  2  0     0  0
 16  1  1  0     0  0
 17  7  2  0     0  0
 18  9  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24  3  2  0     0  0
 25  5  2  0     0  0
 26  6  1  0     0  0
 27 24  1  0     0  0
 28 30  1  0     0  0
 29 27  2  0     0  0
 30 23  2  0     0  0
 15 21  1  0     0  0
  5  6  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
5.86646109162978

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
    3.8167   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5292   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3917   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.8917    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  7  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16  9  2  0     0  0
  6 17  1  1     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 17  1  0     0  0
 21 17  1  0     0  0
  7 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.48148606012211

><pIC50 value against TTDR01224>
6.88605664769316

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    4.8792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -3.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8625   -5.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1292   -5.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1667   -3.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8042   -4.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6125   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.5167    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  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9 19  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21  8  1  0     0  0
 22 24  1  0     0  0
 23 24  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
  7  6  1  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.90308998699194

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
   16.2986    1.5334    0.0000 C   0  0
   16.2974    0.7060    0.0000 C   0  0
   17.0122    0.2931    0.0000 C   0  0
   17.0104    1.9461    0.0000 C   0  0
   17.7258    1.5370    0.0000 C   0  0
   17.7261    0.7060    0.0000 C   0  0
   18.5165    0.4494    0.0000 N   0  0
   19.0049    1.1219    0.0000 C   0  0
   18.5156    1.7933    0.0000 C   0  0
   18.9259    2.5073    0.0000 C   0  0
   19.7520    2.5080    0.0000 C   0  0
   20.1628    3.2226    0.0000 C   0  0
   19.7485    3.9370    0.0000 C   0  0
   18.9193    3.9324    0.0000 C   0  0
   18.5123    3.2172    0.0000 C   0  0
   19.8299    1.1226    0.0000 C   0  0
   20.2429    0.4084    0.0000 N   0  0
   20.2418    1.8374    0.0000 O   0  0
   21.0679    0.4091    0.0000 N   0  3
   15.5840    1.9457    0.0000 S   0  0
   14.8696    1.5330    0.0000 N   0  0
   14.9958    2.5333    0.0000 O   0  0
   16.1667    2.5333    0.0000 O   0  0
   21.4764   -0.3051    0.0000 C   0  0
   22.3006   -0.3047    0.0000 C   0  0
   22.7133    0.4106    0.0000 C   0  0
   22.2958    1.1271    0.0000 C   0  0
   21.4729    1.1233    0.0000 C   0  0
   21.0625   -1.0188    0.0000 C   0  0
   21.0560    1.8352    0.0000 C   0  0
   23.5383    0.4124    0.0000 C   0  0
   18.5025    4.6444    0.0000 F   0  0
   22.7204    3.7483    0.0000 Cl  0  0
   22.1350    4.3338    0.0000 O   0  0
   23.3017    4.3338    0.0000 O   0  0
   22.1350    3.1671    0.0000 O   0  0
   23.3017    3.1671    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 14 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
8.11918640771921

$$$$

  SciTegic01091216402D

 42 45  0  0  0  0            999 V2000
   -1.0332  -21.8103    0.0000 O   0  0
   -0.6166  -22.5269    0.0000 S   0  0
   -0.2043  -21.8078    0.0000 O   0  0
    2.8247  -18.4649    0.0000 O   0  0
    3.5413  -18.8773    0.0000 S   0  0
    3.5402  -18.0505    0.0000 O   0  0
    2.3081  -21.0160    0.0000 C   0  0
    3.1312  -21.0172    0.0000 C   0  0
    3.5419  -20.3060    0.0000 C   0  0
    3.1307  -19.5932    0.0000 C   0  0
    2.3045  -19.5960    0.0000 C   0  0
    1.8974  -20.3078    0.0000 C   0  0
    1.8954  -21.7305    0.0000 N   0  0
    1.0706  -21.7259    0.0000 C   0  0
    0.8127  -22.5083    0.0000 C   0  0
    1.4773  -22.9973    0.0000 N   0  0
    2.1468  -22.5154    0.0000 N   0  0
    0.1044  -22.9311    0.0000 C   0  0
   -1.3243  -22.9518    0.0000 C   0  0  2  0  0  0
   -2.0472  -22.5450    0.0000 O   0  0
   -2.7534  -22.9643    0.0000 C   0  0  1  0  0  0
   -2.7457  -23.7895    0.0000 C   0  0  2  0  0  0
   -2.0256  -24.1938    0.0000 C   0  0  1  0  0  0
   -1.3131  -23.7727    0.0000 C   0  0  1  0  0  0
   -2.0164  -25.0186    0.0000 O   0  0
   -3.4723  -22.5594    0.0000 C   0  0
   -0.5938  -24.1767    0.0000 O   0  0
   -3.4557  -24.2096    0.0000 O   0  0
   -4.1745  -23.8048    0.0000 C   0  0  1  0  0  0
   -3.4811  -21.7346    0.0000 O   0  0
    4.3670  -18.8769    0.0000 N   0  0
   -4.1812  -22.9823    0.0000 O   0  0
   -4.8959  -22.5775    0.0000 C   0  0  1  0  0  0
   -5.6082  -22.9942    0.0000 C   0  0  2  0  0  0
   -5.6013  -23.8200    0.0000 C   0  0  1  0  0  0
   -4.8821  -24.2293    0.0000 C   0  0  1  0  0  0
   -3.4622  -23.3852    0.0000 H   0  0
   -4.8726  -25.0542    0.0000 O   0  0
   -6.3194  -24.2378    0.0000 O   0  0
   -6.3316  -22.5867    0.0000 O   0  0
   -4.9016  -21.7527    0.0000 C   0  0
   -4.1901  -21.3353    0.0000 O   0  0
 11 12  2  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 28 29  1  0
  2  1  2  0
 26 30  1  0
 10  5  1  0
 14 15  2  0
  5 31  1  0
 29 32  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  2  0
 15 18  1  0
 29 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 18  2  1  0
 29 37  1  1
  3  2  2  0
 36 38  1  6
 19  2  1  1
 35 39  1  1
 19 20  1  0
 34 40  1  6
 10 11  1  0
 33 41  1  1
  5  4  2  0
 41 42  1  0
M  END

><pIC50 value against TTDS00306>
7.31695296176115

><pIC50 value against TTDR01224>
6.19928292171762

$$$$

  SciTegic01161211252D

 36 37  0  0  0  0            999 V2000
    5.2843   -2.3843    0.0000 N   0  0
    2.4254   -3.2089    0.0000 C   0  0
    2.4243   -2.3816    0.0000 C   0  0
    3.1390   -1.9687    0.0000 C   0  0
    3.8554   -2.3821    0.0000 C   0  0
    3.8526   -3.2125    0.0000 C   0  0
    3.1372   -3.6216    0.0000 C   0  0
    1.7110   -3.6212    0.0000 C   0  0
    4.5705   -1.9707    0.0000 S   0  0
    4.1517   -1.2590    0.0000 O   0  0
    4.9767   -1.2590    0.0000 O   0  0
    0.9966   -3.2085    0.0000 C   0  0
    0.2821   -3.6208    0.0000 N   0  0
   -0.4324   -3.2085    0.0000 S   0  0
   -1.1467   -3.6212    0.0000 C   0  0  2  0  0  0
   -1.8626   -3.2017    0.0000 O   0  0
   -2.5748   -3.6109    0.0000 C   0  0  1  0  0  0
   -2.5789   -4.4361    0.0000 C   0  0  1  0  0  0
   -1.8645   -4.8506    0.0000 C   0  0  1  0  0  0
   -1.1461   -4.4398    0.0000 C   0  0  1  0  0  0
   -0.4325   -4.8535    0.0000 O   0  0
   -3.2947   -4.8461    0.0000 O   0  0
   -1.8671   -5.6755    0.0000 O   0  0
   -3.2878   -3.1958    0.0000 C   0  0
   -4.0077   -4.4310    0.0000 C   0  0
   -4.7236   -4.8410    0.0000 C   0  0
   -4.0048   -3.6062    0.0000 O   0  0
   -2.5829   -6.0858    0.0000 C   0  0
   -2.5855   -6.9107    0.0000 C   0  0
   -3.2960   -5.6710    0.0000 O   0  0
   -0.4339   -5.6784    0.0000 C   0  0
    0.2799   -6.0922    0.0000 C   0  0
   -1.1490   -6.0897    0.0000 O   0  0
   -3.2848   -2.3709    0.0000 O   0  0
   -4.1163   -3.1914    0.0000 O   0  0
   -2.5690   -1.9610    0.0000 C   0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 10  2  0
 20 21  1  6
  5  6  1  0
 18 22  1  1
  9 11  2  0
 19 23  1  1
  3  4  1  0
 17 24  1  1
  8 12  1  0
 22 25  1  0
  6  7  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  7  2  1  0
 23 28  1  0
 13 14  1  0
 28 29  1  0
  2  3  2  0
 28 30  2  0
 15 14  1  1
 21 31  1  0
 15 16  1  0
 31 32  1  0
  2  8  1  0
 31 33  2  0
  4  5  2  0
 24 34  1  0
  5  9  1  0
 24 35  2  0
  9  1  1  0
 34 36  1  0
M  END

><pIC50 value against TTDS00306>
7.79048498545737

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.8250   -1.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1125   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -4.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8292   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -6.2792    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.26760624017703

$$$$

  SciTegic06011109532D

 16 16  0  0  0  0            999 V2000
    6.4471  -16.4888    0.0000 C   0  0  2  0  0  0
    6.4471  -17.3139    0.0000 C   0  0  2  0  0  0
    7.1598  -17.7243    0.0000 C   0  0  1  0  0  0
    7.8723  -17.3139    0.0000 C   0  0  1  0  0  0
    7.8723  -16.4888    0.0000 C   0  0
    7.1598  -16.0742    0.0000 O   0  0
    8.5887  -16.0804    0.0000 O   0  0
    8.5869  -17.7295    0.0000 O   0  0
    7.1598  -18.5494    0.0000 O   0  0
    5.7326  -17.7295    0.0000 O   0  0
    5.7308  -16.0804    0.0000 C   0  0
    5.7284  -15.2554    0.0000 O   0  0
    5.0122  -14.8429    0.0000 S   0  0
    5.0097  -14.0178    0.0000 N   0  0
    4.2083  -15.0543    0.0000 O   0  0
    4.7929  -15.6389    0.0000 O   0  0
  4  8  1  1
  1  6  1  0
  3  9  1  1
  2  3  1  0
  2 10  1  6
  3  4  1  0
  1 11  1  1
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 13 15  2  0
  1  2  1  0
 13 16  2  0
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR01224>
5.22475374025976

$$$$

  SciTegic01161211232D

 31 34  0  0  0  0            999 V2000
   -5.7210  -25.8258    0.0000 C   0  0
   -5.7222  -26.6523    0.0000 C   0  0
   -5.0081  -27.0648    0.0000 C   0  0
   -4.2923  -26.6519    0.0000 C   0  0
   -5.0099  -25.4133    0.0000 C   0  0
   -4.2899  -25.8209    0.0000 C   0  0
   -3.5808  -25.4033    0.0000 C   0  0
   -3.5856  -24.5766    0.0000 C   0  0
   -4.3057  -24.1691    0.0000 C   0  0
   -5.0209  -24.5883    0.0000 O   0  0
   -2.8641  -25.8104    0.0000 O   0  0
   -2.8748  -24.1594    0.0000 C   0  0
   -2.1581  -24.5663    0.0000 N   0  0
   -1.4472  -24.1491    0.0000 C   0  0
   -0.7325  -24.5598    0.0000 N   0  0
   -0.0222  -24.1432    0.0000 C   0  0
   -0.0276  -23.3182    0.0000 C   0  0
   -0.7494  -22.9114    0.0000 C   0  0
   -1.4567  -23.3303    0.0000 N   0  0
   -5.0083  -27.8890    0.0000 C   0  0
   -0.7582  -22.0873    0.0000 N   0  0
   -0.0489  -21.6675    0.0000 C   0  0
    0.6681  -22.0757    0.0000 C   0  0
    1.3769  -21.6566    0.0000 C   0  0
    1.3685  -20.8315    0.0000 C   0  0
    0.6454  -20.4273    0.0000 C   0  0
   -0.0605  -20.8487    0.0000 C   0  0
    2.0773  -20.4108    0.0000 S   0  0
    2.7961  -20.8144    0.0000 N   0  0
    1.4903  -19.8231    0.0000 O   0  0
    2.6600  -19.8231    0.0000 O   0  0
 14 15  2  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
 19 14  1  0
  7  8  1  0
  3 20  1  0
  8  9  2  0
 18 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
  7 11  2  0
 23 24  1  0
 24 25  2  0
  8 12  1  0
 25 26  1  0
  2  3  2  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 25 28  1  0
  1  2  1  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
  3  4  1  0
 28 31  2  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR01224>
7.49485002168009

$$$$

  SciTegic01161211252D

 21 21  0  0  0  0            999 V2000
    7.6563  -18.2366    0.0000 C   0  0
    6.2254  -18.2295    0.0000 C   0  0
    6.2222  -19.0566    0.0000 C   0  0
    6.9415  -19.4720    0.0000 C   0  0
    7.6549  -19.0595    0.0000 C   0  0
    8.3692  -19.4724    0.0000 S   0  0
    8.3688  -20.2974    0.0000 N   0  0
    9.2034  -19.4714    0.0000 O   0  0
    8.5932  -18.6727    0.0000 O   0  0
    5.5204  -17.8152    0.0000 N   0  0
    4.8058  -18.2275    0.0000 C   0  0
    4.8056  -19.0525    0.0000 O   0  0
    4.0914  -17.8149    0.0000 C   0  0
    4.0916  -16.9899    0.0000 C   0  0
    3.3768  -18.2272    0.0000 C   0  0
    6.9414  -17.8197    0.0000 C   0  0
    3.3772  -16.5772    0.0000 C   0  0
    3.3774  -15.7522    0.0000 C   0  0
    3.3766  -19.0522    0.0000 C   0  0
    4.8062  -16.5775    0.0000 C   0  0
    2.6621  -19.4645    0.0000 C   0  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
  3  4  1  0
 15 19  1  0
  6  9  2  0
 14 20  1  0
 16  2  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00306>
6.63264407897398

><pIC50 value against TTDR01224>
5.37059040089728

$$$$

          11280715222D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    8.9042   -5.7417    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5542   -5.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7292   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1417   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0875   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1500   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -7.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1167   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.6417    0.0000 F   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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 16  2  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 15  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.04575749056067

><pIC50 value against TTDR01224>
7.09691001300806

$$$$

  Mrv0541 04051115152D          

 12 12  0  0  0  0            999 V2000
    0.5719    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  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
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.03621217265444

><pIC50 value against TTDR01224>
5.50863830616573

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.3417   -4.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8292   -1.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2417   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000   -3.8542    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  1  1  0     0  0
  5 18  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11 19  1  0     0  0
 12  2  1  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 21  2  0     0  0
 19 23  2  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 10  1  0     0  0
 19 22  1  0     0  0
  5 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280714522D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
   -2.0125   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -0.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0458   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8250   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333   -1.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0000   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7625   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.8542    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  2  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13 24  1  0     0  0
 14 28  1  0     0  0
 15  4  1  0     0  0
 16 19  1  0     0  0
 17 30  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 14  2  0     0  0
 21 13  2  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 37  1  0     0  0
 28 27  1  0     0  0
 29 16  1  0     0  0
 30 36  1  0     0  0
 31  7  1  0     0  0
 32 14  1  0     0  0
 33 11  1  0     0  0
 34 13  1  0     0  0
 35 12  1  0     0  0
 36 27  1  0     0  0
 37 29  1  0     0  0
  3  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   -0.4750    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.9333    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2625    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.6708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9958   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417    1.1708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9583   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1833   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -0.3792    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  9  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16  5  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
  8  7  2  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.04095860767891

><pIC50 value against TTDR01224>
5.08092190762393

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.9500   -5.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8292   -2.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5417   -3.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8167   -3.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3042   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0667   -3.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -4.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0667   -4.7375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -2.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4292   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -4.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.2917    0.0000 H   0  0  0  0  0  0           0  0  0
    4.8167   -4.3000    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5292   -5.6125    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  6     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 17 18  2  0     0  0
 15  4  1  0     0  0
  5  6  1  0     0  0
 13  7  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.97881070093006

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    3.6542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0125   -0.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6875    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4083   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -0.4875    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.2839966563652

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    7.8042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -2.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3375   -5.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2792   -3.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4375   -3.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5000   -5.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5542   -5.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.4792    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  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 11  2  0     0  0
 10  3  1  0     0  0
 11 15  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15 10  1  0     0  0
 16  2  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 15  2  0     0  0
  7  8  2  0     0  0
 22  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

  SciTegic01161211232D

 15 17  0  0  0  0            999 V2000
   -1.4691    0.4072    0.0000 O   0  0
   -1.8806    1.1250    0.0000 S   0  0
   -2.2964    0.4098    0.0000 O   0  0
   -5.4390   -0.4029    0.0000 C   0  0
   -4.7930    0.2858    0.0000 C   0  0
   -4.6286   -0.1762    0.0000 C   0  0
   -4.0763    0.0213    0.0000 C   0  0
   -3.8703   -0.4812    0.0000 C   0  0
   -3.3230    0.2081    0.0000 C   0  0
   -4.6313    0.6784    0.0000 C   0  0
   -4.0706    1.3454    0.0000 C   0  0
   -4.7976    1.0871    0.0000 C   0  0
   -3.3171    1.0331    0.0000 C   0  0
   -2.6243    1.4923    0.0000 N   0  0
   -1.1876    1.5812    0.0000 N   0  0
  4  5  1  0
  4  6  1  0
  5  7  1  0
  6  8  1  0
  7  9  1  0
  8  9  1  0
 10 11  1  0
  6 10  1  0
  5 12  1  0
  9 13  1  0
 13 11  1  0
 11 12  1  0
  2  1  2  0
 13 14  1  0
 14  2  1  0
  3  2  2  0
  2 15  1  0
M  END

><pIC50 value against TTDS00306>
6.05060999335509

><pIC50 value against TTDR01224>
6.01772876696043

$$$$

          11280715122D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    2.5292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917   -0.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3833   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3833    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.7042    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.25963731050576

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    5.4542   -7.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7250   -6.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4292   -6.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4750   -8.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7750   -5.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7875   -8.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -2.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4292   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -9.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -6.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -6.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8542   -7.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0292   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3625   -7.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -7.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8625   -6.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9750   -6.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8750   -8.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0542   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6167   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -5.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1542   -5.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3875   -8.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542   -8.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2917   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -9.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8875   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7417   -9.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8000   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.2375    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  4  1  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12 36  1  0     0  0
 13  8  2  0     0  0
 14  8  2  0     0  0
 15  2  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22  4  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25  9  2  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30  8  1  0     0  0
 31 11  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 38  1  0     0  0
 36 39  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
 39 37  1  0     0  0
 35 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.97061622231479

><pIC50 value against TTDR01224>
5.73282827159699

$$$$

          11280714532D 1   1.00000     0.00000     0

 53 56  0     0  0            999 V2000
   11.2667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8625   -2.5167    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1958   -3.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7417   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9167   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -2.9417    0.0000 S   0  0  0  0  0  0           0  0  0
   10.9167   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
   10.3500   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8542   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2000   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7875   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4625   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -3.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -3.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4500   -3.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4000   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0000   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -3.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.8375    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 15  2  0     0  0
 11 37  2  0     0  0
 12  6  1  0     0  0
 13 22  1  0     0  0
 14 34  1  0     0  0
 15 27  1  0     0  0
 16  9  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 14  1  0     0  0
 22 26  1  0     0  0
 23 42  1  0     0  0
 24 41  1  0     0  0
 25 44  1  0     0  0
 26 16  1  0     0  0
 27 21  1  0     0  0
 28  3  1  0     0  0
 29  4  1  0     0  0
 30 35  1  0     0  0
 31 47  1  0     0  0
 32 14  2  0     0  0
 33 13  2  0     0  0
 34 31  1  0     0  0
 35 13  1  0     0  0
 36 12  2  0     0  0
 37 46  1  0     0  0
 38 23  2  0     0  0
 39 24  2  0     0  0
 40 25  2  0     0  0
 41 31  1  0     0  0
 42 30  1  0     0  0
 43 53  1  0     0  0
 44 43  1  0     0  0
 45 36  1  0     0  0
 46 27  2  0     0  0
 47 52  1  0     0  0
 48 30  1  0     0  0
 49 24  1  0     0  0
 50 23  1  0     0  0
 51 25  1  0     0  0
 52 43  1  0     0  0
 53 48  1  0     0  0
  9 12  1  0     0  0
 26 45  2  0     0  0
 11 10  1  0     0  0
  5  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
7.60205999132796

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.2042   -5.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0750   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4792   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292   -5.8500    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0208   -5.4917    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1833   -6.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -7.1000    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2208   -7.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.9042    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  2  0     0  0
  5 12  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 23  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 22 12  1  0     0  0
  8  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.05060999335509

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    4.7292   -0.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7292   -3.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1917   -0.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7167   -0.9250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4292   -1.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9542   -1.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9667    0.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.3875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4292   -2.2375    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2417   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    1.2750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -2.2375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4292   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -1.8000    0.0000 H   0  0  0  0  0  0           0  0  0
    4.7167   -1.8125    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4292   -3.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 29  1  0     0  0
 19  2  1  0     0  0
 20 15  1  0     0  0
 21 10  1  0     0  0
 22 18  2  0     0  0
  9 23  1  1     0  0
 24 34  2  0     0  0
 25 35  1  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
  7 28  1  6     0  0
 29 27  1  0     0  0
  1 30  1  1     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
  5 33  1  1     0  0
 34 36  1  0     0  0
 35 36  2  0     0  0
 36 39  1  0     0  0
 37 26  1  0     0  0
 32 38  1  6     0  0
 39 37  1  0     0  0
 23 40  1  6     0  0
  3 41  1  6     0  0
  4 42  1  6     0  0
 10 43  1  1     0  0
 14 11  1  0     0  0
  3  6  1  0     0  0
 20 10  1  0     0  0
 32 21  1  0     0  0
 12 24  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.11350927482752

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.1672   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.6816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -2.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -2.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.8532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    1.2916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    1.2960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -0.1321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -1.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  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  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 19 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 20 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 21 26  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.17392519729917

><pIC50 value against TTDR01224>
8.38721614328026

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    7.7792    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5292    0.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6042   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542    0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500    0.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2875   -2.7917    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  2  0     0  0
 11 12  1  0     0  0
 12 21  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 20  2  0     0  0
 22 18  2  0     0  0
 23 13  1  0     0  0
 24 18  1  0     0  0
  8  5  2  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
8.24412514432751

$$$$

  SciTegic01181116592D

 37 41  0  0  0  0            999 V2000
   -2.4514   -2.0500    0.0000 C   0  0
   -2.4526   -2.8773    0.0000 C   0  0
   -1.7378   -3.2902    0.0000 C   0  0
   -1.0213   -2.8769    0.0000 C   0  0
   -1.0242   -2.0463    0.0000 C   0  0
   -1.7396   -1.6372    0.0000 C   0  0
   -1.7415   -0.8123    0.0000 N   0  0
   -1.0756   -0.3253    0.0000 C   0  0
   -1.3324    0.4586    0.0000 C   0  0
   -2.1579    0.4561    0.0000 C   0  0
   -2.4104   -0.3293    0.0000 C   0  0
   -0.2902   -0.5779    0.0000 C   0  0
   -0.9253    1.1762    0.0000 C   0  0
   -0.1003    1.1823    0.0000 N   0  0
   -1.3431    1.8875    0.0000 O   0  0
   -1.7380   -4.1152    0.0000 S   0  0
   -1.0236   -4.5279    0.0000 N   0  0
   -2.5417   -4.3250    0.0000 O   0  0
   -1.9583   -4.9083    0.0000 O   0  0
   -3.1199   -0.7484    0.0000 C   0  0
   -3.8372   -0.3385    0.0000 C   0  0
   -3.8221   -1.9885    0.0000 C   0  0
   -3.1136   -1.5699    0.0000 C   0  0
    0.3068    1.8999    0.0000 C   0  0
    1.1318    1.9061    0.0000 C   0  0
    1.5389    2.6236    0.0000 N   0  0
    2.3634    2.6263    0.0000 C   0  0
    2.7704    3.3398    0.0000 C   0  0
    2.3561    4.0548    0.0000 O   0  0
    1.5301    4.0507    0.0000 C   0  0
    1.1185    3.3313    0.0000 C   0  0
   -4.5441   -1.5805    0.0000 C   0  0
   -4.5489   -0.7570    0.0000 C   0  0
   -5.2634   -0.3512    0.0000 C   0  0
   -5.9736   -0.7678    0.0000 C   0  0
   -5.9647   -1.5945    0.0000 C   0  0
   -5.2497   -1.9965    0.0000 C   0  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 33  1  0
 10 11  2  0
 32 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  1  0
  3 16  1  0
 33 34  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 37 32  2  0
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR01224>
5.26664221207441

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    5.0250  -12.9667    0.0000 N   0  3  0  0  0  0           0  0  0
    2.8750   -9.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7417  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250  -12.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375  -13.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625  -12.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417  -10.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042  -13.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750  -12.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667  -11.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417  -11.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417  -11.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7042   -9.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -9.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -8.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792  -13.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792  -10.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792  -11.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792  -11.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250  -11.7292    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.3042  -11.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500  -14.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917  -12.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792  -10.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792  -12.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125  -11.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125  -10.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 34 36  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.21112488422458

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    4.5500   -2.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4042   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -6.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5500   -5.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -4.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6917   -6.9375    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  7  1  0     0  0
  5  3  2  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8 17  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17 16  2  0     0  0
 18  2  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    0.8292   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3167   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1875   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -2.0875    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  1  2  0     0  0
  5  1  2  0     0  0
  6 16  1  0     0  0
  7 11  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  3  1  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16 22  1  0     0  0
 17  2  2  0     0  0
 18  2  1  0     0  0
 19 24  1  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.98716277529483

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.4167   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8167   -2.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2792   -3.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8042   -3.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5167   -3.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0417   -3.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0542   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -4.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7125   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3750   -6.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -1.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4167   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -4.4042    0.0000 H   0  0  0  0  0  0           0  0  0
    4.7917   -4.4167    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5042   -5.7292    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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20 14  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  7 31  1  6     0  0
 32 20  1  0     0  0
 33 16  1  0     0  0
  2 34  1  1     0  0
 35 17  1  0     0  0
 36 35  1  0     0  0
  5 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  3 40  1  6     0  0
  4 41  1  6     0  0
 11 42  1  1     0  0
 15 16  2  0     0  0
 13  4  1  0     0  0
  3  6  1  0     0  0
 24 11  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.11350927482752

><pIC50 value against TTDR01224>
6.05060999335509

$$$$

  CDK    9/16/09,10:1

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.3644  -26.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837  -26.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806  -25.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624  -24.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514  -26.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482  -25.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630  -24.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682  -26.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138  -25.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930  -24.7702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5005  -24.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111  -25.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774  -24.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553  -27.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314  -27.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181  -27.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197  -26.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350  -25.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268  -24.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015  -24.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859  -25.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958  -26.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
  7  9  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9  8  1  0  0  0  0 
  8  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  6  1  0  0  0  0 
  3 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
6.05551732784983

$$$$

          11280715552D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   -2.0508   -9.2738    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3136   -9.6303    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7347   -9.0355    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1174   -8.3040    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -8.4553    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7048   -7.5985    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1209   -7.6031    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -6.8893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3674   -6.8940    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1289   -6.1709    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7678   -7.6153    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5925   -7.6204    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0108   -6.9039    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5971   -6.1853    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7736   -6.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7800   -9.6590    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.7676  -10.5069    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0501  -10.9197    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4851  -10.9197    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.4851  -11.7453    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1984  -10.5069    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.9159  -10.9197    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1984   -9.6813    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.4851   -9.2684    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8365   -6.9064    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6606   -6.9062    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8353   -7.7319    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8392   -6.0807    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2012  -12.1539    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2012  -12.9795    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9111   -9.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0473  -11.7411    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3382  -12.1474    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7580  -12.1522    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9126   -8.4524    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9187  -11.7411    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6265  -10.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3414  -10.9149    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6568   -9.9348    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6925   -9.3128    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2013   -8.0383    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 20 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 29 36  1  0     0  0
 14 15  2  0     0  0
 23 31  1  1     0  0
 15  9  1  0     0  0
 18 32  1  0     0  0
  1  2  1  0     0  0
 32 33  2  0     0  0
 16  1  1  1     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 31 35  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
 22 37  1  0     0  0
  4  5  2  0     0  0
 37 38  1  0     0  0
  8 10  2  0     0  0
 37 39  2  0     0  0
  5  1  1  0     0  0
 31 40  2  0     0  0
  9 11  2  0     0  0
 35 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
5.26760624017703

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
    6.1667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -3.4792    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  8  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22 18  1  0     0  0
 23  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    9.3667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.4875    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0917   -2.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2792   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4750   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0625   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4500   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -5.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -4.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8167   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.3417    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  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10 18  1  0     0  0
 11 19  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19 25  1  0     0  0
 20  3  1  0     0  0
 21 11  2  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 26  2  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 10  1  0     0  0
  5  8  2  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.95860731484177

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280714492D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    4.1792   -3.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7417    1.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0167   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417    2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7292   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 16  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  9  2  0     0  0
 14 21  1  0     0  0
 15  3  1  0     0  0
 16 22  2  0     0  0
 17  3  2  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 23  1  0     0  0
 23 26  1  0     0  0
 24 10  1  0     0  0
 25  9  1  0     0  0
 26 24  1  0     0  0
 18 19  1  0     0  0
 14  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
6.7281583934635

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    1.4292    1.1625    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.2875    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.6917    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.5833    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9708   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5833    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2000    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.0792    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0000    2.3750    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9625   -0.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.4208    1.5375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2542   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 13  1  0     0  0
  4 11  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11 25  1  0     0  0
 12  1  1  0     0  0
 13 24  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  3  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22  7  1  0     0  0
 23 30  1  0     0  0
 24 32  2  0     0  0
 25 33  2  0     0  0
 26  6  1  0     0  0
 27  5  1  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 22  2  0     0  0
 31 20  2  0     0  0
 32 22  1  0     0  0
 33 21  1  0     0  0
 31 25  1  0     0  0
 23 13  2  0     0  0
  9 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
5.20065945054642

$$$$

          11280715072D 1   1.00000     0.00000     0

 44 46  0     0  0            999 V2000
    7.6292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3792   -0.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4625   -1.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.9542    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2375   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -5.2792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -5.2750    0.0000 O   0  5  0  0  0  0           0  0  0
    6.0792   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917    0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -2.0417    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  1  1  0     0  0
  5  4  1  0     0  0
  6 17  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 30  2  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  3  1  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29 14  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 36  1  0     0  0
 39 37  1  0     0  0
 40 38  1  0     0  0
 41 39  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 43  1  0     0  0
  5 10  2  0     0  0
 31 17  1  0     0  0
 16 13  2  0     0  0
 42 44  2  0     0  0
M  CHG  2   6   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.33535802444388

><pIC50 value against TTDR01224>
8

$$$$

  CDK    9/16/09,10:1

 25 26  0  0  0  0  0  0  0  0999 V2000
   11.5583  -17.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2776  -17.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744  -16.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5564  -15.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453  -17.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8467  -16.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586  -16.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701  -16.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564  -17.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924  -17.5134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6989  -17.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4058  -16.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5856  -18.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451  -16.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338  -15.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474  -15.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089  -15.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975  -15.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725  -15.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612  -14.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362  -14.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249  -13.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000  -13.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886  -13.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636  -13.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  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 
 17 18  1  0  0  0  0 
  8  9  1  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  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.89279003035213

><pIC50 value against TTDR01224>
5.27327279097343

$$$$

          11280715402D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    5.7500    0.0708    0.0000 N   0  3  0  0  0  0           0  0  0
    9.0625    0.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0875   -2.6125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    9.0542   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667    0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22  4  1  0     0  0
 23  5  1  0     0  0
 24 17  1  0     0  0
 14 17  1  0     0  0
 19  6  2  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR01224>
5

$$$$

  SciTegic05161214222D

 39 41  0  0  0  0            999 V2000
   13.2372  -14.1963    0.0000 C   0  0
   13.2360  -15.0233    0.0000 C   0  0
   13.9504  -15.4359    0.0000 C   0  0
   14.6666  -15.0228    0.0000 C   0  0
   14.6637  -14.1927    0.0000 C   0  0
   13.9486  -13.7837    0.0000 C   0  0
   15.3813  -15.4340    0.0000 S   0  0
   16.0947  -15.0205    0.0000 N   0  0
   14.9627  -16.1453    0.0000 O   0  0
   15.7873  -16.1453    0.0000 O   0  0
   11.0949  -13.7845    0.0000 N   0  0
   10.3808  -14.1970    0.0000 C   0  0
    9.6666  -13.7848    0.0000 N   0  0
   10.3810  -15.0216    0.0000 S   0  0
    9.6664  -12.9603    0.0000 C   0  0  2  0  0  0
   11.8090  -14.1966    0.0000 C   0  0
   12.5230  -13.7842    0.0000 C   0  0
   10.3858  -12.5429    0.0000 O   0  0
   10.3885  -11.7237    0.0000 C   0  0  1  0  0  0
    9.6756  -11.3058    0.0000 C   0  0  2  0  0  0
    8.9576  -11.7165    0.0000 C   0  0  1  0  0  0
    8.9565  -12.5451    0.0000 C   0  0  1  0  0  0
    8.2385  -12.9530    0.0000 O   0  0
    8.2441  -11.3008    0.0000 O   0  0
    9.6759  -10.4813    0.0000 O   0  0
   11.1020  -11.3111    0.0000 C   0  0
   11.8153  -11.7272    0.0000 O   0  0
   10.3936  -10.0729    0.0000 C   0  0  1  0  0  0
   11.1013  -10.4878    0.0000 O   0  0
   11.8158  -10.0804    0.0000 C   0  0  1  0  0  0
   11.8226   -9.2595    0.0000 C   0  0  2  0  0  0
   11.1095   -8.8401    0.0000 C   0  0  1  0  0  0
   10.3898   -9.2499    0.0000 C   0  0  1  0  0  0
    9.6758   -8.8349    0.0000 O   0  0
   11.1140   -8.0156    0.0000 O   0  0
   12.5384   -8.8510    0.0000 O   0  0
   12.5267  -10.5006    0.0000 C   0  0
   12.5217  -11.3251    0.0000 O   0  0
    9.6781   -9.6606    0.0000 H   0  0
  2  3  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
  3  4  2  0
 11 16  1  0
  7  8  1  0
 16 17  1  0
 17  1  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 15 18  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 21 24  1  1
 20 25  1  6
 19 26  1  1
 26 27  1  0
 28 25  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 32 35  1  1
 31 36  1  6
 30 37  1  1
 37 38  1  0
 28 39  1  1
M  END

><pIC50 value against TTDS00306>
6.56703070912559

><pIC50 value against TTDR01224>
5.37059040089728

$$$$

          11280715042D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    1.5875   -4.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5750   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1167   -1.5542    0.0000 I   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  7  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR01224>
5.43179827593301

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
   -0.7333   -4.9500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2208   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.0250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0375   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -3.1292    0.0000 I   0  0  0  0  0  0           0  0  0
    3.9292   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -5.5250    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  5  1  0     0  0
  5  6  1  0     0  0
  6 17  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  2  1  0     0  0
 17 16  2  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 11  2  0     0  0
 21 12  2  0     0  0
 22  7  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.24412514432751

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

  SciTegic01091216402D

 20 21  0  0  0  0            999 V2000
   26.5617   -1.1347    0.0000 S   0  0
   26.5591   -0.3089    0.0000 O   0  0
   25.8453   -0.7240    0.0000 O   0  0
   21.2125   -1.8567    0.0000 C   0  0
   20.7954   -2.5678    0.0000 C   0  0
   21.2025   -3.2825    0.0000 C   0  0
   22.0267   -3.2873    0.0000 C   0  0
   22.4420   -2.5715    0.0000 C   0  0
   22.0325   -1.8597    0.0000 C   0  0
   23.2693   -2.5680    0.0000 C   0  0
   24.0951   -2.5684    0.0000 C   0  0
   24.9209   -2.5688    0.0000 C   0  0
   25.3290   -3.2837    0.0000 C   0  0
   26.1540   -3.2844    0.0000 C   0  0
   26.5681   -2.5689    0.0000 C   0  0
   26.1510   -1.8511    0.0000 C   0  0
   25.3274   -1.8539    0.0000 C   0  0
   27.3875   -1.1322    0.0000 N   0  0
   20.8035   -1.1394    0.0000 O   0  0
   21.2202   -0.4264    0.0000 C   0  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
  8 10  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00306>
5.19962664510865

><pIC50 value against TTDR01224>
7.11918640771921

$$$$

  CDK    9/16/09,10:6

 13 13  0  0  0  0  0  0  0  0999 V2000
   -3.6156   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -2.3897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -2.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -2.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -5.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -6.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -6.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3 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  2  0  0  0  0 
M  CHG  1  12   1
M  CHG  1  13  -1
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
5.4089353929735

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    4.4417   -1.0125    0.0000 C   0  0  2  0  0  0           0  0  0
   11.2125   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0125   -1.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3000   -2.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4417   -1.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7292   -2.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7250   -0.6000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3000   -3.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0125   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2292   -0.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0125   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -2.5000    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
    5.7125   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8250   -2.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000    0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792    0.0333    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2000   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -3.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.5542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.9125    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5917   -2.5625    0.0000 H   0  0  0  0  0  0           0  0  0
    4.1917   -2.6292    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  9  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  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 25  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 30  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22 19  2  0     0  0
 11 23  1  1     0  0
 24 19  1  0     0  0
 25 38  2  0     0  0
 26 37  1  0     0  0
 27 23  1  0     0  0
  7 28  1  6     0  0
 10 29  1  6     0  0
 30 27  1  0     0  0
  1 31  1  1     0  0
 32 15  1  0     0  0
 33 32  1  0     0  0
 34 36  1  0     0  0
  4 35  1  1     0  0
 36 24  1  0     0  0
 37 34  2  0     0  0
 38 34  1  0     0  0
 33 39  1  6     0  0
 23 40  1  6     0  0
  8 41  1  1     0  0
  3 42  1  6     0  0
  5 43  1  6     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  8  1  0     0  0
 33 21  1  0     0  0
 14 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01322826573375

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

          11280715422D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   -0.1708    1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1708    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542    1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -1.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5500   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5 10  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
  5  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
5.48148606012211

$$$$

  CDK    9/16/09,10:8

 50 56  0  0  0  0  0  0  0  0999 V2000
    2.3335  -18.7180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028  -18.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460  -17.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209  -17.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641  -18.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799  -18.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872  -18.4916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795  -18.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535  -19.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264  -17.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659  -17.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184  -18.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362  -17.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867  -17.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534  -18.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973  -18.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723  -18.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805  -19.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021  -19.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858  -20.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491  -20.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239  -21.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438  -20.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374  -17.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090  -17.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933  -16.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065  -17.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303  -18.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463  -18.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899  -16.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769  -16.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060  -16.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368  -16.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493  -16.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465  -15.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254  -15.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841  -15.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845  -21.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635  -21.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242  -22.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484  -24.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335  -23.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921  -22.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702  -24.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056  -23.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199  -23.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596  -24.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462  -24.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710  -22.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  3  4  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 45  2  0  0  0  0 
 19 20  1  0  0  0  0 
 44 41  2  0  0  0  0 
  7 10  2  0  0  0  0 
 41 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 42 43  2  0  0  0  0 
 43 40  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
 44 45  1  0  0  0  0 
  6 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 22 23  2  0  0  0  0 
 46 47  2  0  0  0  0 
 23 18  1  0  0  0  0 
 47 48  1  0  0  0  0 
 16 18  1  0  0  0  0 
 48 49  2  0  0  0  0 
 49 44  1  0  0  0  0 
 43 50  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.09691001300806

$$$$

          03140815512D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.8042   -8.6097    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5330   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1889   -9.8860    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8657   -9.4161    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6279   -8.6275    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2560   -9.6253    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5444   -9.8743    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9437   -9.1630    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -8.3409    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6837   -9.5255    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3676   -9.0657    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1069   -9.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1644  -10.2544    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3374  -10.2279    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4451   -9.4759    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7915   -8.9724    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9015   -8.1564    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6647   -7.8431    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3183   -8.3518    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2050   -9.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9803  -10.9647    0.0000 O   0  0  0  0  0  0           0  0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 16  1  0     0  0
  1  2  2  0     0  0
  2  6  1  0     0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  1  0     0  0
  4  7  2  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  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8 10  1  0     0  0
 14 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.07779372256098

><pIC50 value against TTDR01224>
5.10292299679058

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    4.7042   -2.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7042   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7125   -7.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -8.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -7.5000    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  1  2  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    5.5875   -3.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5875   -4.1667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9875   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3667   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -4.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8542   -3.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7042   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -5.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5542   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7000    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750    0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.6792    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
  1  5  1  1     0  0
  6 14  1  0     0  0
  2  7  1  1     0  0
  8 16  1  0     0  0
  9  5  1  0     0  0
  4 10  1  6     0  0
 11 10  1  0     0  0
  8 12  1  6     0  0
 13  1  1  0     0  0
 14 20  1  0     0  0
  1 15  1  6     0  0
 16 13  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 15  1  0     0  0
 21 14  2  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
  9  7  1  0     0  0
  8  4  1  0     0  0
 11 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.61978875828839

><pIC50 value against TTDR01224>
6.3767507096021

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    0.8792   -4.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1625   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4667   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1875   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -2.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.7167   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 18  1  0     0  0
  5  7  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8 24  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17  1  1  0     0  0
 18 19  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 11  1  0     0  0
 22 10  2  0     0  0
 23  2  1  0     0  0
 24 23  2  0     0  0
 25 15  2  0     0  0
 26  9  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 10  1  0     0  0
 31 11  2  0     0  0
 32 22  1  0     0  0
 33 21  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 37 35  1  0     0  0
  8  9  2  0     0  0
 37 32  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.46852108295774

><pIC50 value against TTDR01224>
6.75696195131371

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    3.9917   -2.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8542   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -8.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -8.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -6.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -7.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -9.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2750   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20  3  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280714532D 1   1.00000     0.00000     0

 46 47  0     0  0            999 V2000
   11.4417   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3583   -1.9625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3667   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2292   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  8  2  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6 25  1  0     0  0
  7  4  2  0     0  0
  8 19  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15 30  1  0     0  0
 16 29  1  0     0  0
 17  1  1  0     0  0
 18  2  1  0     0  0
 19 13  1  0     0  0
 20  7  1  0     0  0
 21 26  1  0     0  0
 22 40  1  0     0  0
 23  6  2  0     0  0
 24  5  2  0     0  0
 25 22  1  0     0  0
 26  5  1  0     0  0
 27 16  2  0     0  0
 28 15  2  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 16  1  0     0  0
 32 15  1  0     0  0
 33  4  1  0     0  0
 34 36  2  0     0  0
 35 33  2  0     0  0
 36 42  1  0     0  0
 37 45  1  0     0  0
 38 44  1  0     0  0
 39 21  1  0     0  0
 40 43  1  0     0  0
 41 35  1  0     0  0
 42 19  2  0     0  0
 43 37  1  0     0  0
 44 39  1  0     0  0
 45 46  1  0     0  0
 46 38  1  0     0  0
 41 20  2  0     0  0
  3 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.83863199776503

><pIC50 value against TTDR01224>
5.21112488422458

$$$$

          11280715542D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.4400  -20.2153    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4389  -21.0426    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1537  -21.4555    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8700  -21.0421    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8672  -20.2117    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1519  -19.8026    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5801  -19.7965    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2914  -19.3779    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9969  -20.5085    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1630  -19.0848    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0092  -19.7844    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0172  -20.6108    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7213  -19.3674    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5852  -21.4535    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1664  -20.8653    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1664  -22.1653    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3169  -21.8346    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7242  -21.4545    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7256  -19.8030    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4382  -19.7754    0.0000 N   0  0  0  0  0  0           0  0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.03621217265444

><pIC50 value against TTDR01224>
5.11350927482752

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    2.8167   -5.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3292   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1167   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -4.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0792   -4.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1167   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.3250    0.0000 I   0  0  0  0  0  0           0  0  0
    6.9625   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6375   -3.9375    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  5  1  0     0  0
  5  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 24  1  0     0  0
 11 25  1  0     0  0
 12 23  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 28  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 10  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.9100948885606

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    7.6292   -4.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9667   -2.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6750   -3.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9542   -3.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4375   -3.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2000   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6667   -4.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2000   -4.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7375   -1.7125    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6625   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -5.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -0.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.9875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.9625   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -4.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6667   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.9000    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9500   -3.9000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6625   -5.2125    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  1     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 17 18  2  0     0  0
 15  4  1  0     0  0
  5  6  1  0     0  0
 13  7  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.04095860767891

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.1375   -2.0375    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1458   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -6.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -5.7542    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  2  0     0  0
  6  1  2  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17 18  1  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.21467016498923

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

  SciTegic01161211232D

 13 13  0  0  0  0            999 V2000
    7.6008   -2.9213    0.0000 C   0  0
    7.6016   -3.7482    0.0000 C   0  0
    8.3169   -4.1591    0.0000 C   0  0
    9.0319   -3.7444    0.0000 C   0  0
    9.0271   -2.9144    0.0000 C   0  0
    8.3112   -2.5072    0.0000 C   0  0
    8.3069   -1.6822    0.0000 S   0  0
    9.0191   -1.2659    0.0000 N   0  0
    7.5042   -1.8917    0.0000 O   0  0
    8.0875   -0.8792    0.0000 O   0  0
    8.3186   -4.9841    0.0000 C   0  0
    7.6054   -5.3990    0.0000 O   0  0
    9.0343   -5.3961    0.0000 O   0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  6  1  1  0
 11 12  1  0
 11 13  2  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.86966623150499

$$$$

  Mrv0541 04051115152D          

 24 25  0  0  0  0            999 V2000
    1.2936    3.3747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    4.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    3.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    3.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -1.5753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -2.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 23  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

  SciTegic04151115542D

 28 29  0  0  0  0            999 V2000
   25.9459  -24.6485    0.0000 C   0  0
   25.1227  -24.6432    0.0000 C   0  0
   24.7083  -25.3524    0.0000 C   0  0
   25.1160  -26.0673    0.0000 C   0  0
   25.9423  -26.0686    0.0000 C   0  0
   26.3530  -25.3589    0.0000 C   0  0
   27.1780  -25.3606    0.0000 S   0  0
   27.5890  -26.0759    0.0000 N   0  0
   27.3875  -24.5583    0.0000 O   0  0
   28.0000  -25.3583    0.0000 O   0  0
   23.8838  -25.3453    0.0000 N   0  0
   23.1694  -24.9323    0.0000 C   0  0
   22.4546  -25.3442    0.0000 N   0  0
   23.1701  -24.1073    0.0000 O   0  0
   21.7405  -24.9311    0.0000 C   0  0
   21.7430  -24.1059    0.0000 C   0  0
   21.0297  -23.6929    0.0000 C   0  0
   20.3139  -24.1049    0.0000 C   0  0
   20.3159  -24.9341    0.0000 C   0  0
   21.0298  -25.3434    0.0000 C   0  0
   19.5993  -23.6927    0.0000 C   0  0
   18.8850  -24.1056    0.0000 C   0  0
   18.8854  -24.9306    0.0000 C   0  0
   18.1712  -25.3435    0.0000 C   0  0
   17.4565  -24.9314    0.0000 C   0  0
   17.4561  -24.1064    0.0000 C   0  0
   16.7414  -23.6942    0.0000 C   0  0
   16.0271  -24.1071    0.0000 C   0  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00306>
5.01772876696043

><pIC50 value against TTDR01224>
6.27083521030723

$$$$

          11280715232D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    4.7125   -2.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -7.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -8.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -8.7417    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  2  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11 12  1  0     0  0
 12 14  2  0     0  0
 13 16  1  0     0  0
 14 10  1  0     0  0
 15  9  2  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 12 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.01547268665621

$$$$

          11280715332D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
    1.8292    0.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5917    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2250    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042   -0.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0042    0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    0.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -1.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7000   -1.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8542   -0.6375    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9750    0.2208    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7708    0.8833    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7708   -0.4417    0.0000 F   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.80134291304558

><pIC50 value against TTDR01224>
5.45099673797421

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    6.3542   -6.0750    0.0000 N   0  3  0  0  0  0           0  0  0
    4.9167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3625   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0667   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9125   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    4.0917   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7750   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -6.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  9  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21  2  1  0     0  0
 22  7  2  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
  8  6  2  0     0  0
M  CHG  2   1   1  13  -1
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

          11280715442D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.3500    3.3958    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3625   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3375   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500    4.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
 20 13  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 20 18  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95078197732982

><pIC50 value against TTDR01224>
6.93554201077308

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.5417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3542   -3.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9250   -3.4500    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2167   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -3.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2500   -0.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3292    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14 10  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  9  1  0     0  0
 18  3  1  0     0  0
 19  9  2  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 10  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 20  1  0     0  0
  8  5  2  0     0  0
 11 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.76955107862173

$$$$

          11280715192D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    5.1750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5000   -5.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4417   -4.4250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1125   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3625   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -3.7250    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  7  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  8  5  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

          11280714582D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    4.0542    0.0083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8792    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -5.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13  5  2  0     0  0
 14 10  2  0     0  0
 15  4  2  0     0  0
 16  4  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
  6 19  1  1     0  0
 20 19  1  0     0  0
 21 10  1  0     0  0
 22  5  1  0     0  0
 18  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
6.37161106994969

$$$$

          11280714532D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    1.3917   -0.3875    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.9125   -0.3667    0.0000 N   0  3  0  0  0  0           0  0  0
    0.5667   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3208    0.3500    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.3333   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.0917    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 13  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  9  1  0     0  0
 12  4  2  0     0  0
M  CHG  2   2   1   7  -1
M  END

><pIC50 value against TTDS00306>
6.83564714421556

><pIC50 value against TTDR01224>
6.83564714421556

$$$$

          03140815512D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   12.4779    1.0081    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2613    0.2123    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9512   -0.2397    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5943    0.2768    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3018    1.0479    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4899   -0.0803    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3042   -0.1333    0.0000 S   0  0  0  0  0  0           0  0  0
   10.7708    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7695    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0570   -0.0803    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3419    0.3310    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6281   -0.0826    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9130    0.3287    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9107    1.1543    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1964    1.5656    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4816    1.1519    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4856    0.3226    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2005   -0.0849    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6294   -0.9076    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    1.5606    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0493    1.1460    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7601    2.3856    0.0000 O   0  5  0  0  0  0           0  0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 12 19  1  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
 16 20  1  0     0  0
M  CHG  2  20   1  22  -1
M  END

><pIC50 value against TTDS00306>
5.45099673797421

><pIC50 value against TTDR01224>
5.06449273417529

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    2.1917   -7.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7667   -5.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4042   -5.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6792   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4500   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -7.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -6.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10 22  1  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 14  1  0     0  0
 16  5  2  0     0  0
 17  6  1  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20  4  2  0     0  0
 21  4  1  0     0  0
 22 29  1  0     0  0
 23  9  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 17  1  0     0  0
 28 16  1  0     0  0
 29 32  1  0     0  0
 30  5  1  0     0  0
 31  6  2  0     0  0
 32 26  1  0     0  0
 33 16  1  0     0  0
 34 17  2  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 35  2  0     0  0
 38 36  1  0     0  0
 25 26  2  0     0  0
 38 33  2  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0268721464003

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

  CDK    9/16/09,10:8

 38 42  0  0  0  0  0  0  0  0999 V2000
    2.3708   -5.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -4.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -4.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -5.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -5.0111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -5.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -5.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -4.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -4.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -5.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -5.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -6.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -6.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -7.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -7.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -6.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -4.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -3.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -4.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -5.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -3.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -8.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.48148606012211

><pIC50 value against TTDR01224>
5.56863623584101

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    7.6417   -6.1250    0.0000 N   0  3  0  0  0  0           0  0  0
    5.5500   -2.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3625   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3417   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    6.3625   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -7.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -4.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9417   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 34 36  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

          11280715112D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.7417   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3167   -1.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5250   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9250   -0.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.2917    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  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  4  1  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
  7  2  1  0     0  0
 21 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          11280715312D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.6542    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 16 18  2  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    2.7750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.7125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1000   -3.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4417   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7125   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6500   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7458   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -4.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1333   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.5792    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
  6  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.33724216831843

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
   -2.0846  -16.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3012  -17.3002    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6113  -17.7522    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9682  -17.2357    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2607  -16.4646    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8124  -15.7754    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0123  -15.8233    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4643  -15.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0927  -14.3964    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7354  -14.3524    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1837  -15.0424    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5439  -13.7057    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9500  -12.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2487  -14.1346    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1610  -13.2770    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0726  -17.5928    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.7086  -17.0676    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4773  -17.3570    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.6139  -18.1710    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9754  -18.6949    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.2002  -18.4048    0.0000 C   0  0  1  0  0  0           0  0  0
   -5.1144  -16.8328    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3855  -18.4567    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1130  -19.5063    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5615  -18.9232    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9789  -16.0190    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8869  -17.1225    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2065  -15.7294    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 12 14  2  0     0  0
  2  3  1  0     0  0
 12 15  2  0     0  0
  7  8  1  0     0  0
 16  2  1  1     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 18 22  1  1     0  0
 11  6  1  0     0  0
 19 23  1  6     0  0
  5  6  1  0     0  0
 20 24  1  1     0  0
  1  2  1  0     0  0
 21 25  1  6     0  0
  9 12  1  0     0  0
 22 26  1  0     0  0
 22 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.2518119729938

$$$$

          11280715462D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.9542   -4.1958    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -8.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -7.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7792   -7.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -8.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -8.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6750   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -9.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5250   -9.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9417   -9.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -9.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 17 19  1  0     0  0
  5  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
6.62893213772826

$$$$

  Mrv0541 04051115152D          

 12 12  0  0  0  0            999 V2000
    0.4667   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    2.6095    0.0000 O   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
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  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 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.0087739243075

><pIC50 value against TTDR01224>
5.97061622231479

$$$$

          11280715452D 1   1.00000     0.00000     0

 19 19  0     1  0            999 V2000
   -1.0208    2.8958    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1250   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    2.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0125    2.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1250   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3042   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0208    3.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9125    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9125    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  4  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
 10 19  1  6     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280715312D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.0792    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1500   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -3.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0792    0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5667   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6 10  1  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13 20  1  0     0  0
 14  6  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 26  1  0     0  0
 18  2  1  0     0  0
 19  1  1  0     0  0
 20 10  2  0     0  0
 21  3  2  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 11  2  0     0  0
 25 11  1  0     0  0
 26 29  1  0     0  0
 27  9  1  0     0  0
 28 24  1  0     0  0
 29 25  2  0     0  0
 30 22  1  0     0  0
 31 30  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 33  2  0     0  0
 28 26  2  0     0  0
 14 13  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

  SciTegic01161211242D

 15 15  0  0  0  0            999 V2000
   -2.0880  -24.9157    0.0000 C   0  0  2  0  0  0
   -2.8038  -24.4963    0.0000 O   0  0
   -3.5159  -24.9054    0.0000 C   0  0  1  0  0  0
   -3.5200  -25.7305    0.0000 C   0  0  2  0  0  0
   -2.8057  -26.1449    0.0000 C   0  0  1  0  0  0
   -2.0874  -25.7342    0.0000 C   0  0  1  0  0  0
   -1.3738  -26.1478    0.0000 O   0  0
   -4.2357  -26.1404    0.0000 O   0  0
   -2.8083  -26.9697    0.0000 O   0  0
   -4.2287  -24.4904    0.0000 C   0  0
   -4.2258  -23.6656    0.0000 O   0  0
   -1.3726  -24.5053    0.0000 S   0  0
   -0.6593  -24.9197    0.0000 N   0  0
   -0.9665  -23.7861    0.0000 O   0  0
   -1.7913  -23.7861    0.0000 O   0  0
  4  8  1  6
  1  6  1  0
  5  9  1  1
  2  3  1  0
  3 10  1  1
  3  4  1  0
 10 11  1  0
  4  5  1  0
  1 12  1  1
  5  6  1  0
 12 13  1  0
  1  2  1  0
 12 14  2  0
  6  7  1  6
 12 15  2  0
M  END

><pIC50 value against TTDS00306>
5.30891850787703

><pIC50 value against TTDR01224>
5.4089353929735

$$$$

  SciTegic02211115552D

 48 52  0  0  0  0            999 V2000
    5.8027  -10.9791    0.0000 C   0  0
    5.8016  -11.8065    0.0000 C   0  0
    6.5164  -12.2194    0.0000 C   0  0
    7.2328  -11.8060    0.0000 C   0  0
    7.2300  -10.9755    0.0000 C   0  0
    6.5146  -10.5664    0.0000 C   0  0
    7.9480  -12.2174    0.0000 N   0  0
    6.5079   -9.7371    0.0000 N   0  0
    7.1740   -9.2502    0.0000 N   0  0
    6.9166   -8.4664    0.0000 C   0  0
    6.0917   -8.4688    0.0000 C   0  0
    5.8390   -9.2542    0.0000 C   0  0
    5.0592   -9.5118    0.0000 C   0  0
    4.4445   -8.9599    0.0000 C   0  0
    3.6613   -9.2166    0.0000 C   0  0
    3.4915  -10.0249    0.0000 C   0  0
    4.1112  -10.5759    0.0000 C   0  0
    4.8921  -10.3163    0.0000 C   0  0
    5.6048   -7.8028    0.0000 C   0  0
    5.9381   -7.0482    0.0000 O   0  0
    4.7845   -7.8915    0.0000 O   0  0
    4.2976   -7.2255    0.0000 C   0  0
    3.4774   -7.3142    0.0000 C   0  0
    7.3996   -7.7975    0.0000 C   0  0
    8.2203   -7.8812    0.0000 N   0  0
    8.7032   -7.2124    0.0000 C   0  0
    9.5279   -7.2043    0.0000 N   0  0
    9.7805   -6.4188    0.0000 N   0  0
    9.1116   -5.9359    0.0000 C   0  0
    8.4456   -6.4228    0.0000 S   0  0
    7.0617   -7.0448    0.0000 O   0  0
    9.1091   -5.1109    0.0000 S   0  0
    9.8224   -4.6963    0.0000 N   0  0
    8.3083   -5.3208    0.0000 O   0  0
    8.6917   -4.3917    0.0000 O   0  0
    8.6618  -11.8038    0.0000 N   0  0
    9.3769  -12.2152    0.0000 C   0  0
   10.0907  -11.8015    0.0000 C   0  0
    9.3782  -13.0402    0.0000 C   0  0
    8.6644  -13.4538    0.0000 O   0  0
   10.0933  -13.4515    0.0000 C   0  0
   10.8058  -12.2129    0.0000 C   0  0
   10.0894  -10.9765    0.0000 O   0  0
   10.8027  -13.0386    0.0000 C   0  0
   11.5170  -13.4499    0.0000 C   0  0
   12.2318  -13.0362    0.0000 C   0  0
   12.2278  -12.2069    0.0000 C   0  0
   11.5130  -11.7994    0.0000 C   0  0
 22 23  1  0
 10 11  1  0
 10 24  1  0
 12  8  1  0
 24 25  1  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
  7 36  1  0
 17 18  2  0
 36 37  2  0
 18 13  1  0
 37 38  1  0
 12 13  1  0
 37 39  1  0
  9 10  2  0
 39 40  2  0
 11 19  1  0
 39 41  1  0
  4  5  1  0
 38 42  1  0
 19 20  2  0
 38 43  2  0
  2  3  1  0
 42 44  2  0
 19 21  1  0
 44 45  1  0
  5  6  2  0
 45 46  2  0
 21 22  1  0
 46 47  1  0
  8  9  1  0
 47 48  2  0
 48 42  1  0
M  END

><pIC50 value against TTDS00306>
6.72124639904717

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.4000   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1417   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -3.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.7875    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
    1.6292   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -8.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -8.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -7.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -7.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 21  1  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16 22  1  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 13  1  0     0  0
 20 24  1  0     0  0
 21 16  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
  5  6  1  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.33724216831843

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   12.8648    1.7828    0.0000 C   0  0  1  0  0  0
   12.8648    0.9533    0.0000 C   0  0
   13.5793    0.5408    0.0000 C   0  0  1  0  0  0
   13.5793    2.1999    0.0000 S   0  0
   14.2982    1.7828    0.0000 C   0  0
   14.2982    0.9522    0.0000 C   0  0
   15.0881    0.6955    0.0000 C   0  0
   15.5765    1.3675    0.0000 C   0  0
   15.0882    2.0394    0.0000 S   0  0
   13.5776   -0.2841    0.0000 N   0  0
   12.1494    2.1936    0.0000 C   0  0
   16.4014    1.3675    0.0000 S   0  0
   16.8139    0.6530    0.0000 N   0  0
   17.1088    1.7874    0.0000 O   0  0
   15.9814    2.0853    0.0000 O   0  0
   13.1581    2.9149    0.0000 O   0  0
   13.9831    2.9149    0.0000 O   0  0
   14.2913   -0.6980    0.0000 C   0  0
   14.2897   -1.5230    0.0000 C   0  0
   12.8625   -0.6953    0.0000 C   0  0
   12.8609   -1.5202    0.0000 C   0  0
   12.1488   -0.2815    0.0000 O   0  0
   12.1455   -1.9275    0.0000 C   0  0
   12.1436   -2.7517    0.0000 C   0  0
   12.8578   -3.1664    0.0000 C   0  0
   13.5754   -2.7509    0.0000 C   0  0
   13.5738   -1.9280    0.0000 C   0  0
   12.8574   -3.9914    0.0000 C   0  0
   12.1426   -4.4034    0.0000 O   0  0
   12.1422   -5.2284    0.0000 N   0  3
   12.8560   -5.6451    0.0000 O   0  0
   11.4270   -5.6443    0.0000 O   0  5
  3  6  1  0
  4 16  2  0
  6  7  1  0
  4 17  2  0
  7  8  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 10 20  1  0
  5  4  1  0
 20 21  1  0
  3 10  1  1
 20 22  2  0
  5  6  2  0
 21 23  2  0
  1 11  1  6
 23 24  1  0
 24 25  2  0
  8 12  1  0
 25 26  1  0
  1  2  1  0
 26 27  2  0
 27 21  1  0
 12 13  1  0
 25 28  1  0
  1  4  1  0
 28 29  1  0
 12 14  2  0
 29 30  1  0
  2  3  1  0
 12 15  2  0
 30 31  2  0
 30 32  1  0
M  CHG  2  30   1  32  -1
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
6.32790214206428

$$$$

          11280714582D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
    5.9125    0.7708    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6292   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3500   -2.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125    1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3500   -1.7250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 13 19  1  1     0  0
 20 13  1  0     0  0
  9 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.93930215964639

><pIC50 value against TTDR01224>
6.32330639037513

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.0125   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -4.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3917   -5.3250    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8167   -4.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9625   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -4.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6917   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3250   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.1042    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23  8  1  0     0  0
 24 26  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
  8  2  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280715552D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    8.3469   -0.2842    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0914   -0.6464    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6645   -0.0532    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2801    0.6774    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4607    0.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6946    1.3902    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5197    1.3855    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9383    2.0983    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7633    2.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5278    2.8115    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1655    1.3732    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9897    1.3682    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4058    2.0836    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9943    2.7971    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1713    2.7986    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6186   -0.6752    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6311   -1.5226    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3475   -1.9289    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9146   -1.9289    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9146   -2.7540    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2023   -1.5226    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4858   -1.9289    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2023   -0.6975    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9146   -0.2788    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2308    2.0812    0.0000 S   0  0  3  0  0  0           0  0  0
   15.0544    2.0814    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2296    1.2562    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2334    2.9063    0.0000 O   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
  1  2  1  0     0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  1     0  0
 17 19  1  0     0  0
 19 20  1  6     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.89279003035213

><pIC50 value against TTDR01224>
5.56863623584101

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -1.6583   -1.6167    0.0000 B   0  0  0  0  0  0           0  0  0
    5.4917   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3958   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958   -0.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9708   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.1167    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.2333   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -1.6042    0.0000 C   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  4  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8 19  2  0     0  0
  9  7  2  0     0  0
 10 13  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 23  1  0     0  0
 17  7  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 26  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  5  1  0     0  0
 30  6  1  0     0  0
  5  6  1  0     0  0
 25 23  2  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
7.14266750356873

$$$$

          11280715122D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0625   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -2.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5333   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6375   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3875   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5000   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.2167    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  9  2  0     0  0
  6  4  1  0     0  0
  7 18  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  7  2  0     0  0
 17 11  2  0     0  0
 18 23  1  0     0  0
 19  8  1  0     0  0
 20 12  2  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 24  1  0     0  0
 24 29  1  0     0  0
 25 20  1  0     0  0
 26  9  1  0     0  0
 27 28  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
  8  6  2  0     0  0
 22 20  1  0     0  0
 10 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

  SciTegic01161211252D

 38 39  0  0  0  0            999 V2000
   -0.0973  -17.7459    0.0000 C   0  0
   -0.0984  -16.9185    0.0000 C   0  0
    0.6164  -16.5056    0.0000 C   0  0
    1.3328  -16.9190    0.0000 C   0  0
    1.3300  -17.7495    0.0000 C   0  0
    0.6146  -18.1586    0.0000 C   0  0
   -0.8118  -18.1582    0.0000 C   0  0
    2.0480  -16.5076    0.0000 S   0  0
    2.7618  -16.9212    0.0000 N   0  0
    1.6292  -15.7958    0.0000 O   0  0
    2.4542  -15.7958    0.0000 O   0  0
   -1.5262  -17.7455    0.0000 C   0  0
   -2.2408  -18.1579    0.0000 N   0  0
   -2.9533  -17.7421    0.0000 S   0  0
   -3.6676  -18.1548    0.0000 C   0  0  2  0  0  0
   -4.3836  -17.7353    0.0000 O   0  0
   -5.0959  -18.1445    0.0000 C   0  0  1  0  0  0
   -5.0999  -18.9698    0.0000 C   0  0  1  0  0  0
   -4.3855  -19.3844    0.0000 C   0  0  1  0  0  0
   -3.6671  -18.9735    0.0000 C   0  0  1  0  0  0
   -2.9533  -19.3873    0.0000 O   0  0
   -5.8159  -19.3798    0.0000 O   0  0
   -4.3881  -20.2094    0.0000 O   0  0
   -5.8089  -17.7295    0.0000 C   0  0
   -6.5295  -18.9648    0.0000 C   0  0
   -7.2469  -19.3747    0.0000 C   0  0
   -6.5324  -18.1398    0.0000 O   0  0
   -5.1039  -20.6196    0.0000 C   0  0
   -5.1065  -21.4446    0.0000 C   0  0
   -5.8171  -20.2048    0.0000 O   0  0
   -2.9547  -20.2123    0.0000 C   0  0
   -2.2410  -20.6260    0.0000 C   0  0
   -3.6699  -20.6235    0.0000 O   0  0
   -5.8060  -16.9045    0.0000 O   0  0
   -6.6375  -17.7250    0.0000 O   0  0
   -5.0900  -16.4945    0.0000 C   0  0
   -2.5458  -17.0250    0.0000 O   0  0
   -3.3708  -17.0250    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 22 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  1  2  2  0
 23 28  1  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 21 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 31 33  2  0
  4  8  1  0
 24 34  1  0
 24 35  2  0
  8  9  1  0
 34 36  1  0
  4  5  1  0
 14 37  2  0
 15 20  1  0
 14 38  2  0
M  END

><pIC50 value against TTDS00306>
7.20273245916928

><pIC50 value against TTDR01224>
5.49349496759513

$$$$

  CDK    5/12/10,14:52

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.3569  -17.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740  -18.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992  -18.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0164  -19.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070  -17.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8415  -19.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2268  -20.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507  -20.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947  -18.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2721  -18.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3123  -19.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9523  -20.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1225  -19.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9370  -18.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683  -17.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519  -16.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258  -16.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182  -17.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370  -17.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893  -20.7902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  1 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.21467016498923

><pIC50 value against TTDR01224>
7.17392519729917

$$$$

  SciTegic12111209592D

 22 23  0  0  0  0            999 V2000
   -3.5875    0.2000    0.0000 C   0  0
   -3.5875    0.9583    0.0000 C   0  0
   -2.9375   -0.1750    0.0000 C   0  0
   -2.9375    1.3375    0.0000 C   0  0
   -2.2833    0.2000    0.0000 C   0  0
   -0.3083   -0.1667    0.0000 N   0  0
    3.6250   -0.9167    0.0000 C   0  0
    2.3167   -0.1542    0.0000 C   0  0
   -4.2500   -0.1792    0.0000 O   0  0
   -2.2833    0.9583    0.0000 C   0  0
   -4.2500    1.3458    0.0000 O   0  0
    1.6625    0.2208    0.0000 C   0  0
    2.9750   -1.2917    0.0000 C   0  0
    3.6250   -0.1542    0.0000 C   0  0
    2.3167   -0.9167    0.0000 C   0  0
    2.9750    0.2208    0.0000 C   0  0
   -0.9708    0.2083    0.0000 C   0  0
    1.0042   -0.1542    0.0000 C   0  0
    4.2875   -1.2917    0.0000 O   0  0
    0.3500    0.2208    0.0000 C   0  0
   -1.6208   -0.1750    0.0000 C   0  0
    0.3417    0.9833    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6 17  1  0
  7 14  1  0
  8 12  1  0
  9  1  1  0
 10  5  1  0
 11  2  1  0
 12 18  1  0
 13 15  1  0
 14 16  2  0
 15  8  2  0
 16  8  1  0
 17 21  1  0
 18 20  1  0
 19  7  1  0
 20  6  1  0
 21  5  1  0
 22 20  1  0
  4 10  2  0
 13  7  2  0
M  END

><pIC50 value against TTDS00306>
6.31875876262441

><pIC50 value against TTDR01224>
5.71669877129645

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    4.1917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.0708    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8542   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500    0.0458    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  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 16  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

          11280715312D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 12  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18  3  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 13  2  0     0  0
 19 17  2  0     0  0
  6 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  SciTegic12131016252D

 23 24  0  0  0  0            999 V2000
   -0.1907   -6.8779    0.0000 C   0  0
   -0.1907   -7.7029    0.0000 N   0  0
    0.5219   -8.1134    0.0000 C   0  0
    1.2345   -7.7029    0.0000 C   0  0
    1.2345   -6.8779    0.0000 C   0  0
    0.5219   -6.4633    0.0000 C   0  0
    1.9507   -6.4696    0.0000 O   0  0
    1.9489   -8.1186    0.0000 S   0  0
    2.6646   -7.7049    0.0000 N   0  0
    1.5298   -8.8306    0.0000 O   0  0
    2.3549   -8.8306    0.0000 O   0  0
   -0.9051   -8.1186    0.0000 C   0  0
   -1.6167   -7.7049    0.0000 C   0  0
   -1.6179   -6.8800    0.0000 O   0  0
   -2.3311   -8.1205    0.0000 C   0  0
   -3.0462   -7.7102    0.0000 C   0  0
   -3.7602   -8.1251    0.0000 C   0  0
   -3.7594   -8.9511    0.0000 C   0  0
   -3.0388   -9.3603    0.0000 C   0  0
   -2.3278   -8.9472    0.0000 C   0  0
   -4.4733   -9.3635    0.0000 N   0  3
   -4.4735  -10.1930    0.0000 O   0  0
   -5.1919   -8.9596    0.0000 O   0  5
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
  3  4  2  0
  8 11  2  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR01224>
5.96257350205938

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -1.6787   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -0.0601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -0.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8 17  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  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
  7 19  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.14266750356873

><pIC50 value against TTDR01224>
8.1249387366083

$$$$

  SciTegic01161211242D

 26 26  0  0  0  0            999 V2000
    2.5988   -1.5004    0.0000 S   0  0
   -6.4990    0.7409    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    3.6384   -0.9011    0.0000 O   0  0
    2.5984   -2.7004    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
   -6.4969   -0.4591    0.0000 S   0  0
    3.6377   -2.1009    0.0000 N   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -5.2003    1.4932    0.0000 N   0  0
  -15.5984    2.9796    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.4003    1.4841    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    6.3990    0.3642    0.0000 Cl  0  0
   -3.8990    0.7455    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -14.2993    0.7296    0.0000 C   0  0
  -13.0004    2.9796    0.0000 C   0  0
  -14.2994    3.7296    0.0000 C   0  0
  -15.5984    1.4796    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
  1  3  1  0
  1  4  2  0
  1  5  2  0
  2  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  2  0
  3 12  2  0
  3 13  1  0
  9 14  1  0
 14 15  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
 17 18  1  0
 10 20  1  0
  6 21  1  0
 15 21  1  0
  6 22  1  0
  6 23  1  0
 11 24  1  0
 23 24  1  0
 11 25  1  0
 22 25  1  0
 18 26  1  0
 20 26  1  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280715452D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.3208    3.0333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3333   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1000   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.7250    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
    0.5042    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208    3.8583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7917   -3.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 19 18  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.86646109162978

$$$$

  CDK    9/16/09,9:49

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.5898  -23.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836  -24.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030  -25.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327  -25.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369  -24.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107  -23.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618  -24.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567  -25.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9369  -25.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229  -24.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341  -23.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586  -24.6658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291  -24.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615  -25.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604  -23.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782  -23.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3379  -24.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9966  -23.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967  -22.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1326  -22.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4771  -22.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552  -22.1995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557  -23.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.97061622231479

><pIC50 value against TTDR01224>
5.18708664335715

$$$$

          11280715072D 1   1.00000     0.00000     0

 42 44  0     0  0            999 V2000
    7.4375    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1917    1.5583    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2667    0.4125    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    6.0417   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7250    1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1167    1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6000    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7750    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -4.4000    0.0000 O   0  5  0  0  0  0           0  0  0
    6.4875   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042    1.9708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -0.4792    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  1  1  0     0  0
  5  4  1  0     0  0
  6 17  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 30  2  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  3  1  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29 14  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 36  1  0     0  0
 39 37  1  0     0  0
 40 35  1  0     0  0
 41 34  2  0     0  0
 42 41  1  0     0  0
  5 10  2  0     0  0
 31 17  1  0     0  0
 16 13  2  0     0  0
 40 42  2  0     0  0
M  CHG  2   6   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.46218090492673

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
   18.4986  -14.9916    0.0000 C   0  0
   18.4974  -15.8190    0.0000 C   0  0
   19.2122  -16.2319    0.0000 C   0  0
   19.2104  -14.5789    0.0000 C   0  0
   19.9258  -14.9880    0.0000 C   0  0
   19.9261  -15.8190    0.0000 C   0  0
   20.7165  -16.0756    0.0000 N   0  0
   21.2049  -15.4031    0.0000 C   0  0
   20.7156  -14.7317    0.0000 C   0  0
   21.1259  -14.0177    0.0000 C   0  0
   21.9520  -14.0170    0.0000 C   0  0
   22.3628  -13.3024    0.0000 C   0  0
   21.9485  -12.5880    0.0000 C   0  0
   21.1193  -12.5926    0.0000 C   0  0
   20.7123  -13.3078    0.0000 C   0  0
   22.0299  -15.4024    0.0000 C   0  0
   22.4429  -16.1166    0.0000 N   0  0
   22.4418  -14.6876    0.0000 O   0  0
   23.2679  -16.1159    0.0000 N   0  3
   17.7840  -14.5793    0.0000 S   0  0
   17.0696  -14.9920    0.0000 N   0  0
   17.1958  -13.9917    0.0000 O   0  0
   18.3667  -13.9917    0.0000 O   0  0
   23.6764  -16.8301    0.0000 C   0  0
   24.5006  -16.8297    0.0000 C   0  0
   24.9133  -16.1144    0.0000 C   0  0
   24.4958  -15.3979    0.0000 C   0  0
   23.6729  -15.4017    0.0000 C   0  0
   23.2625  -17.5438    0.0000 C   0  0
   23.2560  -14.6898    0.0000 C   0  0
   25.7383  -16.1126    0.0000 C   0  0
   20.7025  -11.8806    0.0000 C   0  0
   24.7517  -13.0329    0.0000 Cl  0  0
   24.1662  -12.4475    0.0000 O   0  0
   25.3329  -12.4475    0.0000 O   0  0
   24.1662  -13.6142    0.0000 O   0  0
   25.3329  -13.6142    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 14 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR01224>
8.82390874094432

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
   11.3917   -1.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4125   -1.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9792   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2667   -3.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4125   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6917   -3.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6917   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2667   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9792   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1917   -1.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   10.5792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5750   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2000   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -0.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -2.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    4.1542   -3.5375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.2667   -4.8167    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11 29  1  1     0  0
 12  1  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  8  1  0     0  0
 26 12  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
  7 31  1  6     0  0
 10 32  1  6     0  0
 33 21  1  0     0  0
 34 18  1  0     0  0
  2 35  1  1     0  0
 36 19  1  0     0  0
 37 36  1  0     0  0
  4 38  1  1     0  0
 37 39  1  6     0  0
 29 40  1  6     0  0
  3 41  1  6     0  0
  5 42  1  6     0  0
  8 43  1  1     0  0
 17 18  2  0     0  0
 15  5  1  0     0  0
  3  6  1  0     0  0
 14  8  1  0     0  0
 37 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.89279003035213

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    4.8167  -17.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000  -16.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0000  -15.8750    0.0000 N   0  3  0  0  0  0           0  0  0
    4.8167  -17.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1250  -16.6417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4292  -17.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875  -15.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000  -16.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292  -17.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792  -15.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667  -15.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500  -16.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667  -15.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875  -17.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792  -16.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708  -15.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875  -17.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625  -17.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750  -16.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0500  -15.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708  -16.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417  -18.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625  -17.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958  -14.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875  -17.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583  -17.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12 24  1  0     0  0
 13  7  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  5  2  0     0  0
 18  5  2  0     0  0
 19  5  2  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22  9  2  0     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 25 12  2  0     0  0
 26 21  2  0     0  0
 27 10  2  0     0  0
 28 27  1  0     0  0
 29  8  1  0     0  0
 30  9  1  0     0  0
 31 26  1  0     0  0
 10  7  1  0     0  0
 28 23  2  0     0  0
 22 26  1  0     0  0
M  CHG  2   3   1  16  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.9875   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4167   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6167   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -5.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0625   -5.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0625   -7.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8667   -7.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9250   -7.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4542   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 21  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 24  2  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
  6  7  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

          11280715552D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -0.1540  -14.6725    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6695  -14.6895    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0945  -13.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6948  -13.2606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1344  -13.2486    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5557  -13.9554    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1189  -12.5530    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5354  -11.8319    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8300  -12.9714    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4039  -12.1414    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8095  -17.5153    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0130  -17.5219    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2660  -18.3072    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4028  -18.7904    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0689  -18.3038    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4079  -19.6141    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1325  -20.0046    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1674  -20.8274    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8963  -21.2060    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5933  -20.7639    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5565  -19.9388    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8228  -19.5557    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2524  -19.4956    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3249  -21.1453    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9318  -22.0303    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4715  -21.2705    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5015  -16.8570    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1701  -16.1021    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5749  -15.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3999  -15.3745    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9841  -19.8767    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 17 16  1  1     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  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
 11 12  1  0     0  0
 21 23  1  6     0  0
  5  6  2  0     0  0
 20 24  1  6     0  0
  6  1  1  0     0  0
 19 25  1  1     0  0
  1  2  2  0     0  0
 18 26  1  6     0  0
  4  7  1  0     0  0
 12 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29  1  1  0     0  0
 14 15  1  0     0  0
 29 30  2  0     0  0
 15 11  2  0     0  0
 23 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.06550154875643

><pIC50 value against TTDR01224>
5.50863830616573

$$$$

          11290714372D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
    0.2984  -19.1158    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4557  -19.4513    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6253  -20.2586    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0686  -20.8725    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4433  -20.3542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8561  -21.0663    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7840  -19.5969    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1677  -19.0401    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5909  -19.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458  -18.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9654  -19.5992    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7195  -19.2636    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4313  -19.6737    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0448  -19.1226    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7116  -18.3675    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8888  -18.4523    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1243  -17.6513    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9507  -17.6545    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3615  -16.9384    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9504  -16.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1197  -16.2266    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7070  -16.9386    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3631  -15.5111    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0766  -15.9246    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6482  -15.0991    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3210  -21.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2335  -22.2700    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6816  -21.0649    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0955  -21.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2933  -18.0282    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5484  -17.2431    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0212  -23.0543    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5324  -23.6655    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3403  -23.4913    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5915  -22.7004    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0360  -22.0926    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9190  -21.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3329  -22.4862    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9212  -23.2027    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0915  -23.2015    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6814  -22.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9959  -16.6326    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2504  -15.8481    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0587  -15.6757    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6119  -16.2940    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3546  -17.0762    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7759  -14.7948    0.0000 N   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 20 23  1  0     0  0
 23 24  2  0     0  0
 23 25  2  0     0  0
  4 26  1  0     0  0
  2  1  1  1     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
  6 28  1  0     0  0
  3  4  1  6     0  0
 28 29  1  0     0  0
  3  5  1  0     0  0
 10 30  1  0     0  0
  5  6  1  6     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 27 32  2  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
  7  9  1  1     0  0
 33 34  2  0     0  0
  9 10  1  0     0  0
 34 35  1  0     0  0
  2  8  1  0     0  0
 35 36  2  0     0  0
 36 27  1  0     0  0
  1 11  1  0     0  0
 29 37  2  0     0  0
 11 12  1  0     0  0
 37 38  1  0     0  0
 12 13  1  0     0  0
 38 39  2  0     0  0
 13 14  2  0     0  0
 39 40  1  0     0  0
 14 15  1  0     0  0
 40 41  2  0     0  0
 41 29  1  0     0  0
 15 16  1  0     0  0
 31 42  2  0     0  0
 16 12  2  0     0  0
 42 43  1  0     0  0
 15 17  1  0     0  0
 43 44  2  0     0  0
 17 18  2  0     0  0
 44 45  1  0     0  0
 18 19  1  0     0  0
 45 46  2  0     0  0
 46 31  1  0     0  0
 19 20  2  0     0  0
 23 47  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  47
M  SBL   1  1  52
M  SMT   1 N
M  END

><pIC50 value against TTDS00306>
8.11918640771921

><pIC50 value against TTDR01224>
5.2839966563652

$$$$

  CDK    5/12/10,14:52

 20 21  0  0  0  0  0  0  0  0999 V2000
   17.5311  -24.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9484  -25.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7736  -25.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1908  -26.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1815  -24.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0160  -26.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4013  -27.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2253  -27.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6623  -26.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2693  -25.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4466  -25.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4871  -26.3642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1583  -27.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4223  -26.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9242  -25.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9427  -24.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5261  -23.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6999  -23.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2922  -24.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7111  -24.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  1 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.13076828026902

><pIC50 value against TTDR01224>
7.14874165128093

$$$$

          01220811382D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    5.0194   -2.0291    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0182   -2.8565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7331   -3.2694    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4495   -2.8560    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4466   -2.0255    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7313   -1.6164    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1596   -1.6103    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8756   -2.0201    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3034   -3.2684    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5833   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7122   -3.9850    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8964   -2.5508    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5372   -3.9893    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9460   -4.7059    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2960   -4.6974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4710   -4.6931    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0548   -5.4054    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0622   -3.9764    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2298   -5.4011    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7710   -4.7102    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1797   -5.4269    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0047   -5.4311    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4210   -4.7188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2459   -4.7231    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6622   -4.0108    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4871   -4.0151    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9034   -3.3028    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7283   -3.3071    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1446   -2.5948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7358   -1.8782    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1520   -1.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7432   -0.4492    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  5  7  1  0     0  0
 29 30  1  0     0  0
 11 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01322826573375

><pIC50 value against TTDR01224>
6.05060999335509

$$$$

  SciTegic01161211212D

 18 18  0  0  0  0            999 V2000
   -0.6973  -24.2416    0.0000 C   0  0
   -0.6984  -25.0690    0.0000 C   0  0
    0.0164  -25.4819    0.0000 C   0  0
    0.7328  -25.0685    0.0000 C   0  0
    0.7300  -24.2380    0.0000 C   0  0
    0.0146  -23.8289    0.0000 C   0  0
   -1.4132  -25.4809    0.0000 C   0  0
   -2.1274  -25.0679    0.0000 N   0  0
   -2.8422  -25.4798    0.0000 C   0  0
   -3.5563  -25.0667    0.0000 C   0  0  2  0  0  0
   -2.8428  -26.3048    0.0000 O   0  0
   -4.2711  -25.4787    0.0000 N   0  0
   -4.9852  -25.0656    0.0000 C   0  0
   -5.7000  -25.4775    0.0000 C   0  0
   -4.9846  -24.2406    0.0000 O   0  0
   -3.5557  -24.2417    0.0000 C   0  0
   -2.8409  -23.8298    0.0000 O   0  0
   -2.8402  -23.0048    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 13 15  2  0
  3  4  2  0
 10 16  1  6
  7  8  1  0
 16 17  1  0
 17 18  1  0
M  END

><pIC50 value against TTDS00306>
6.48017200622428

><pIC50 value against TTDR01224>
6.44129142946683

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    4.2542   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6125   -0.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9167   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6375   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2333   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2375   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9458   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.3917    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 23  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.04095860767891

><pIC50 value against TTDR01224>
6.04095860767891

$$$$

  SciTegic01161211252D

 39 41  0  0  0  0            999 V2000
   17.5465   -2.7300    0.0000 C   0  0
   17.5453   -1.9026    0.0000 C   0  0
   18.2601   -1.4897    0.0000 C   0  0
   18.9766   -1.9031    0.0000 C   0  0
   18.9737   -2.7336    0.0000 C   0  0
   18.2583   -3.1428    0.0000 C   0  0
   16.8319   -3.1423    0.0000 C   0  0
   19.6917   -1.4917    0.0000 S   0  0
   20.4055   -1.9053    0.0000 N   0  0
   19.2729   -0.7799    0.0000 O   0  0
   20.0979   -0.7799    0.0000 O   0  0
   16.1175   -2.7296    0.0000 C   0  0
   15.4030   -3.1420    0.0000 N   0  0
   14.6884   -2.7296    0.0000 S   0  0
   13.9740   -3.1423    0.0000 C   0  0  2  0  0  0
   13.2580   -2.7228    0.0000 O   0  0
   12.5458   -3.1320    0.0000 C   0  0  1  0  0  0
   12.5417   -3.9573    0.0000 C   0  0  2  0  0  0
   13.2561   -4.3719    0.0000 C   0  0  1  0  0  0
   13.9746   -3.9610    0.0000 C   0  0  1  0  0  0
   14.6884   -4.3748    0.0000 O   0  0
   11.8258   -4.3673    0.0000 O   0  0
   13.2535   -5.1969    0.0000 O   0  0
   11.8328   -2.7170    0.0000 C   0  0
   11.8357   -1.8920    0.0000 O   0  0
   11.1111   -3.9554    0.0000 C   0  0  2  0  0  0
   11.1181   -3.1256    0.0000 O   0  0
   10.4085   -2.7119    0.0000 C   0  0  1  0  0  0
    9.6909   -3.1196    0.0000 C   0  0  1  0  0  0
    9.6874   -3.9455    0.0000 C   0  0  1  0  0  0
   10.4015   -4.3638    0.0000 C   0  0  1  0  0  0
   10.3984   -5.1888    0.0000 O   0  0
    8.9787   -2.7031    0.0000 O   0  0
    8.9708   -4.3543    0.0000 O   0  0
   10.4131   -1.8869    0.0000 C   0  0
   11.1317   -1.4726    0.0000 O   0  0
   11.8208   -3.5375    0.0000 H   0  0
   15.0958   -2.0125    0.0000 O   0  0
   14.2708   -2.0125    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 26 22  1  0
 26 27  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  6
  3  4  2  0
 29 33  1  1
  4  8  1  0
 30 34  1  1
 28 35  1  1
  8  9  1  0
 35 36  1  0
  4  5  1  0
 26 37  1  6
 15 20  1  0
 14 38  2  0
 16 17  1  0
 14 39  2  0
M  END

><pIC50 value against TTDS00306>
8.33724216831843

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    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  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
  7  8  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
7.05551732784983

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.0792   -0.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2250   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2250   -5.8875    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 14  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13  2  1  0     0  0
 14 13  2  0     0  0
 15  7  2  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20 10  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    3.3792  -12.7042    0.0000 N   0  3  0  0  0  0           0  0  0
    1.8167   -8.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5500   -9.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1542  -13.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750  -11.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -12.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -9.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000  -13.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -11.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8125  -10.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.8375    0.0000 O   0  5  0  0  0  0           0  0  0
    0.9167   -8.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -8.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292  -12.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -7.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500  -13.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -9.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292  -11.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500  -10.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5917  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625  -14.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  7  9  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21  2  1  0     0  0
 22  7  2  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29 24  1  0     0  0
 20 24  1  0     0  0
  8  6  2  0     0  0
M  CHG  2   1   1  13  -1
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.16749108729376

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    2.7292   -3.8167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.8792   -5.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -7.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.3750    0.0000 O   0  5  0  0  0  0           0  0  0
    7.8792   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 22  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 27  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28  4  1  0     0  0
 29  5  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
  9  6  1  0     0  0
 34 36  2  0     0  0
 23  8  1  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
5.76955107862173

$$$$

  SciTegic01311317052D

 29 30  0  0  0  0            999 V2000
    1.9090   -5.2288    0.0000 C   0  0
    1.4857   -5.9426    0.0000 C   0  0
    1.4981   -4.5109    0.0000 C   0  0
    2.6186   -5.6397    0.0000 N   0  0
    4.7475    0.5229    0.0000 S   0  0
    0.6723   -4.5109    0.0000 C   0  0
    0.6723   -5.9384    0.0000 C   0  0
    0.2532   -5.2288    0.0000 C   0  0
    3.3282   -5.2330    0.0000 N   0  0
    3.3282   -4.4071    0.0000 C   0  0
    4.7475   -0.2988    0.0000 C   0  0
    3.9258    0.5229    0.0000 O   0  0
    5.5691    0.5229    0.0000 O   0  0
    2.6144   -3.9880    0.0000 S   0  0
    4.7475    1.3446    0.0000 N   0  0
    3.0252   -6.3493    0.0000 N   0  0
    1.8965   -6.6523    0.0000 F   0  0
    1.9214   -3.8096    0.0000 F   0  0
    0.2532   -3.7889    0.0000 F   0  0
    0.2532   -6.6481    0.0000 F   0  0
   -0.5727   -5.2288    0.0000 F   0  0
    4.0378   -3.9880    0.0000 N   0  0
    5.4654   -0.7096    0.0000 C   0  0
    4.0378   -0.7096    0.0000 C   0  0
    5.4654   -1.5355    0.0000 C   0  0
    4.0378   -1.5355    0.0000 C   0  0
    4.7475   -1.9463    0.0000 C   0  0
    4.0378   -3.1746    0.0000 C   0  0
    4.7475   -2.7680    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5 11  1  0
  6  3  2  0
  7  2  1  0
  8  6  1  0
  9  4  1  0
 10  9  1  0
 11 24  1  0
 12  5  2  0
 13  5  2  0
 14 10  2  0
 15  5  1  0
 16  4  1  0
 17  2  1  0
 18  3  1  0
 19  6  1  0
 20  7  1  0
 21  8  1  0
 22 10  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
 27 29  1  0
 28 22  1  0
 29 28  1  0
  7  8  2  0
 23 11  2  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.21467016498923

$$$$

          11280715452D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    0.8250   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.7333    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
    0.1042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.5708    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.5625    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 13  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12 20  2  0     0  0
 13 21  2  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 12  1  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22  4  2  0     0  0
 23  4  2  0     0  0
 24  8  1  0     0  0
 25 12  1  0     0  0
 26  9  1  0     0  0
 27  4  1  0     0  0
 28 33  1  0     0  0
 29 19  1  0     0  0
 30 14  2  0     0  0
 31 18  2  0     0  0
 32 35  1  0     0  0
 33 15  2  0     0  0
 34 14  1  0     0  0
 35 24  2  0     0  0
 36 32  1  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 29  2  0     0  0
  2  6  1  0     0  0
 16 32  2  0     0  0
 28 26  2  0     0  0
 10 18  1  0     0  0
 37 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

          11280715312D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  1  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 21  1  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.56863623584101

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    2.4417   -2.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    9.1917   -4.7625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9125   -3.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4375   -3.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1500   -4.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6750   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6875   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -2.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9125   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6625   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9417   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -1.6625    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.1375   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -6.0542    0.0000 H   0  0  0  0  0  0           0  0  0
    0.9125   -4.7292    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4292   -4.7417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14 29  1  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 33  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  8  2  0     0  0
 23  2  1  0     0  0
 24 19  1  0     0  0
 25 32  1  0     0  0
 26 19  2  0     0  0
 11 27  1  1     0  0
 28 25  2  0     0  0
 29 39  2  0     0  0
 30 38  1  0     0  0
 31 27  1  0     0  0
 32 15  1  0     0  0
 33 31  1  0     0  0
  1 34  1  1     0  0
 35 24  1  0     0  0
 36 35  1  0     0  0
  5 37  1  1     0  0
 38 36  2  0     0  0
 39 36  1  0     0  0
 27 40  1  6     0  0
  9 41  1  1     0  0
  3 42  1  6     0  0
  4 43  1  6     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  9  1  0     0  0
 25 20  1  0     0  0
 14 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.58502665202918

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

  SciTegic01161211233D

 27 29  0  0  0  0            999 V2000
    1.4958  -18.7141    0.0000 C   0  0
    1.4936  -19.5391    0.0000 C   0  0
    2.2084  -19.9535    0.0000 C   0  0
    2.9253  -19.5429    0.0000 C   0  0
    2.9275  -18.7179    0.0000 C   0  0
    2.2128  -18.3035    0.0000 C   0  0
   -0.6553  -22.4222    0.0000 C   0  0
   -0.6574  -23.2472    0.0000 C   0  0
    0.0532  -23.6616    0.0000 C   0  0
    0.0575  -22.0116    0.0000 C   0  0
    0.7723  -22.4260    0.0000 C   0  0
    0.7701  -23.2510    0.0000 C   0  0
    1.4807  -23.6653    0.0000 O   0  0
    2.1977  -23.2547    0.0000 C   0  0
    2.1999  -22.4297    0.0000 C   0  0
    1.4851  -22.0153    0.0000 C   0  0
    2.9125  -23.6691    0.0000 O   0  0
    1.4873  -21.1903    0.0000 C   0  0
    0.7767  -20.7760    0.0000 C   0  0
    0.0597  -21.1866    0.0000 O   0  0
   -1.3733  -23.6572    0.0000 O   0  0
   -2.0864  -23.2422    0.0000 C   0  0
    3.6429  -18.3070    0.0000 S   0  0
    4.3520  -17.8863    0.0000 N   0  0
    4.0589  -19.0195    0.0000 O   0  0
    3.2274  -17.5943    0.0000 O   0  0
    0.7788  -19.9510    0.0000 N   0  0
  1  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  2  3  2  0
  5 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
  5  6  1  0
 23 26  2  0
  6  1  2  0
 19 27  1  0
 27  2  1  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.13667713987954

$$$$

  SciTegic01161211252D

 14 14  0  0  0  0            999 V2000
   -0.6598  -19.4821    0.0000 C   0  0
   -0.6609  -20.3094    0.0000 N   0  0
    0.0539  -20.7222    0.0000 C   0  0
    0.7703  -20.3089    0.0000 C   0  0
    0.7675  -19.4785    0.0000 C   0  0
    0.0521  -19.0693    0.0000 C   0  0
    1.4803  -19.0633    0.0000 S   0  0
    1.4854  -20.7203    0.0000 S   0  0
    2.1992  -20.3066    0.0000 N   0  0
    1.0666  -21.4320    0.0000 O   0  0
    1.8916  -21.4320    0.0000 O   0  0
    1.4772  -18.2384    0.0000 C   0  0
    2.1901  -17.8232    0.0000 C   0  0
    2.9024  -17.4039    0.0000 C   0  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  3  0
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR01224>
5.07987667370928

$$$$

          11280714522D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
   11.0875   -2.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0875   -3.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6000   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7792   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -2.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -3.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7125   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9792   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9792   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0750   -0.7500    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1000   -1.6375    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.2292   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 33  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 31  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 37  1  0     0  0
 20 38  1  0     0  0
 21 40  1  0     0  0
 22  1  1  0     0  0
 23  2  1  0     0  0
 24 43  1  0     0  0
 25 32  1  0     0  0
 26  8  2  0     0  0
 27  7  2  0     0  0
 28 30  2  0     0  0
 29  4  1  0     0  0
 30 11  1  0     0  0
 31 29  2  0     0  0
 32  8  1  0     0  0
 33 24  1  0     0  0
 34 19  2  0     0  0
 35 21  2  0     0  0
 36 20  2  0     0  0
 37 24  1  0     0  0
 38 25  1  0     0  0
 39 49  1  0     0  0
 40 39  1  0     0  0
 41 14  1  0     0  0
 42 13  1  0     0  0
 43 48  1  0     0  0
 44 25  1  0     0  0
 45 20  1  0     0  0
 46 21  1  0     0  0
 47 19  1  0     0  0
 48 39  1  0     0  0
 49 44  1  0     0  0
 14 12  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.10237290870956

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    7.0625   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9375   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -1.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7042   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0667   -3.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3542   -2.6625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8292   -2.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5917   -3.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3667   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6042   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1417   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0667   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.5375    0.0000 H   0  0  0  0  0  0           0  0  0
    4.3417   -3.5417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0542   -4.8542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 31  1  1     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  2  2  0     0  0
 22  2  2  0     0  0
 23 27  1  0     0  0
 24  2  1  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 23  2  0     0  0
 30 12  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 23  1  0     0  0
  4 34  1  1     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 35  1  0     0  0
  6 38  1  1     0  0
 37 39  1  6     0  0
 31 40  1  6     0  0
  8 41  1  6     0  0
  7 42  1  6     0  0
 13 43  1  1     0  0
 10 12  1  0     0  0
 25 36  2  0     0  0
 16  7  1  0     0  0
  8  9  1  0     0  0
 26 13  1  0     0  0
 37 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280714462D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.5167   -4.1250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1958   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -6.6042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9083   -5.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2375   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5250   -5.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -5.3625    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  1  2  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 18  1  0     0  0
 13 10  2  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 13 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
6.20065945054642

$$$$

  Mrv0541 04051115152D          

 16 16  0  0  0  0            999 V2000
    1.1066   -0.9601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -0.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -1.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    1.5149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    2.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    1.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.6899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -0.9601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  2  0  0  0  0
 13 16  1  0  0  0  0
 12 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11  5  1  0  0  0  0
 12 15  1  0  0  0  0
  8  5  1  0  0  0  0
  7  5  2  0  0  0  0
  6  5  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.60205999132796

$$$$

  Mrv0541 04051115152D          

 21 23  0  0  0  0            999 V2000
    2.6568   -0.2351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  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 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
5.46218090492673

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.4667   -5.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2542   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -5.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7125   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -7.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -6.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -6.5750    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  3  1  0     0  0
  7  1  1  0     0  0
  8 15  2  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15 20  1  0     0  0
 16 19  2  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
  6  5  1  0     0  0
 16  8  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
5.98296666070122

$$$$

          11280714552D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    7.0167   -4.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3542   -1.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0542   -2.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3417   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -2.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5792   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1167   -1.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0542   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -4.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4750   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    3.3375   -3.2667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0500   -4.5792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7 24  1  1     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 19  1  0     0  0
 19 28  1  0     0  0
 20  1  1  0     0  0
 21 15  1  0     0  0
 22  8  1  0     0  0
 23 18  2  0     0  0
 24 27  1  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 29  1  0     0  0
 28 34  2  0     0  0
 29 18  1  0     0  0
  2 30  1  1     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
  3 33  1  1     0  0
 34 26  1  0     0  0
 35 25  2  0     0  0
 32 36  1  6     0  0
 24 37  1  6     0  0
  5 38  1  6     0  0
  4 39  1  6     0  0
  8 40  1  1     0  0
 28 35  1  0     0  0
 12  4  1  0     0  0
  5  6  1  0     0  0
 21  8  1  0     0  0
 32 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR01224>
5.20065945054642

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
    8.4042  -16.5000    0.0000 O   0  0
    8.8208  -17.2167    0.0000 S   0  0
    9.2332  -16.4975    0.0000 O   0  0
   12.2625  -13.1542    0.0000 O   0  0
   12.9792  -13.5667    0.0000 S   0  0
   12.9781  -12.7398    0.0000 O   0  0
   11.7458  -15.7056    0.0000 C   0  0
   12.5690  -15.7068    0.0000 C   0  0
   12.9798  -14.9955    0.0000 C   0  0
   12.5685  -14.2827    0.0000 C   0  0
   11.7422  -14.2855    0.0000 C   0  0
   11.3351  -14.9973    0.0000 C   0  0
   11.3331  -16.4202    0.0000 N   0  0
   10.5082  -16.4156    0.0000 C   0  0
   10.2503  -17.1981    0.0000 C   0  0
   10.9149  -17.6871    0.0000 N   0  0
   11.5845  -17.2052    0.0000 N   0  0
    9.5419  -17.6209    0.0000 C   0  0
    8.1131  -17.6416    0.0000 C   0  0  2  0  0  0
    7.3901  -17.2348    0.0000 O   0  0
    6.6838  -17.6541    0.0000 C   0  0  1  0  0  0
    6.6915  -18.4794    0.0000 C   0  0  2  0  0  0
    7.4117  -18.8837    0.0000 C   0  0  1  0  0  0
    8.1243  -18.4626    0.0000 C   0  0  1  0  0  0
    7.4209  -19.7086    0.0000 O   0  0
    5.9649  -17.2492    0.0000 C   0  0
    8.8436  -18.8666    0.0000 O   0  0
    5.9815  -18.8995    0.0000 O   0  0
    8.8534  -19.6915    0.0000 C   0  0
    9.5727  -20.0955    0.0000 C   0  0
    8.1439  -20.1125    0.0000 O   0  0
    6.7111  -20.1290    0.0000 C   0  0
    6.7202  -20.9540    0.0000 C   0  0
    5.9920  -19.7245    0.0000 O   0  0
    5.2626  -18.4947    0.0000 C   0  0
    4.5526  -18.9149    0.0000 C   0  0
    5.2538  -17.6698    0.0000 O   0  0
    5.9561  -16.4243    0.0000 O   0  0
    5.2372  -16.0195    0.0000 C   0  0
    5.2283  -15.1945    0.0000 C   0  0
    4.5272  -16.4396    0.0000 O   0  0
   10.0266  -15.7458    0.0000 I   0  0
   13.8049  -13.5663    0.0000 N   0  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 27 29  1  0
  2  1  2  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
 15 16  1  0
 25 32  1  0
 16 17  2  0
 32 33  1  0
 17 13  1  0
 32 34  2  0
  9 10  2  0
 28 35  1  0
 15 18  1  0
 35 36  1  0
 18  2  1  0
 35 37  2  0
  3  2  2  0
 26 38  1  0
 19  2  1  1
 38 39  1  0
 19 20  1  0
 39 40  1  0
 10 11  1  0
 39 41  2  0
  5  4  2  0
 14 42  1  0
 10  5  1  0
 11 12  2  0
  5 43  1  0
M  END

><pIC50 value against TTDS00306>
7.97469413473523

><pIC50 value against TTDR01224>
6.98716277529483

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 36  0     0  0            999 V2000
    2.1292   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1417   -4.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5250   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -4.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3917   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7042   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -4.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2292   -4.9417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2292   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3875   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -4.9292    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  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15 29  1  0     0  0
 16 30  1  0     0  0
 17 31  1  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 25  1  0     0  0
 21 32  1  0     0  0
 22 10  2  0     0  0
 23  7  1  0     0  0
 24  6  1  0     0  0
 25 10  1  0     0  0
 26 17  2  0     0  0
 27 16  2  0     0  0
 28 15  2  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 20  1  0     0  0
 32 33  1  0     0  0
 33 20  1  0     0  0
 34 16  1  0     0  0
 35 15  1  0     0  0
 36 17  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
6.88605664769316

$$$$

  CDK    9/16/09,9:49

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.1259   -7.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -9.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -9.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -8.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -7.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978   -8.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927   -9.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729   -8.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589   -7.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701   -7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -8.4269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653   -8.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   -9.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -7.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142   -7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8739   -7.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5326   -7.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4327   -6.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -6.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.73048705578208

><pIC50 value against TTDR01224>
5.67778070526608

$$$$

          11280715392D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    2.3417    0.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6292    0.8583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5542    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6875    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    2.1125    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 11 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.88272870434424

><pIC50 value against TTDR01224>
6.78781239559604

$$$$

          11280714582D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    3.4542   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167   -4.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  6  7  1  1     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  9  2  0     0  0
 17 19  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
  8 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.56066730616974

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

          11280715362D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    8.1625   -4.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0042   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -7.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9917   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 17  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 14  1  0     0  0
 18  1  1  0     0  0
 19  5  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 15  2  0     0  0
 25 22  1  0     0  0
 11 16  2  0     0  0
  4  2  1  0     0  0
 22 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
6.26760624017703

$$$$

          11280715422D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -2.1458    4.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083    0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9708    4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208    4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583    0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19  9  1  0     0  0
 20 25  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30 29  1  0     0  0
 10 17  2  0     0  0
 20 24  2  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
5.83863199776503

$$$$

          11280714552D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    8.6292   -4.1750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2167   -2.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9167   -3.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2042   -3.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6792   -3.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4417   -3.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167   -4.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4417   -4.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9792   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8542   -3.7667    0.0000 C   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
    1.6792   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4167   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -1.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -4.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9167   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.3042    0.0000 H   0  0  0  0  0  0           0  0  0
    3.2000   -4.3042    0.0000 H   0  0  0  0  0  0           0  0  0
    0.9125   -5.6167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 26  1  1     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14 16  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17 10  2  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22  1  1  0     0  0
 23  7  1  0     0  0
 24 17  1  0     0  0
 25 20  2  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
  8 28  1  1     0  0
 29 20  1  0     0  0
  2 30  1  1     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
  3 33  1  1     0  0
 32 34  1  6     0  0
 35 10  1  0     0  0
 36 35  2  0     0  0
 37 36  1  0     0  0
 26 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  7 41  1  1     0  0
 37 24  2  0     0  0
 14  4  1  0     0  0
  5  6  1  0     0  0
 12  7  1  0     0  0
 32 23  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.80410034759077

><pIC50 value against TTDR01224>
5.1518108830086

$$$$

          11280715312D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.8875   -0.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4125   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9375   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9375   -3.1875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8875   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4125   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.1917    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 19  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.65757731917779

$$$$

          11280715432D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.8250   -0.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958    1.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167    0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8458    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5875    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333    1.9583    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
   -4.4083    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    0.5375    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  2  0     0  0
  5 16  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10 21  1  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 17  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 13 15  2  0     0  0
 10 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.11350927482752

><pIC50 value against TTDR01224>
8.10237290870956

$$$$

          11280715192D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.9792   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9750   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2625   -5.0625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2750   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5500   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -4.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2542   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1875   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 21  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
  6  5  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280714532D 1   1.00000     0.00000     0

 41 41  0     0  0            999 V2000
   -1.2458   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.4167    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7708   -0.2167    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2833   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1792   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7000   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3292   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.3042    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 31  1  0     0  0
 12 29  1  0     0  0
 13 28  1  0     0  0
 14 27  1  0     0  0
 15 32  1  0     0  0
 16  2  1  0     0  0
 17 26  1  0     0  0
 18 35  1  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21 11  2  0     0  0
 22 15  2  0     0  0
 23 14  2  0     0  0
 24 13  2  0     0  0
 25 12  2  0     0  0
 26 11  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 41  1  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 19  1  0     0  0
 34 17  1  0     0  0
 35 40  1  0     0  0
 36 15  1  0     0  0
 37 12  1  0     0  0
 38 14  1  0     0  0
 39 13  1  0     0  0
 40 30  1  0     0  0
 41 34  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

          11280714542D 1   1.00000     0.00000     0

 45 50  0     1  0            999 V2000
    6.3125   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -5.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5375   -1.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000   -2.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5250   -2.7750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2375   -3.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7625   -3.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7750   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.7500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7625   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0000   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3542   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1125   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.5792    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0500   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.6625    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2375   -4.9750    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0000   -3.6500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 34  1  1     0  0
 16  4  1  0     0  0
 17 11  1  0     0  0
 18 21  1  0     0  0
 19  7  1  0     0  0
 20 14  2  0     0  0
 21 15  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 25  1  0     0  0
 25 28  1  0     0  0
 26 12  1  0     0  0
 27  9  2  0     0  0
 28 20  1  0     0  0
 29  2  1  0     0  0
 30 11  2  0     0  0
 31 37  1  0     0  0
 32 24  2  0     0  0
 33 16  2  0     0  0
 34 36  1  0     0  0
 35 31  2  0     0  0
 36 38  1  0     0  0
 37 19  1  0     0  0
 38 24  1  0     0  0
  3 39  1  1     0  0
 40 33  1  0     0  0
  7 41  1  1     0  0
 34 42  1  6     0  0
  6 43  1  6     0  0
 12 44  1  1     0  0
  5 45  1  6     0  0
 14 16  1  0     0  0
 28 40  2  0     0  0
 18  6  1  0     0  0
  5  8  1  0     0  0
 17 12  1  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

  CDK    9/16/09,9:49

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.6119  -15.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056  -16.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251  -16.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547  -16.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589  -16.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328  -15.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838  -16.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787  -16.8269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590  -16.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450  -15.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562  -15.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807  -16.2187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512  -16.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836  -17.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825  -15.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002  -15.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599  -15.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186  -15.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9188  -14.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545  -13.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991  -14.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773  -13.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369  -14.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 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 TTDS00306>
8.07572071393812

><pIC50 value against TTDR01224>
5.65757731917779

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    1.5250   -4.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0417   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375   -5.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6667   -5.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1125   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6250   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -6.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542   -7.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -5.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9750   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -7.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.6750    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  2  0     0  0
  5 13  1  0     0  0
  6 22  1  0     0  0
  7 21  1  0     0  0
  8 20  1  0     0  0
  9 26  1  0     0  0
 10  1  1  0     0  0
 11 28  1  0     0  0
 12 19  1  0     0  0
 13 29  1  0     0  0
 14  5  2  0     0  0
 15  8  2  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  1  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 35  1  0     0  0
 24  2  2  0     0  0
 25  2  1  0     0  0
 26 23  1  0     0  0
 27 12  1  0     0  0
 28 36  1  0     0  0
 29 30  1  0     0  0
 30 37  1  0     0  0
 31  7  1  0     0  0
 32  9  1  0     0  0
 33  6  1  0     0  0
 34  8  1  0     0  0
 35 27  1  0     0  0
 36 23  1  0     0  0
 37 25  2  0     0  0
 38 24  1  0     0  0
 30 38  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280715162D 1   1.00000     0.00000     0

 42 44  0     0  0            999 V2000
    8.3792  -13.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.4792  -16.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.8167  -15.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2292  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292  -13.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542  -12.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792  -13.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167  -13.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292  -16.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417  -13.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917  -12.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125  -16.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417  -13.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667  -14.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    6.4875  -15.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875  -17.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8042  -16.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6500  -16.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0542  -16.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292  -12.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250  -16.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -17.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667  -16.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792  -15.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542  -16.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042  -14.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292  -15.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042  -13.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167  -15.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -14.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125  -15.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  9  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23 10  1  0     0  0
 24  2  1  0     0  0
 25 10  2  0     0  0
 26  9  2  0     0  0
 27 11  1  0     0  0
 28 32  2  0     0  0
 29 33  1  0     0  0
 30 23  1  0     0  0
 31 16  2  0     0  0
 32 30  1  0     0  0
 33 30  2  0     0  0
 34  8  1  0     0  0
 35  7  1  0     0  0
 36 27  1  0     0  0
 37 27  2  0     0  0
 38 35  1  0     0  0
 39 34  1  0     0  0
 40 37  1  0     0  0
 41 36  2  0     0  0
 42 41  1  0     0  0
 15 11  1  0     0  0
 25 31  1  0     0  0
 40 42  2  0     0  0
 29 13  2  0     0  0
M  CHG  2   1   1  17  -1
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

  SciTegic01161211212D

 21 22  0  0  0  0            999 V2000
    3.2732   -6.0795    0.0000 C   0  0
    3.2720   -6.9066    0.0000 C   0  0
    3.9866   -7.3193    0.0000 C   0  0
    4.7027   -6.9061    0.0000 C   0  0
    4.6998   -6.0759    0.0000 C   0  0
    3.9848   -5.6670    0.0000 C   0  0
    5.4125   -5.6609    0.0000 S   0  0
    6.1282   -6.0705    0.0000 N   0  0
    6.8408   -5.6555    0.0000 C   0  0
    7.5549   -6.0686    0.0000 C   0  0
    8.2670   -5.6543    0.0000 C   0  0
    8.2644   -4.8287    0.0000 C   0  0
    7.5436   -4.4193    0.0000 C   0  0
    6.8345   -4.8359    0.0000 C   0  0
    2.5575   -7.3183    0.0000 N   0  0
    4.8239   -5.0716    0.0000 O   0  0
    5.8194   -4.9426    0.0000 O   0  0
    7.5376   -3.5943    0.0000 S   0  0
    8.2490   -3.1766    0.0000 O   0  0
    6.8201   -3.1871    0.0000 O   0  0
    7.5333   -2.7667    0.0000 N   0  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
  2 15  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  7 16  2  0
  9 10  2  0
  7 17  2  0
 13 18  1  0
  2  3  1  0
 18 19  2  0
 10 11  1  0
 18 20  2  0
  5  6  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.35654732351381

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    4.9667   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.4750    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8500   -1.8875    0.0000 B   0  0  0  0  0  0           0  0  0
    4.1792   -3.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6917   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3375   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1208   -2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1208   -1.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -4.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 21  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 13  1  0     0  0
 18  2  1  0     0  0
 19 13  2  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 12  1  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 27 11  1  0     0  0
 10  5  2  0     0  0
 20 14  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.50863830616573

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715192D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.1750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5000   -5.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0792   -5.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1125   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8750   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7458   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -8.3125    0.0000 I   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15 21  1  0     0  0
 16  2  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
  7  5  2  0     0  0
 24 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.92081875395237

><pIC50 value against TTDR01224>
6.58502665202918

$$$$

          11280715392D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
    3.6500    0.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9375    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8625    1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625    0.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 10  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.82973828460504

><pIC50 value against TTDR01224>
6.80966830182971

$$$$

  CDK    9/16/09,9:54

 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.1355  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -19.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -18.6417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937  -19.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077  -19.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -18.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776  -18.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221  -18.2319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333  -17.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383  -18.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052  -17.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125  -17.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816  -18.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316  -18.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950  -17.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006  -16.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222  -16.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396  -16.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306  -17.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291  -15.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182  -14.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -15.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085  -14.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020  -14.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210  -13.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285  -14.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645  -19.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -20.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 39  1  6  0  0  0 
  7 10  1  0  0  0  0 
 39 40  1  0  0  0  0 
 18 20  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.3767507096021

><pIC50 value against TTDR01224>
6.13667713987954

$$$$

  SciTegic05161214222D

 38 39  0  0  0  0            999 V2000
    0.8196  -24.3860    0.0000 C   0  0
    0.7865  -25.2103    0.0000 S   0  0
    1.4839  -25.6511    0.0000 N   0  0
   -0.0383  -25.1691    0.0000 O   0  0
    0.3441  -25.9001    0.0000 O   0  0
    0.0576  -21.5123    0.0000 N   0  0
   -0.6477  -21.9402    0.0000 C   0  0
   -1.3710  -21.5434    0.0000 N   0  0
   -0.6298  -22.7650    0.0000 S   0  0
   -1.3890  -20.7186    0.0000 C   0  0  2  0  0  0
   -0.6803  -20.2865    0.0000 O   0  0
   -0.6962  -19.4652    0.0000 C   0  0  1  0  0  0
   -1.4177  -19.0645    0.0000 C   0  0  1  0  0  0
   -2.1249  -19.4912    0.0000 C   0  0  1  0  0  0
   -2.1105  -20.3187    0.0000 C   0  0  1  0  0  0
   -2.8177  -20.7437    0.0000 O   0  0
   -2.8468  -19.0919    0.0000 O   0  0
   -1.4325  -18.2396    0.0000 O   0  0
    0.0108  -19.0400    0.0000 C   0  0
    0.7325  -19.4396    0.0000 O   0  0
    0.7779  -21.9133    0.0000 C   0  0
   -3.5393  -20.3437    0.0000 C   0  0
   -3.5537  -19.5188    0.0000 O   0  0
   -4.2464  -20.7686    0.0000 C   0  0
   -2.8619  -18.2670    0.0000 C   0  0
   -3.5839  -17.8677    0.0000 C   0  0
   -2.1552  -17.8415    0.0000 O   0  0
   -0.7256  -17.8143    0.0000 C   0  0
   -0.7404  -16.9895    0.0000 O   0  0
   -0.0038  -18.2139    0.0000 C   0  0
    0.7474  -20.2644    0.0000 C   0  0
    0.7908  -22.7382    0.0000 C   0  0
    0.0815  -23.1604    0.0000 C   0  0
    0.0941  -23.9845    0.0000 C   0  0
    1.5257  -23.9585    0.0000 C   0  0
    1.5097  -23.1358    0.0000 C   0  0
    0.0404  -20.6897    0.0000 O   0  0
    1.4691  -20.6640    0.0000 C   0  0
 10 11  1  0
 19 20  1  0
  2  3  1  0
 21  6  1  0
  1  2  1  0
 16 22  1  0
  6  7  1  0
 22 23  2  0
  2  4  2  0
 22 24  1  0
  7  8  1  0
 17 25  1  0
 10 15  1  0
 25 26  1  0
 11 12  1  0
 25 27  2  0
 12 13  1  0
 18 28  1  0
 13 14  1  0
 28 29  2  0
 14 15  1  0
 28 30  1  0
 20 31  1  0
 15 16  1  6
 21 32  1  0
  7  9  2  0
 32 33  2  0
 14 17  1  1
 33 34  1  0
 34  1  2  0
  2  5  2  0
  1 35  1  0
 13 18  1  1
 35 36  2  0
 36 32  1  0
 10  8  1  1
 31 37  2  0
 12 19  1  1
 31 38  1  0
M  END

><pIC50 value against TTDS00306>
7.92445303860747

><pIC50 value against TTDR01224>
5.19791074211827

$$$$

  Mrv0541 04051115152D          

 20 21  0  0  0  0            999 V2000
   -0.1565    3.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    2.9126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    2.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.6249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 16 15  1  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 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.55909091793478

$$$$

  SciTegic01181116592D

 38 42  0  0  0  0            999 V2000
    6.4777   -1.1041    0.0000 C   0  0
    6.4766   -1.9315    0.0000 C   0  0
    7.1914   -2.3444    0.0000 C   0  0
    7.9078   -1.9310    0.0000 C   0  0
    7.9050   -1.1005    0.0000 C   0  0
    7.1896   -0.6914    0.0000 C   0  0
    7.1876    0.1336    0.0000 N   0  0
    7.8536    0.6205    0.0000 C   0  0
    7.5968    1.4044    0.0000 C   0  0
    6.7713    1.4019    0.0000 C   0  0
    6.5188    0.6165    0.0000 C   0  0
    8.6390    0.3679    0.0000 C   0  0
    8.0039    2.1220    0.0000 C   0  0
    8.8289    2.1282    0.0000 N   0  0
    7.5860    2.8333    0.0000 O   0  0
    7.1912   -3.1694    0.0000 S   0  0
    7.9056   -3.5820    0.0000 N   0  0
    6.3875   -3.3792    0.0000 O   0  0
    6.9708   -3.9625    0.0000 O   0  0
    5.8092    0.1975    0.0000 C   0  0
    5.0919    0.6073    0.0000 C   0  0
    5.1071   -1.0426    0.0000 C   0  0
    5.8156   -0.6241    0.0000 C   0  0
    9.2360    2.8457    0.0000 C   0  0
   10.0610    2.8519    0.0000 C   0  0
   10.4681    3.5695    0.0000 C   0  0
   11.2931    3.5757    0.0000 N   0  0
   11.7064    2.8650    0.0000 C   0  0
   12.5278    2.8692    0.0000 C   0  0
   12.9388    3.5850    0.0000 O   0  0
   12.5222    4.3018    0.0000 C   0  0
   11.6946    4.2961    0.0000 C   0  0
    4.3851   -0.6347    0.0000 C   0  0
    4.3844    0.1889    0.0000 C   0  0
    3.6719    0.5983    0.0000 C   0  0
    2.9597    0.1852    0.0000 C   0  0
    2.9644   -0.6415    0.0000 C   0  0
    3.6774   -1.0471    0.0000 C   0  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 34  1  0
 10 11  2  0
 33 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 27 28  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
  3 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
  4  5  1  0
 36 37  2  0
 16 18  2  0
 37 38  1  0
 38 33  2  0
M  END

><pIC50 value against TTDS00306>
6.59176003468815

><pIC50 value against TTDR01224>
5.84314809892999

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.1917   -5.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3417   -2.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0500   -3.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3375   -3.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8125   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5750   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0500   -4.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5750   -4.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1125   -2.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1792   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1542   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -6.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -1.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.5000    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.3417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -4.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0500   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    4.3292   -4.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0417   -5.5750    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  6     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 17 18  2  0     0  0
 15  4  1  0     0  0
  5  6  1  0     0  0
 13  7  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.46852108295774

><pIC50 value against TTDR01224>
6.20971483596676

$$$$

  SciTegic12011113542D

 33 35  0  0  0  0            999 V2000
   19.1708   -4.8833    0.0000 O   0  0
   19.5875   -5.6000    0.0000 S   0  0
   19.9998   -4.8808    0.0000 O   0  0
   13.8819   -7.2666    0.0000 C   0  0
   13.8807   -8.0940    0.0000 N   0  0
   14.5956   -8.5069    0.0000 C   0  0
   15.3120   -8.1560    0.0000 N   0  0
   15.3091   -7.2630    0.0000 C   0  0
   14.5938   -6.8852    0.0000 N   0  0
   13.1673   -6.8543    0.0000 N   0  0
   12.4530   -7.2670    0.0000 C   0  0
   11.7384   -6.8546    0.0000 C   0  0
   11.0240   -7.2673    0.0000 O   0  0
   11.7382   -6.0296    0.0000 O   0  0
   16.0221   -6.8478    0.0000 N   0  0
   16.7381   -7.2576    0.0000 C   0  0
   17.4510   -6.8424    0.0000 C   0  0
   18.1690   -7.2577    0.0000 C   0  0
   18.8815   -6.8432    0.0000 C   0  0
   18.8788   -6.0173    0.0000 C   0  0
   18.1577   -5.6077    0.0000 C   0  0
   17.4483   -6.0246    0.0000 C   0  0
   20.3077   -6.0101    0.0000 N   0  0
   14.5954   -9.3319    0.0000 Cl  0  0
   12.4532   -8.0920    0.0000 C   0  0
   11.7388   -8.5046    0.0000 C   0  0
   11.0257   -8.0885    0.0000 C   0  0
   10.3118   -8.5005    0.0000 C   0  0
   10.3116   -9.3264    0.0000 C   0  0
   11.0312   -9.7385    0.0000 C   0  0
   11.7421   -9.3242    0.0000 C   0  0
    9.5975   -8.0878    0.0000 O   0  0
    9.5978   -9.7400    0.0000 O   0  0
 16 17  1  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  4 10  1  0
 19 20  2  0
  5  6  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 11 12  1  0
  6 24  1  0
  6  7  2  0
 11 25  1  0
 12 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 12 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
  8 15  1  0
 29 30  1  0
  4  5  2  0
 30 31  2  0
 31 26  1  0
 15 16  1  0
 28 32  1  0
  8  9  2  0
 29 33  1  0
M  END

><pIC50 value against TTDS00306>
6.32330639037513

><pIC50 value against TTDR01224>
5.51984927472672

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.6917   -1.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500    0.3083    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9875    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2250    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208    2.4458    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 11  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 13  2  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 14 18  2  0     0  0
 23 20  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.58838029403677

><pIC50 value against TTDR01224>
6.12378215940836

$$$$

  SciTegic01161211213D

 11 11  0  0  0  0            999 V2000
    3.9891  -13.9966    0.0000 S   0  0
    4.6664  -13.5255    0.0000 C   0  0
    4.4294  -12.7352    0.0000 N   0  0
    3.6020  -12.7178    0.0000 N   0  0
    3.3340  -13.4971    0.0000 C   0  0
    5.4453  -13.7975    0.0000 S   0  0
    5.5992  -14.6080    0.0000 N   0  0
    5.4375  -12.9708    0.0000 O   0  0
    6.2375  -14.0083    0.0000 O   0  0
    2.5444  -13.7362    0.0000 N   0  0
    3.1299  -12.0412    0.0000 C   0  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  2  3  2  0
  6  8  2  0
  3  4  1  0
  6  9  2  0
  4  5  1  0
  5 10  2  0
  5  1  1  0
  4 11  1  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
5.03151705144606

$$$$

          11280714492D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    6.6417   -2.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8042   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.4500    0.0000 I   0  0  0  0  0  0           0  0  0
    4.5542   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.9875    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.42021640338319

><pIC50 value against TTDR01224>
8.02227639471115

$$$$

          11280714542D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    7.8042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -2.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1417   -4.9625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.3750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.6875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1917   -3.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6667   -3.2500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4292   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9667   -1.9417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9792   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042   -4.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0375   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2917   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4792   -2.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4417   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -1.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -4.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1792   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    0.8917   -5.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 11  1  0     0  0
 14 35  1  1     0  0
 15  5  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 17  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24  4  2  0     0  0
 25  3  2  0     0  0
 26  3  2  0     0  0
 27  4  2  0     0  0
 28  4  1  0     0  0
 29  3  1  0     0  0
 30 22  1  0     0  0
 31 16  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34 23  2  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 23  1  0     0  0
  6 38  1  1     0  0
 39 20  1  0     0  0
 40 39  1  0     0  0
 10 41  1  1     0  0
 40 42  1  6     0  0
 35 43  1  6     0  0
 12 44  1  6     0  0
 11 45  1  6     0  0
 16 46  1  1     0  0
  7  8  1  0     0  0
 19 11  1  0     0  0
 12 13  1  0     0  0
 30 16  1  0     0  0
 40 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.88605664769316

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    7.5417   -5.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1125   -2.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9375   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -3.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9667   -6.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -5.8500    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 14  2  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    0.3042    0.8208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3167   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -1.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125    1.2458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417    1.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375    0.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417    2.0958    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7500    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6250   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792    3.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  1  1  0     0  0
 15 22  1  0     0  0
 16  2  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20  3  1  0     0  0
 21 13  1  0     0  0
 22 24  1  0     0  0
 23 10  2  0     0  0
 24 14  1  0     0  0
  1 25  1  1     0  0
  7 26  1  1     0  0
  9  8  1  0     0  0
 16 22  1  0     0  0
  7  5  1  0     0  0
 21 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
6.38721614328026

$$$$

          11280714532D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    7.3667   -6.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -6.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9  6  2  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
  8  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR01224>
9.52287874528034

$$$$

          03140815512D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   20.6800  -10.1346    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4085  -10.9129    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0648  -11.4116    0.0000 S   0  0  0  0  0  0           0  0  0
   21.7420  -10.9416    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5040  -10.1523    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6191  -11.1507    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4211  -11.3999    0.0000 S   0  0  0  0  0  0           0  0  0
   18.9310  -10.6882    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9872   -9.8657    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1906  -11.0509    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5063  -10.5910    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7666  -10.9586    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7084  -11.7802    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5359  -11.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4276  -11.0013    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0816  -10.4974    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9715   -9.6810    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2078   -9.3675    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5538   -9.8766    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6673  -10.6911    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8932  -12.4909    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0956   -8.5483    0.0000 N   0  3  0  0  0  0           0  0  0
   14.3323   -8.2366    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7472   -8.0431    0.0000 O   0  5  0  0  0  0           0  0  0
 12 16  1  0     0  0
  1  2  2  0     0  0
  2  6  1  0     0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  1  0     0  0
  4  7  2  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  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8 10  1  0     0  0
 14 21  2  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 18 22  1  0     0  0
M  CHG  2  22   1  24  -1
M  END

><pIC50 value against TTDS00306>
5.6675615400844

><pIC50 value against TTDR01224>
5.22548303427145

$$$$

          11280715382D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    3.4250    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.1708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1750    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.72124639904717

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    0.3042    0.8208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3167   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -1.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125    1.2458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417    1.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417    2.0958    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7375    0.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0417   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500    0.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2292    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6250   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792    3.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  2  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 13  1  0     0  0
 21 24  1  0     0  0
 22 10  2  0     0  0
  9 23  1  6     0  0
 24 14  1  0     0  0
  1 25  1  1     0  0
  6 26  1  1     0  0
 16 21  1  0     0  0
  8  9  1  0     0  0
  6  5  1  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

  SciTegic08241115302D

 36 37  0  0  0  0            999 V2000
    0.1417   -3.0708    0.0000 O   0  0
    0.9667   -3.0708    0.0000 S   0  0
    0.5542   -2.3564    0.0000 O   0  0
    0.2609   -4.3086    0.0000 C   0  0
    0.2597   -5.1360    0.0000 C   0  0
    0.9745   -5.5489    0.0000 C   0  0
    1.6910   -5.1355    0.0000 C   0  0
    1.6881   -4.3050    0.0000 C   0  0
    0.9727   -3.8958    0.0000 C   0  0
    1.6835   -2.6562    0.0000 N   0  0
    0.9743   -6.3739    0.0000 C   0  0
    1.6887   -6.7865    0.0000 C   0  0
    2.4033   -6.3742    0.0000 C   0  0
    3.1176   -6.7869    0.0000 O   0  0
    2.4035   -5.5492    0.0000 O   0  0
    3.8322   -6.3745    0.0000 C   0  0
    4.5435   -6.7873    0.0000 C   0  0
    5.2575   -6.3757    0.0000 C   0  0
    5.2582   -5.5498    0.0000 C   0  0
    4.5388   -5.1373    0.0000 C   0  0
    3.8277   -5.5513    0.0000 C   0  0
    4.5423   -7.6123    0.0000 O   0  0
    3.8272   -8.0238    0.0000 C   0  0
    5.9722   -5.1365    0.0000 C   0  0
    6.6871   -5.5482    0.0000 C   0  0
    7.4012   -5.1350    0.0000 C   0  0
    8.1161   -5.5467    0.0000 O   0  0
    7.4003   -4.3100    0.0000 O   0  0
    8.8301   -5.1334    0.0000 C   0  0
    9.5450   -5.5451    0.0000 C   0  0
   10.2590   -5.1319    0.0000 C   0  0
   10.9740   -5.5436    0.0000 C   0  0
   11.6880   -5.1303    0.0000 O   0  0
   12.4029   -5.5420    0.0000 N   0  3
   13.1199   -5.1275    0.0000 O   0  0
   12.4067   -6.3658    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
 17 18  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5  6  1  0
 17 22  1  0
  6 11  1  0
 22 23  1  0
  8  9  2  0
 19 24  1  0
 11 12  1  0
 24 25  2  0
  9  4  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  4  5  2  0
 26 28  2  0
 13 14  1  0
 27 29  1  0
  9  2  1  0
 29 30  1  0
 13 15  2  0
 30 31  1  0
  6  7  2  0
 31 32  1  0
 14 16  1  0
 32 33  1  0
  2 10  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 34 36  1  0
M  CHG  2  34   1  36  -1
M  END

><pIC50 value against TTDS00306>
6.99567862621736

><pIC50 value against TTDR01224>
6.40340290437354

$$$$

  SciTegic04151115542D

 27 29  0  0  0  0            999 V2000
   24.2915    1.6279    0.0000 C   0  0
   23.4676    1.6332    0.0000 C   0  0
   23.0529    0.9234    0.0000 C   0  0
   23.4609    0.2079    0.0000 C   0  0
   24.2879    0.2066    0.0000 C   0  0
   24.6990    0.9169    0.0000 C   0  0
   25.5247    0.9152    0.0000 S   0  0
   25.9360    0.1993    0.0000 N   0  0
   25.7343    1.7182    0.0000 O   0  0
   26.3474    0.9175    0.0000 O   0  0
   22.2277    0.9305    0.0000 N   0  0
   21.5127    1.3438    0.0000 C   0  0
   20.7972    0.9316    0.0000 N   0  0
   21.5134    2.1695    0.0000 O   0  0
   20.0825    1.3450    0.0000 C   0  0
   20.0850    2.1709    0.0000 C   0  0
   19.3711    2.5843    0.0000 C   0  0
   18.6547    2.1719    0.0000 C   0  0
   18.6567    1.3420    0.0000 C   0  0
   19.3712    0.9324    0.0000 C   0  0
   17.9395    2.5845    0.0000 O   0  0
   17.9390    3.4102    0.0000 C   0  0
   18.6583    3.8240    0.0000 C   0  0
   18.6582    4.6490    0.0000 C   0  0
   17.9424    5.0623    0.0000 C   0  0
   17.2252    4.6446    0.0000 C   0  0
   17.2288    3.8210    0.0000 C   0  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
6.21896306137887

$$$$

          11280715532D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    4.2166   -7.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0416   -7.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2984   -6.9201    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6291   -6.4333    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9641   -6.9201    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0842   -6.6661    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8048   -7.0678    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5130   -6.6446    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8173   -7.8927    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2336   -7.0462    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9418   -6.6230    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1375   -6.9125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3125   -6.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1434   -6.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1300   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  1  2  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
  5 12  1  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
  3  4  1  0     0  0
 12 14  2  0     0  0
  4  5  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04095860767891

><pIC50 value against TTDR01224>
7.76955107862173

$$$$

          11280715392D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    3.4250    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1625    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7042    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.2542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5833    0.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2542   -0.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12 15  2  0     0  0
 13  3  1  0     0  0
 14 13  2  0     0  0
 15 13  1  0     0  0
  4 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
8.09691001300806

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.2167   -8.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -2.5125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5000   -7.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -7.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -8.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -8.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7625   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2125   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -9.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917  -10.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542  -10.7917    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  3  2  0     0  0
  7  6  1  0     0  0
  8 16  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
  5  7  2  0     0  0
 15  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.74472749489669

$$$$

          03140815512D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    0.4904   -3.8588    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2738   -4.6547    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9638   -5.1067    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6069   -4.5902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3144   -3.8190    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4976   -4.9472    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3169   -5.0003    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2168   -4.5336    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2181   -3.7085    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9306   -4.9473    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6458   -4.5360    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3596   -4.9496    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0748   -4.5383    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0771   -3.7126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7914   -3.3013    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5063   -3.7150    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5023   -4.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7873   -4.9519    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.68402965454308

><pIC50 value against TTDR01224>
5.06348625752111

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.2917   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.5083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3292   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -3.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3250   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6667   -4.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5250   -4.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8792   -1.2917    0.0000 F   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 10  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  9  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22 19  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 13  1  0     0  0
 10 12  2  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.14874165128093

$$$$

          11280714532D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    3.3167   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -8.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0542   -6.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -7.4167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2292   -5.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5375   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -8.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3167   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -6.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -7.9250    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  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8 22  1  0     0  0
  9 20  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18  2  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 10  2  0     0  0
 24 11  1  0     0  0
 25  9  2  0     0  0
 26 16  2  0     0  0
 27  6  2  0     0  0
 28 27  1  0     0  0
 29 16  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 10  1  0     0  0
 33 11  2  0     0  0
 34 23  1  0     0  0
 35 24  2  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 36  2  0     0  0
 39 37  1  0     0  0
  6  5  1  0     0  0
 28 19  2  0     0  0
 34 39  2  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.32790214206428

$$$$

          11280715152D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.6875   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0792   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5042   -3.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6542   -3.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3417   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3167   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.5667    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21  9  2  0     0  0
 22 23  2  0     0  0
 23 21  1  0     0  0
  8  2  1  0     0  0
 22 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22914798835786

><pIC50 value against TTDR01224>
7.13667713987954

$$$$

  CDK    6/4/10,11:41

 18 21  0  0  0  0  0  0  0  0999 V2000
    6.7450  -22.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438  -23.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536  -23.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518  -21.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619  -22.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622  -23.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469  -23.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464  -21.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4330  -22.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344  -21.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223  -21.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2184  -22.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318  -22.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355  -21.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6493  -21.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521  -22.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3578  -21.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3613  -22.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.46470587995723

><pIC50 value against TTDR01224>
5.58670023591875

$$$$

  SciTegic01161211242D

 48 49  0  0  0  0            999 V2000
   22.2726   -4.4187    0.0000 C   0  0  2  0  0  0
   22.9878   -4.8299    0.0000 C   0  0  2  0  0  0
   23.6967   -4.4162    0.0000 C   0  0  1  0  0  0
   23.6976   -3.5954    0.0000 C   0  0  2  0  0  0
   22.9824   -3.1842    0.0000 C   0  0  1  0  0  0
   22.2663   -3.5938    0.0000 O   0  0
   22.9834   -2.3592    0.0000 S   0  0
   23.6983   -1.9475    0.0000 N   0  0
   22.5627   -1.6489    0.0000 O   0  0
   22.1515   -2.3640    0.0000 O   0  0
   24.4120   -3.1827    0.0000 O   0  0
   25.1266   -3.5950    0.0000 C   0  0
   25.8409   -3.1823    0.0000 C   0  0
   25.1268   -4.4200    0.0000 O   0  0
   24.4119   -4.8275    0.0000 O   0  0
   21.5600   -4.8346    0.0000 C   0  0
   20.8436   -4.4254    0.0000 O   0  0
   22.9904   -5.6534    0.0000 O   0  0
   24.4133   -5.6525    0.0000 C   0  0
   25.1285   -6.0637    0.0000 C   0  0
   23.6996   -6.0662    0.0000 O   0  0
   20.8398   -3.6004    0.0000 C   0  0
   20.8458   -6.0667    0.0000 C   0  0  2  0  0  0
   20.8458   -6.8917    0.0000 C   0  0  2  0  0  0
   21.5579   -7.3000    0.0000 C   0  0  1  0  0  0
   22.2699   -6.8917    0.0000 C   0  0  2  0  0  0
   22.2699   -6.0667    0.0000 C   0  0  2  0  0  0
   21.5579   -5.6500    0.0000 O   0  0
   22.9837   -7.3052    0.0000 O   0  0
   22.9825   -8.1302    0.0000 C   0  0
   23.6964   -8.5437    0.0000 C   0  0
   22.2675   -8.5417    0.0000 O   0  0
   21.5579   -8.1250    0.0000 O   0  0
   20.1302   -5.6563    0.0000 C   0  0
   20.1277   -4.8313    0.0000 O   0  0
   20.1320   -7.3052    0.0000 O   0  0
   20.8434   -8.5375    0.0000 C   0  0
   20.8434   -9.3625    0.0000 C   0  0
   20.1289   -8.1250    0.0000 O   0  0
   19.4169   -6.8937    0.0000 C   0  0
   18.7030   -7.3073    0.0000 C   0  0
   19.4157   -6.0687    0.0000 O   0  0
   22.2625   -5.2417    0.0000 H   0  0
   19.4121   -4.4209    0.0000 C   0  0
   19.4096   -3.5959    0.0000 C   0  0
   18.6988   -4.8355    0.0000 O   0  0
   21.5523   -3.1846    0.0000 C   0  0
   20.1234   -3.1913    0.0000 O   0  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 14  2  0
 26 29  1  6
  5  7  1  1
 29 30  1  0
  3 15  1  1
 30 31  1  0
  1  2  1  0
 30 32  2  0
  1 16  1  1
 25 33  1  1
  7  8  1  0
 23 34  1  1
 16 17  1  0
 34 35  1  0
  1  6  1  0
 24 36  1  6
  2 18  1  6
 33 37  1  0
  7  9  2  0
 37 38  1  0
 15 19  1  0
 37 39  2  0
  2  3  1  0
 36 40  1  0
 19 20  1  0
 40 41  1  0
  7 10  2  0
 40 42  2  0
 27 18  1  0
 19 21  2  0
 27 43  1  1
  3  4  1  0
 35 44  1  0
 17 22  1  0
 44 45  1  0
 23 24  1  0
 44 46  2  0
  4 11  1  6
 22 47  1  0
  4  5  1  0
 22 48  2  0
M  END

><pIC50 value against TTDS00306>
5.30277065724028

><pIC50 value against TTDR01224>
5.38510278396687

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.3167    2.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -4.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4917    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -2.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3167    3.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -5.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0375    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12 21  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20  6  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

          11280714532D 1   1.00000     0.00000     0

 35 35  0     0  0            999 V2000
    1.7917   -2.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7042   -3.9625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1875   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -3.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0042   -3.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8875   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5625   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.7375    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 29  1  0     0  0
 16 27  1  0     0  0
 17 28  1  0     0  0
 18  2  1  0     0  0
 19  1  1  0     0  0
 20 23  1  0     0  0
 21 32  1  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 16  2  0     0  0
 25 15  2  0     0  0
 26 17  2  0     0  0
 27 21  1  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30  7  1  0     0  0
 31 20  1  0     0  0
 32 31  1  0     0  0
 33 17  1  0     0  0
 34 16  1  0     0  0
 35 15  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.13667713987954

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

          11280715392D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    3.4167    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5875    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  2  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280714582D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
    3.8125   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.8917    0.0000 O   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  2  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
  6 19  1  1     0  0
 20 19  1  0     0  0
  7 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.53760200210104

><pIC50 value against TTDR01224>
6.76955107862173

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    6.4750   -4.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7417   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2042   -2.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -2.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4417   -3.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9667   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9792   -1.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2167   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -0.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3417   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.6917    0.0000 I   0  0  0  0  0  0           0  0  0
    2.7417   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.5500    0.0000 H   0  0  0  0  0  0           0  0  0
    2.7167   -3.5542    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4417   -4.8667    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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20 14  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  7 31  1  6     0  0
 32 20  1  0     0  0
 33 16  1  0     0  0
  2 34  1  1     0  0
 35 17  1  0     0  0
 36 35  1  0     0  0
  5 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  3 40  1  6     0  0
  4 41  1  6     0  0
 11 42  1  1     0  0
 15 16  2  0     0  0
 13  4  1  0     0  0
  3  6  1  0     0  0
 24 11  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
6.38195190328791

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.6375   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -6.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -4.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -5.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -3.6292    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.9417   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -7.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 11  2  0     0  0
 19  9  1  0     0  0
 20  4  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
  6  4  1  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
6.21824462534753

$$$$

          11280715292D 1   1.00000     0.00000     0

 46 47  0     0  0            999 V2000
    4.4625   -5.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0792   -5.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4917   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0250   -6.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0542   -7.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5917   -7.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6167   -8.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1542   -8.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0625   -2.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7042   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1875   -9.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6792   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0625   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -5.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9500   -6.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6667   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -6.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9875   -6.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4417   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5292   -6.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5542   -7.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5875   -6.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0917   -7.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9917   -7.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -8.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0250   -7.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6542   -8.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5875   -8.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6542   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -9.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -9.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7167   -9.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 42  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 13  1  0     0  0
 19  9  2  0     0  0
 20  9  2  0     0  0
 21  1  1  0     0  0
 22  1  1  0     0  0
 23 14  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 30  6  1  0     0  0
 31  6  1  0     0  0
 32  7  1  0     0  0
 33  7  1  0     0  0
 34  8  1  0     0  0
 35  8  1  0     0  0
 36  9  1  0     0  0
 37 44  1  0     0  0
 38 11  1  0     0  0
 39 11  1  0     0  0
 40 11  1  0     0  0
 41 45  1  0     0  0
 42 46  2  0     0  0
 43 23  1  0     0  0
 44 18  2  0     0  0
 45 43  2  0     0  0
 46 43  1  0     0  0
 37 14  2  0     0  0
 41 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
5.34678748622466

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 21  0     0  0            999 V2000
   -5.3625    0.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3542   -0.1875    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.7708   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9708    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9583    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6458   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375    0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 15  1  0     0  0
 15 22  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07468790850035

><pIC50 value against TTDR01224>
5.86966623150499

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.3042   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -5.4250    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.7167    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4042   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6875   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1417   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8625   -4.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7375   -6.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8417   -7.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9667   -5.4167    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9542   -6.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.1167    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  9  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9 21  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21 24  1  0     0  0
 22 23  2  0     0  0
 23 25  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 15  1  0     0  0
 27 26  1  0     0  0
  6  8  1  0     0  0
  9 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 45 47  0     0  0            999 V2000
    6.8917  -16.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1542  -15.6792    0.0000 N   0  3  0  0  0  0           0  0  0
   10.2042  -15.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3042  -13.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4417  -15.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542  -16.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167  -16.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7792  -15.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292  -16.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667  -15.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792  -15.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -16.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292  -15.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417  -16.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875  -17.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875  -15.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667  -15.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -14.6750    0.0000 O   0  5  0  0  0  0           0  0  0
    9.4792  -14.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9125  -15.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042  -12.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917  -16.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5417  -16.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042  -14.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917  -15.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167  -16.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542  -17.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542  -15.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167  -16.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292  -15.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292  -17.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750  -16.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375  -14.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042  -16.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917  -17.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542  -17.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167  -17.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958  -16.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250  -14.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125  -16.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958  -18.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125  -17.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  8  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 17  2  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 25  1  0     0  0
 18  4  1  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23  4  2  0     0  0
 24 31  1  0     0  0
 25  7  1  0     0  0
 26  3  1  0     0  0
 27 11  2  0     0  0
 28  9  1  0     0  0
 29 12  1  0     0  0
 30 12  2  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 29  2  0     0  0
 34  6  1  0     0  0
 35  5  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 25  2  0     0  0
 39 28  1  0     0  0
 40 28  2  0     0  0
 41 35  1  0     0  0
 42 34  1  0     0  0
 43 40  1  0     0  0
 44 39  2  0     0  0
 45 44  1  0     0  0
 32 31  2  0     0  0
 36  8  1  0     0  0
 13  9  2  0     0  0
 43 45  2  0     0  0
M  CHG  2   2   1  18  -1
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    7.5917    1.2333    0.0000 N   0  3  0  0  0  0           0  0  0
   11.1500   -0.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9792   -2.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5875    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.8417    0.0000 O   0  5  0  0  0  0           0  0  0
   11.5875    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7167   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8625   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  8  1  0     0  0
  7 19  1  0     0  0
  8  4  2  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 10  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 18  1  0     0  0
 27 18  2  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
  9  6  2  0     0  0
 20  7  2  0     0  0
 30 32  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
5.69897000433602

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    3.4792   -0.4125    0.0000 N   0  3  0  0  0  0           0  0  0
    8.0167    0.4083    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2167   -2.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7750    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -2.4292    0.0000 O   0  5  0  0  0  0           0  0  0
    8.0417   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000    1.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542    0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.8333    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1792   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  1  1  0     0  0
 10 22  2  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 26  2  0     0  0
 22 25  1  0     0  0
 23  9  1  0     0  0
 24 23  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 20  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
  6  8  1  0     0  0
 21 10  1  0     0  0
 33 35  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
5.22184874961636

$$$$

          11280715452D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
   -1.5625    2.6083    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.7792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5625    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3833    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -1.9417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625    3.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2708    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 20  1  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
  5 14  1  6     0  0
 15  4  2  0     0  0
 16 11  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 11  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 22 20  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.3767507096021

$$$$

  SciTegic01161211213D

 24 26  0  0  0  0            999 V2000
    6.3325   -6.5793    0.0000 N   0  0
    7.0450   -6.1650    0.0000 C   0  0
    7.7596   -6.5772    0.0000 C   0  0
    8.4716   -6.1636    0.0000 C   0  0
    8.4695   -5.3386    0.0000 C   0  0
    7.7495   -4.9289    0.0000 C   0  0
    7.0405   -5.3448    0.0000 C   0  0
    9.1814   -4.9233    0.0000 S   0  0
    9.8927   -4.5041    0.0000 N   0  0
    9.5983   -5.6343    0.0000 O   0  0
    8.7632   -4.2132    0.0000 O   0  0
    2.0492   -6.5933    0.0000 C   0  0
    2.0480   -7.4197    0.0000 C   0  0
    2.7621   -7.8322    0.0000 C   0  0
    2.7603   -6.1809    0.0000 C   0  0
    3.4749   -6.5896    0.0000 C   0  0
    3.4783   -7.4172    0.0000 C   0  0
    4.1928   -7.8258    0.0000 O   0  0
    4.9085   -7.4113    0.0000 C   0  0
    4.9051   -6.5838    0.0000 C   0  0
    4.1861   -6.1706    0.0000 C   0  0
    5.6234   -7.8215    0.0000 O   0  0
    5.6176   -6.1695    0.0000 C   0  0
    5.6150   -5.3454    0.0000 O   0  0
  1  2  1  0
 12 13  2  0
  6  7  2  0
 13 14  1  0
 14 17  2  0
  7  2  1  0
 16 15  2  0
 15 12  1  0
 16 17  1  0
  3  4  1  0
  5  8  1  0
  8  9  1  0
  4  5  2  0
  8 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  2  3  2  0
 19 22  2  0
  8 11  2  0
 20 23  1  0
 23  1  1  0
  5  6  1  0
 23 24  2  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.13076828026902

$$$$

  SciTegic04151115542D

 27 29  0  0  0  0            999 V2000
    1.8255   -3.9252    0.0000 C   0  0
    1.0002   -3.9198    0.0000 C   0  0
    0.5848   -4.6307    0.0000 C   0  0
    0.9935   -5.3476    0.0000 C   0  0
    1.8219   -5.3489    0.0000 C   0  0
    2.2337   -4.6373    0.0000 C   0  0
    3.0608   -4.6391    0.0000 S   0  0
    3.4728   -5.3562    0.0000 N   0  0
    3.2708   -3.8347    0.0000 O   0  0
    3.8848   -4.6368    0.0000 O   0  0
   -0.2418   -4.6237    0.0000 N   0  0
   -0.9580   -4.2097    0.0000 C   0  0
   -1.6746   -4.6226    0.0000 N   0  0
   -0.9573   -3.3826    0.0000 O   0  0
   -2.3906   -4.2085    0.0000 C   0  0
   -3.1031   -4.6218    0.0000 C   0  0
   -2.3911   -3.3814    0.0000 C   0  0
   -1.6731   -2.9724    0.0000 C   0  0
   -1.6733   -2.1460    0.0000 C   0  0
   -2.3904   -1.7322    0.0000 C   0  0
   -3.1088   -2.1506    0.0000 C   0  0
   -3.1051   -2.9755    0.0000 C   0  0
   -3.8150   -4.2088    0.0000 C   0  0
   -4.5270   -4.6214    0.0000 C   0  0
   -4.5258   -5.4460    0.0000 C   0  0
   -3.8066   -5.8562    0.0000 C   0  0
   -3.0975   -5.4412    0.0000 C   0  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 16 15  1  0
  7  8  1  0
 15 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  3 11  1  0
 16 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 16  1  0
M  END

><pIC50 value against TTDS00306>
5.42887372291569

><pIC50 value against TTDR01224>
7.08092190762393

$$$$

  SciTegic02271217242D

 24 26  0  0  0  0            999 V2000
    0.7117   -7.0539    0.0000 O   0  0
    0.3039   -6.3423    0.0000 S   0  0
   -0.1086   -7.0513    0.0000 O   0  0
   -3.2766   -5.1104    0.0000 C   0  0
   -3.2778   -5.9368    0.0000 C   0  0
   -2.5637   -6.3492    0.0000 C   0  0
   -2.5655   -4.6982    0.0000 C   0  0
   -1.8512   -5.1068    0.0000 C   0  0
   -1.8477   -5.9389    0.0000 C   0  0
   -1.1294   -6.3497    0.0000 C   0  0
   -0.4099   -5.9330    0.0000 N   0  0
   -0.4133   -5.1009    0.0000 C   0  0
   -1.1362   -4.6855    0.0000 C   0  0
   -1.1254   -7.1701    0.0000 C   0  0
   -1.8396   -7.5836    0.0000 C   0  0
   -1.8377   -8.4067    0.0000 C   0  0
   -1.1223   -8.8177    0.0000 C   0  0
   -0.4075   -8.3992    0.0000 C   0  0
   -0.4129   -7.5774    0.0000 C   0  0
    1.0173   -5.9291    0.0000 N   0  0
   -3.9903   -4.6986    0.0000 O   0  0
   -4.7038   -5.1108    0.0000 C   0  0
   -1.1153   -9.6457    0.0000 C   0  0
   -1.1119  -10.4697    0.0000 N   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
  9 10  1  0
 23 24  3  0
 17 23  1  0
M  END

><pIC50 value against TTDS00306>
7.04095860767891

><pIC50 value against TTDR01224>
6.00217691925427

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.7000   -5.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4667   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4250   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -5.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.6792    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  8  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15 21  2  0     0  0
 16 20  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19 17  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
  6  5  1  0     0  0
 23 22  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.07314329105031

$$$$

          03140815512D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   21.2071   -2.9044    0.0000 N   0  0  0  0  0  0           0  0  0
   20.9904   -3.7002    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6804   -4.1522    0.0000 S   0  0  0  0  0  0           0  0  0
   22.3235   -3.6357    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0309   -2.8646    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2190   -3.9928    0.0000 N   0  0  0  0  0  0           0  0  0
   23.0333   -4.0458    0.0000 S   0  0  0  0  0  0           0  0  0
   19.5000   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4987   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7862   -3.9928    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0711   -3.5815    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3573   -3.9951    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6421   -3.5838    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6399   -2.7582    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9256   -2.3469    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2108   -2.7606    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2148   -3.5899    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9296   -3.9974    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5024   -4.0061    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7858   -3.5973    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.57348873863543

><pIC50 value against TTDR01224>
5.06854212931099

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 40  0     0  0            999 V2000
    6.8917  -13.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875  -13.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3125  -10.1792    0.0000 N   0  3  0  0  0  0           0  0  0
    6.1125  -13.2792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6167  -12.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792  -12.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042  -15.3125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0917  -11.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9000  -12.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3125  -11.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125  -11.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875  -12.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917  -11.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -14.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875  -12.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042  -16.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    2.7417  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875  -15.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042  -14.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5000  -15.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875  -13.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667  -12.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333  -11.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917  -13.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -9.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417  -10.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625  -11.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292  -11.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250  -12.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458  -11.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292  -12.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583  -11.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375  -12.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583  -12.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 15  1  0     0  0
 13 20  1  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  7  1  0     0  0
 20 29  1  0     0  0
 21  7  2  0     0  0
 22  7  2  0     0  0
 23  7  2  0     0  0
 24  2  1  0     0  0
 25 14  1  0     0  0
 26 12  1  0     0  0
 27 14  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 25  1  0     0  0
 31 10  1  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 34  1  0     0  0
 38 33  2  0     0  0
 39 38  1  0     0  0
  8  5  2  0     0  0
 16 12  2  0     0  0
 37 39  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

  SciTegic05161214222D

 60 62  0  0  0  0            999 V2000
    3.3067   -4.0538    0.0000 C   0  0
    3.3055   -4.8812    0.0000 C   0  0
    4.0203   -5.2940    0.0000 C   0  0
    4.7368   -4.8807    0.0000 C   0  0
    4.7339   -4.0502    0.0000 C   0  0
    4.0185   -3.6410    0.0000 C   0  0
    5.4519   -5.2921    0.0000 S   0  0
    6.1657   -4.8784    0.0000 N   0  0
    5.0331   -6.0038    0.0000 O   0  0
    5.8581   -6.0038    0.0000 O   0  0
    1.1632   -3.6418    0.0000 N   0  0
    0.4488   -4.0545    0.0000 C   0  0
   -0.2658   -3.6421    0.0000 N   0  0
    0.4490   -4.8795    0.0000 S   0  0
   -0.2660   -2.8171    0.0000 C   0  0  2  0  0  0
    1.8777   -4.0541    0.0000 C   0  0
    2.5921   -3.6415    0.0000 C   0  0
    0.4538   -2.3995    0.0000 O   0  0
    0.4565   -1.5799    0.0000 C   0  0  1  0  0  0
   -0.2568   -1.1618    0.0000 C   0  0  2  0  0  0
   -0.9752   -1.5727    0.0000 C   0  0  1  0  0  0
   -0.9763   -2.4017    0.0000 C   0  0  1  0  0  0
   -1.6947   -2.8098    0.0000 O   0  0
   -1.6891   -1.1568    0.0000 O   0  0
   -0.2565   -0.3368    0.0000 O   0  0
    1.1704   -1.1671    0.0000 C   0  0
    1.8840   -1.5834    0.0000 O   0  0
   -2.4080   -2.3971    0.0000 C   0  0
   -3.1223   -2.8052    0.0000 O   0  0
   -2.4030   -1.5721    0.0000 C   0  0
   -1.6852   -0.3318    0.0000 C   0  0
    1.8796   -2.4084    0.0000 C   0  0
    2.5932   -2.8247    0.0000 C   0  0
    1.1657   -2.8171    0.0000 O   0  0
   -0.9673    0.0773    0.0000 O   0  0
   -2.3990    0.0800    0.0000 C   0  0
    0.4616    0.0718    0.0000 C   0  0  2  0  0  0
    1.1697   -0.3433    0.0000 O   0  0
    1.8845    0.0643    0.0000 C   0  0  1  0  0  0
    1.8913    0.8856    0.0000 C   0  0  1  0  0  0
    1.1779    1.3052    0.0000 C   0  0  1  0  0  0
    0.4578    0.8952    0.0000 C   0  0  1  0  0  0
   -0.2566    1.3104    0.0000 O   0  0
    1.1824    2.1302    0.0000 O   0  0
    2.6075    1.2943    0.0000 O   0  0
    2.5958   -0.3561    0.0000 C   0  0
    2.5908   -1.1811    0.0000 O   0  0
   -0.2543    0.4843    0.0000 H   0  0
   -0.2542    2.1354    0.0000 C   0  0
   -0.9675    2.5500    0.0000 C   0  0
    0.4614    2.5458    0.0000 O   0  0
    1.8991    2.5388    0.0000 C   0  0
    1.9036    3.3638    0.0000 O   0  0
    2.6113    2.1224    0.0000 C   0  0
    3.3199    0.8782    0.0000 C   0  0
    4.0364    1.2871    0.0000 O   0  0
    3.3157    0.0532    0.0000 C   0  0
    3.3028   -1.5979    0.0000 C   0  0
    3.2978   -2.4229    0.0000 O   0  0
    4.0197   -1.1897    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 18  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 21 24  1  1
 20 25  1  6
 19 26  1  1
 26 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 24 31  1  0
 27 32  1  0
 32 33  1  0
 32 34  2  0
 31 35  2  0
 31 36  1  0
 37 25  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  1
 39 46  1  1
 46 47  1  0
 37 48  1  6
  3  4  2  0
 43 49  1  0
 11 16  1  0
 49 50  1  0
  7  8  1  0
 49 51  2  0
 16 17  1  0
 44 52  1  0
 17  1  1  0
 52 53  2  0
 52 54  1  0
  7  9  2  0
 45 55  1  0
  4  5  1  0
 55 56  2  0
  7 10  2  0
 55 57  1  0
  2  3  1  0
 47 58  1  0
  5  6  2  0
 58 59  2  0
 11 12  1  0
 58 60  1  0
M  END

><pIC50 value against TTDS00306>
8.06048074738138

><pIC50 value against TTDR01224>
5.42365864979421

$$$$

  SciTegic01181116592D

 40 44  0  0  0  0            999 V2000
    6.9652  -26.1916    0.0000 C   0  0
    6.9641  -27.0190    0.0000 C   0  0
    7.6789  -27.4319    0.0000 C   0  0
    8.3953  -27.0185    0.0000 C   0  0
    8.3925  -26.1880    0.0000 C   0  0
    7.6771  -25.7789    0.0000 C   0  0
    7.6751  -24.9539    0.0000 N   0  0
    8.3411  -24.4670    0.0000 C   0  0
    8.0843  -23.6831    0.0000 C   0  0
    7.2588  -23.6856    0.0000 C   0  0
    7.0063  -24.4710    0.0000 C   0  0
    9.1265  -24.7196    0.0000 C   0  0
    8.4914  -22.9655    0.0000 C   0  0
    9.3164  -22.9593    0.0000 N   0  0
    8.0735  -22.2542    0.0000 O   0  0
    7.6787  -28.2569    0.0000 S   0  0
    8.3931  -28.6695    0.0000 N   0  0
    6.8750  -28.4667    0.0000 O   0  0
    7.4583  -29.0500    0.0000 O   0  0
    6.2967  -24.8900    0.0000 C   0  0
    5.5794  -24.4802    0.0000 C   0  0
    5.5946  -26.1301    0.0000 C   0  0
    6.3031  -25.7116    0.0000 C   0  0
    9.7235  -22.2418    0.0000 C   0  0
   10.5485  -22.2356    0.0000 C   0  0
   10.9556  -21.5180    0.0000 C   0  0
   11.7806  -21.5118    0.0000 N   0  0
   12.1939  -22.2225    0.0000 C   0  0
   13.0153  -22.2183    0.0000 C   0  0
   13.4263  -21.5025    0.0000 O   0  0
   13.0097  -20.7893    0.0000 C   0  0
   12.1821  -20.7919    0.0000 C   0  0
    4.8726  -25.7222    0.0000 C   0  0
    4.8719  -24.8986    0.0000 C   0  0
    4.1626  -26.1359    0.0000 C   0  0
    3.4457  -25.7253    0.0000 C   0  0
    2.7338  -26.1407    0.0000 C   0  0
    2.7376  -26.9666    0.0000 C   0  0
    3.4592  -27.3752    0.0000 C   0  0
    4.1681  -26.9575    0.0000 C   0  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 34  1  0
 10 11  2  0
 33 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 27 28  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
  3 16  1  0
 33 34  2  0
 16 17  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 16 18  2  0
 37 38  2  0
  2  3  1  0
 38 39  1  0
 16 19  2  0
 39 40  2  0
 40 35  1  0
 33 35  1  0
M  END

><pIC50 value against TTDS00306>
6.24108810760203

><pIC50 value against TTDR01224>
5.40627100129209

$$$$

          11280715072D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.7708   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.3208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7833   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3333    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125    1.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -4.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6500   -4.1667    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1750   -5.8625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6792   -5.8125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0750   -2.1542    0.0000 F   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7 18  1  0     0  0
  8  4  2  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 13  1  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.5292    0.4208    0.0000 N   0  3  0  0  0  0           0  0  0
    9.8417    0.3958    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0875   -2.6125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1167    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    9.8542    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6792    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9 19  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 21  1  0     0  0
 20 22  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
  7  6  1  0     0  0
 20  9  1  0     0  0
 27 29  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
5.15490195998574

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 28  0     0  0            999 V2000
    5.2542   -5.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9750   -5.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9292   -6.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2125   -7.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -2.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8917   -7.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -5.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -6.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6167   -5.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3292   -6.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5167   -6.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8125   -7.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -7.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5167   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -7.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2667   -7.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0875   -8.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5667   -4.4167    0.0000 F   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  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 24  1  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  5  2  0     0  0
 15  5  2  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23  9  1  0     0  0
 24 23  2  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28 11  1  0     0  0
  8 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0087739243075

><pIC50 value against TTDR01224>
5.97061622231479

$$$$

          11280715312D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -4.6542    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 16  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

  CDK    6/4/10,11:42

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.5204   -7.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955   -7.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854   -7.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -7.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -7.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -8.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854   -8.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -8.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -7.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -9.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -8.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -9.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354  -10.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -7.9673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6955   -6.5407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2  7  2  0  0  0  0 
  1  8  2  0  0  0  0 
  1  9  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
  6 10  1  0  0  0  0 
  5 14  1  0  0  0  0 
  3 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.42021640338319

><pIC50 value against TTDR01224>
6.36653154442041

$$$$

          11280714582D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    4.7417   -1.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6125    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  1  2  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7 16  2  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  2  2  0     0  0
 11  6  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 15  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
6.36151074304536

$$$$

          11280715552D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -0.4372   -1.7039    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2786   -1.2914    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9903   -1.7039    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9903   -2.5289    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6682   -3.0010    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2786   -2.9414    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4372   -2.5289    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6791   -3.8268    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4708   -4.0664    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9422   -3.3865    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4403   -2.7290    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7670   -3.3676    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1957   -4.0725    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0205   -4.0536    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4492   -4.7585    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4166   -3.3299    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0510   -5.4821    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4790   -6.1865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3047   -6.1681    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7004   -5.4393    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2701   -4.7379    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7343   -6.8723    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1417   -7.5834    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4444   -6.4524    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0271   -7.2971    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2796   -3.7640    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1525   -2.9422    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1515   -1.2911    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1512   -0.4661    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2796   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9956   -0.0530    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4326   -0.0576    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4303    0.7638    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1427    1.1804    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8592    0.7695    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8632   -0.0582    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5741   -0.4679    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5729    1.1852    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1393    2.0058    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2828    1.1715    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9924    0.7578    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
  8  9  2  0     0  0
 22 24  2  0     0  0
 22 25  2  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  5  8  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
  6 26  1  6     0  0
 11  5  1  0     0  0
  7 27  1  1     0  0
  3  4  1  0     0  0
  1 28  1  6     0  0
  4  5  1  1     0  0
 29 28  1  6     0  0
  4  6  1  0     0  0
  2 30  1  1     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 29 32  1  0     0  0
  1  7  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 29 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 14 16  2  0     0  0
 36 37  1  6     0  0
 15 17  2  0     0  0
 35 38  1  1     0  0
 17 18  1  0     0  0
 34 39  1  6     0  0
 18 19  2  0     0  0
 33 40  1  1     0  0
 19 20  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR01224>
5.45593195564972

$$$$

          11280715552D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -0.2872   -1.7914    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4286   -1.3789    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1403   -1.7914    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1403   -2.6164    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8182   -3.0885    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4286   -3.0289    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2872   -2.6164    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8291   -3.9143    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6208   -4.1539    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0922   -3.4740    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5903   -2.8165    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9170   -3.4551    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3457   -4.1600    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1705   -4.1411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5992   -4.8460    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5666   -3.4174    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2010   -5.5696    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6290   -6.2740    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4547   -6.2556    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8504   -5.5268    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4201   -4.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8843   -6.9598    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2917   -7.6709    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5944   -6.5399    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1771   -7.3846    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4296   -3.8515    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0025   -3.0297    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0015   -1.3786    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0012   -0.5536    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4296   -0.5527    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1456   -0.1405    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2826   -0.1451    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2803    0.6763    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9927    1.0929    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7092    0.6820    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7132   -0.1457    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4241   -0.5554    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4229    1.0977    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9893    1.9183    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4328    1.0840    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1424    0.6703    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
  8  9  2  0     0  0
 22 24  2  0     0  0
 22 25  2  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  5  8  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
  6 26  1  6     0  0
 11  5  1  0     0  0
  7 27  1  1     0  0
  3  4  1  0     0  0
  1 28  1  6     0  0
  4  5  1  1     0  0
 29 28  1  6     0  0
  4  6  1  0     0  0
  2 30  1  1     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 29 32  1  0     0  0
  1  7  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 29 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 14 16  2  0     0  0
 36 37  1  6     0  0
 15 17  2  0     0  0
 35 38  1  1     0  0
 17 18  1  0     0  0
 34 39  1  6     0  0
 18 19  2  0     0  0
 33 40  1  1     0  0
 19 20  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.57348873863543

><pIC50 value against TTDR01224>
5.02227639471115

$$$$

          11280715242D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.1417   -0.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.4167    0.0000 I   0  0  0  0  0  0           0  0  0
    3.2875   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875   -5.8875    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 14  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13  2  1  0     0  0
 14 13  2  0     0  0
 15  7  2  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20 10  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.22914798835786

$$$$

  SciTegic05161214222D

 40 41  0  0  0  0            999 V2000
    1.9925  -13.1581    0.0000 C   0  0
    1.9913  -13.9855    0.0000 C   0  0
    2.7062  -14.3984    0.0000 C   0  0
    3.4226  -13.9850    0.0000 C   0  0
    3.4197  -13.1545    0.0000 C   0  0
    2.7044  -12.7454    0.0000 C   0  0
    4.1377  -14.3964    0.0000 S   0  0
    4.8515  -13.9828    0.0000 N   0  0
    3.7189  -15.1082    0.0000 O   0  0
    4.5439  -15.1082    0.0000 O   0  0
    0.5632  -11.5085    0.0000 N   0  0
   -0.1512  -11.9211    0.0000 C   0  0
   -0.8658  -11.5088    0.0000 N   0  0
   -0.1510  -12.7461    0.0000 S   0  0
   -0.8660  -10.6838    0.0000 C   0  0  2  0  0  0
   -0.1482  -10.2671    0.0000 O   0  0
   -0.1464   -9.4457    0.0000 C   0  0  1  0  0  0
   -0.8591   -9.0295    0.0000 C   0  0  1  0  0  0
   -1.5753   -9.4409    0.0000 C   0  0  1  0  0  0
   -1.5788  -10.2685    0.0000 C   0  0  1  0  0  0
   -2.2949  -10.6781    0.0000 O   0  0
   -2.2885   -9.0261    0.0000 O   0  0
   -0.8562   -8.2045    0.0000 O   0  0
    0.5695   -9.0357    0.0000 C   0  0
    1.2825   -9.4507    0.0000 O   0  0
   -3.0077  -10.2627    0.0000 C   0  0
   -3.7238  -10.6724    0.0000 O   0  0
   -3.0044   -9.4378    0.0000 C   0  0
   -2.2859   -8.2011    0.0000 C   0  0
    1.2796  -10.2757    0.0000 C   0  0
    1.9926  -10.6907    0.0000 O   0  0
    0.5637  -10.6857    0.0000 C   0  0
   -0.1403   -7.7945    0.0000 C   0  0
   -0.1374   -6.9695    0.0000 O   0  0
    0.5727   -8.2095    0.0000 C   0  0
   -1.5701   -7.7909    0.0000 O   0  0
   -2.9990   -7.7864    0.0000 C   0  0
    1.2777  -11.9208    0.0000 N   0  0
    1.2779  -12.7458    0.0000 C   0  0
    0.5636  -13.1585    0.0000 O   0  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  1
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 21 26  1  0
  1  2  2  0
 26 27  2  0
 12 14  2  0
 26 28  1  0
  4  7  1  0
 22 29  1  0
 15 13  1  1
 25 30  1  0
 15 16  1  0
 30 31  2  0
  3  4  2  0
 30 32  1  0
  7  8  1  0
 23 33  1  0
 33 34  2  0
  7  9  2  0
 33 35  1  0
  4  5  1  0
 29 36  2  0
 15 20  1  0
 29 37  1  0
 16 17  1  0
 11 38  1  0
 17 18  1  0
 38 39  1  0
 39  1  1  0
 18 19  1  0
 39 40  2  0
M  END

><pIC50 value against TTDS00306>
8.06550154875643

><pIC50 value against TTDR01224>
5.19314197048118

$$$$

  SciTegic07111214002D

 47 47  0  0  0  0            999 V2000
   14.3168   -3.0544    0.0000 C   0  0
   -0.2688   -3.8952    0.0000 C   0  0
    0.3832   -3.3862    0.0000 S   0  0
   13.6648   -2.5568    0.0000 S   0  0
   12.9955   -3.0372    0.0000 C   0  0
    1.0525   -3.8666    0.0000 C   0  0
   15.1233   -2.8313    0.0000 S   0  0
   -1.0753   -3.6550    0.0000 S   0  0
   -0.0114   -4.6503    0.0000 N   0  0
   14.0708   -3.8152    0.0000 N   0  0
   12.2748   -2.6312    0.0000 N   0  0
    1.7732   -3.4662    0.0000 N   0  0
    0.8065   -4.6389    0.0000 N   0  0
   13.2529   -3.8094    0.0000 N   0  0
    2.4881   -3.8780    0.0000 C   0  0
   11.5713   -3.0430    0.0000 C   0  0
   15.3464   -3.6264    0.0000 O   0  0
   14.8945   -2.0249    0.0000 O   0  0
   -0.8408   -2.8656    0.0000 O   0  0
   -1.2984   -4.4614    0.0000 O   0  0
   10.9306   -5.4281    0.0000 C   0  0
    4.6389   -5.1365    0.0000 C   0  0
   15.9240   -2.5968    0.0000 N   0  0
   -1.8703   -3.4319    0.0000 N   0  0
   10.5588   -4.0554    0.0000 N   0  0
    3.9295   -3.8952    0.0000 N   0  0
    2.4767   -4.7075    0.0000 O   0  0
   10.9879   -2.4596    0.0000 O   0  0
    3.2089   -3.4720    0.0000 C   0  0
   11.3596   -3.8437    0.0000 C   0  0
    5.3537   -4.7247    0.0000 O   0  0
   11.7257   -5.2165    0.0000 O   0  0
    3.9181   -4.7189    0.0000 C   0  0
   10.3472   -4.8562    0.0000 C   0  0
   12.7553   -4.4787    0.0000 C   0  0
    1.2927   -5.3023    0.0000 C   0  0
   10.7133   -6.2289    0.0000 O   0  0
    4.6331   -5.9715    0.0000 O   0  0
    8.4425   -3.8952    0.0000 O   0  0
    6.1832   -3.8952    0.0000 O   0  0
    4.6503   -3.4834    0.0000 C   0  0
    9.9868   -3.4834    0.0000 C   0  0
    5.4738   -3.4834    0.0000 C   0  0
    9.1632   -3.4834    0.0000 C   0  0
    6.9038   -3.4834    0.0000 C   0  0
    7.7275   -3.4834    0.0000 C   0  0
    6.7184   -8.0738    0.0000 Zn  0  0
  2  3  1  0
  3  6  1  0
  4  1  1  0
  5  4  1  0
  6 12  2  0
  7  1  1  0
  8  2  1  0
  9 13  1  0
 10  1  2  0
 11  5  2  0
 12 15  1  0
 13  6  1  0
 14 10  1  0
 15 29  1  0
 16 11  1  0
 17  7  2  0
 18  7  2  0
 19  8  2  0
 20  8  2  0
 21 34  1  0
 22 33  1  0
 23  7  1  0
 24  8  1  0
 25 30  1  0
 26 41  1  0
 27 15  2  0
 28 16  2  0
 29 26  1  0
 30 16  1  0
 31 22  2  0
 32 21  2  0
 33 26  1  0
 34 25  1  0
 35 14  1  0
 36 13  1  0
 37 21  1  0
 38 22  1  0
 39 44  1  0
 40 45  1  0
 41 43  1  0
 42 25  1  0
 43 40  1  0
 44 42  1  0
 45 46  1  0
 46 39  1  0
 14  5  1  0
  2  9  2  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
7.49485002168009

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.8167   -0.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.5542    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  2  0     0  0
  5  6  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12 18  2  0     0  0
 13 15  2  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 10  2  0     0  0
 17 14  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
 20 17  2  0     0  0
 21  5  1  0     0  0
 13 16  1  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR01224>
6.61083391563547

$$$$

          08180812492D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    5.4696  -20.2169    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2529  -21.0127    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9429  -21.4647    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5860  -20.9482    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2934  -20.1771    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7418  -19.4879    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5665  -19.5358    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0185  -18.8465    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6469  -18.1089    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8188  -18.0649    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3705  -18.7549    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0980  -17.4182    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5042  -16.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8028  -17.8471    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3932  -16.9895    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4815  -21.3053    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8456  -20.7801    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0769  -21.0695    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9403  -21.8835    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5788  -22.4074    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3539  -22.1173    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4398  -20.5453    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1686  -22.1692    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0574  -22.9862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7101  -23.4908    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2941  -23.2992    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4411  -23.2188    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0511  -23.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8371  -23.5238    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750  -24.5803    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9927  -22.6357    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8175  -22.6180    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2145  -21.8948    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2453  -23.3234    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5752  -19.7315    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6673  -20.8350    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3477  -19.4419    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 18 22  1  1     0  0
 11  6  1  0     0  0
 19 23  1  6     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 24 26  2  0     0  0
 20 27  1  1     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  6  7  2  0     0  0
 28 29  1  0     0  0
 12 14  2  0     0  0
 28 30  2  0     0  0
  2  3  1  0     0  0
 21 31  1  6     0  0
 12 15  2  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 16  2  1  1     0  0
 32 34  2  0     0  0
 16 17  1  0     0  0
 22 35  1  0     0  0
  3  4  2  0     0  0
 22 36  2  0     0  0
  8  9  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.31875876262441

$$$$

  CDK    9/16/09,9:58

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.0508    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    1.7511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    1.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -1.9609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352   -2.7870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591   -0.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.5135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  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 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 13  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 16 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 22  1  0  0  0  0 
  4 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
5.76955107862173

$$$$

  SciTegic12011113542D

 25 26  0  0  0  0            999 V2000
    3.5919  -19.7294    0.0000 O   0  0
    3.1807  -20.4446    0.0000 S   0  0
    4.0057  -20.4431    0.0000 O   0  0
    1.0612  -19.1787    0.0000 C   0  0
    1.0437  -20.0039    0.0000 C   0  0
    1.7510  -20.4270    0.0000 C   0  0
    2.4726  -20.0253    0.0000 C   0  0
    2.4825  -19.1961    0.0000 C   0  0
    1.7745  -18.7767    0.0000 C   0  0
    3.1700  -21.2725    0.0000 N   0  0
    0.3354  -18.7605    0.0000 N   0  0
   -1.8038  -20.0091    0.0000 N   0  0
   -1.0859  -20.4204    0.0000 C   0  0
   -0.3729  -20.0045    0.0000 N   0  0
   -0.3765  -19.1774    0.0000 C   0  0
   -1.0991  -18.7679    0.0000 N   0  0
   -1.8091  -19.1862    0.0000 C   0  0
   -2.5267  -18.7792    0.0000 N   0  0
   -3.2380  -19.1971    0.0000 C   0  0
   -3.9556  -18.7900    0.0000 C   0  0
   -3.2318  -20.0221    0.0000 C   0  0
   -3.9431  -20.4400    0.0000 O   0  0
   -4.6669  -19.2080    0.0000 O   0  0
   -3.9619  -17.9651    0.0000 O   0  0
   -1.0828  -21.2454    0.0000 Cl  0  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 20 23  1  0
 20 24  2  0
  6  7  2  0
 13 25  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.38510278396687

><pIC50 value against TTDR01224>
6.96257350205938

$$$$

  SciTegic01161211252D

 18 19  0  0  0  0            999 V2000
   13.8861   -8.2750    0.0000 C   0  0
   13.8849   -9.1023    0.0000 N   0  0
   14.5997   -9.5152    0.0000 C   0  0
   15.3162   -9.1019    0.0000 C   0  0
   15.3133   -8.2713    0.0000 C   0  0
   14.5979   -7.8622    0.0000 C   0  0
   16.0262   -7.8561    0.0000 S   0  0
   16.0313   -9.5132    0.0000 S   0  0
   16.7451   -9.0996    0.0000 N   0  0
   15.6125  -10.2250    0.0000 O   0  0
   16.4375  -10.2250    0.0000 O   0  0
   16.0231   -7.0311    0.0000 C   0  0
   16.7378   -6.6208    0.0000 N   0  3
   16.7350   -5.7966    0.0000 C   0  0
   16.0185   -5.3859    0.0000 C   0  0
   15.3032   -5.8055    0.0000 C   0  0
   15.3095   -6.6284    0.0000 C   0  0
   17.4525   -7.0329    0.0000 O   0  5
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
M  CHG  2  13   1  18  -1
M  END

><pIC50 value against TTDS00306>
7.07314329105031

><pIC50 value against TTDR01224>
5.1180450286604

$$$$

          11280715362D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.7625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -4.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0375   -5.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5292   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -9.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8250   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -9.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -4.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0375   -8.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -7.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542  -12.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2292   -6.9417    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  1  2  0     0  0
  6  5  1  0     0  0
  7 12  2  0     0  0
  8 25  1  0     0  0
  9  4  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 12  1  0     0  0
 19  2  1  0     0  0
 20 11  2  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 24  1  0     0  0
 24 18  2  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
  4  6  2  0     0  0
 10  7  1  0     0  0
 23 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    0.6917   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1750   -1.6167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6625   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -2.4667    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
    2.5542   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.1667    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13 23  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 13  2  0     0  0
 18 20  1  0     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 19  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
6.55284196865778

$$$$

  SciTegic05161214222D

 26 27  0  0  0  0            999 V2000
   11.8775  -22.8398    0.0000 N   0  0
   11.1723  -23.2677    0.0000 C   0  0
   10.4490  -22.8709    0.0000 N   0  0
   11.1903  -24.0924    0.0000 S   0  0
   10.4311  -22.0461    0.0000 C   0  0  2  0  0  0
   11.1398  -21.6141    0.0000 O   0  0
   11.1239  -20.7929    0.0000 C   0  0  1  0  0  0
   10.4023  -20.3921    0.0000 C   0  0  1  0  0  0
    9.6953  -20.8189    0.0000 C   0  0  1  0  0  0
    9.7096  -21.6463    0.0000 C   0  0  1  0  0  0
    9.0024  -22.0712    0.0000 O   0  0
    8.9733  -20.4196    0.0000 O   0  0
   10.3875  -19.5674    0.0000 O   0  0
   11.8307  -20.3676    0.0000 C   0  0
   12.5525  -20.7672    0.0000 O   0  0
   13.3062  -22.8181    0.0000 C   0  0
   14.0279  -23.2227    0.0000 C   0  0
   14.7369  -22.8001    0.0000 C   0  0
   14.7256  -21.9731    0.0000 C   0  0
   13.9993  -21.5705    0.0000 C   0  0
   13.2931  -21.9954    0.0000 C   0  0
   15.4335  -21.5495    0.0000 S   0  0
   15.4206  -20.7247    0.0000 N   0  0
   15.8505  -22.2623    0.0000 O   0  0
   16.2529  -21.5421    0.0000 O   0  0
   12.5978  -23.2408    0.0000 C   0  0
  8 13  1  1
  2  4  2  0
  7 14  1  1
 14 15  1  0
  5  3  1  1
  5 10  1  0
 16 17  2  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  5  6  1  0
 19 22  1  0
 10 11  1  6
 22 23  1  0
  2  3  1  0
 22 24  2  0
  9 12  1  1
 22 25  2  0
  1  2  1  0
 16 26  1  0
 26  1  1  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
5.19246497193115

$$$$

  Mrv0541 04051115152D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END

><pIC50 value against TTDS00306>
6.69897000433602

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.1167   -3.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2375   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7667    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7125   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.0458    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6042   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -5.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3000   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -6.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -5.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.1792    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  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  4  1  0     0  0
 20  3  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  6  1  0     0  0
 24  8  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27 11  2  0     0  0
 28 12  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
  7  8  2  0     0  0
 30 28  1  0     0  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00306>
7.13076828026902

><pIC50 value against TTDR01224>
6.89619627904404

$$$$

  CDK    9/16/09,9:19

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.6792    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    1.3781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -1.0935    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109   -1.9221    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 16  1  0  0  0  0 
  5  8  1  1  0  0  0 
 11 17  1  0  0  0  0 
  1  6  1  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 12 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.2518119729938

><pIC50 value against TTDR01224>
5.77728352885242

$$$$

          11280714582D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.6792    1.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8375   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -2.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9917   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.7750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8542    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 20  2  0     0  0
 13  1  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
  6 16  1  6     0  0
 17  7  2  0     0  0
 18  8  1  0     0  0
 19  8  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22  7  1  0     0  0
 23 16  1  0     0  0
  9 24  1  1     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 12 21  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.49485002168009

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.3000   -2.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3083   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2958   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -7.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -6.6417    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  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  3  2  0     0  0
 12  4  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 15  1  0     0  0
 18  5  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6

$$$$

  CDK    5/12/10,14:52

 21 22  0  0  0  0  0  0  0  0999 V2000
   20.2691   -8.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6544   -9.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4781   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9150   -8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5222   -7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6996   -7.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7396   -8.4198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2856   -9.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5498   -8.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2392   -7.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8739   -5.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2572   -4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454   -5.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7222   -6.1413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5432   -6.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9603   -6.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853   -6.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025   -7.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1931   -6.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0275   -7.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4446   -8.3466    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 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4  7  1  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 
 15 11  2  0  0  0  0 
  3  4  2  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 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR01224>
7.16749108729376

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
   -0.6208   -4.9917    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1083   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9250   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3125   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -3.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -5.5667    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  5  1  0     0  0
  5  6  1  0     0  0
  6 17  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  2  1  0     0  0
 17 16  2  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 11  2  0     0  0
 21 12  2  0     0  0
 22  7  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR01224>
6

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    0.0041   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8291   -2.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0859   -1.7284    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4166   -1.2417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2484   -1.7284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8717   -1.4744    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5923   -1.8761    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3005   -1.4529    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6048   -2.7010    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0211   -1.8546    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7293   -1.4313    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4499   -1.8330    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1581   -1.4098    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8787   -1.8115    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5869   -1.3882    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3075   -1.7899    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5744   -0.5633    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167   -1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7725   -1.6982    0.0000 S   0  0  0  0  0  0           0  0  0
   10.3175   -1.0805    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8984   -0.3713    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0945   -0.5508    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3133   -3.1805    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4758   -0.0050    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -1.0792    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9667   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1410   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1415   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -1.7250    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.9000   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0733   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0783   -2.5500    0.0000 O   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
  3  4  1  0     0  0
 16 18  2  0     0  0
 18 19  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
 10 11  1  0     0  0
  2 23  1  0     0  0
  1  2  1  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 20 25  1  0     0  0
  3  6  2  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
  5 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 29 31  2  0     0  0
  2  3  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

          11280715302D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    4.4750   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0542   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0750   -1.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4792   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1667   -1.1417    0.0000 S   0  0  3  0  0  0           0  0  0
   11.2500   -1.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0625   -0.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8542   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5375   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2500   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2167   -0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -0.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3042   -1.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -1.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2292   -0.1875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6500   -0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -1.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   11.8417   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -0.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6792   -0.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1375    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.6250    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 11  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10 30  2  0     0  0
 11 33  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  4  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 35  2  0     0  0
 30 37  1  0     0  0
 31  9  1  0     0  0
 32 34  1  0     0  0
 33 36  2  0     0  0
 34 31  2  0     0  0
 35 28  1  0     0  0
 36 31  1  0     0  0
 37 28  2  0     0  0
 29 10  1  0     0  0
 11 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.44369749923271

$$$$

  SciTegic01161211252D

 60 62  0  0  0  0            999 V2000
   14.3256  -17.7508    0.0000 C   0  0
   14.3245  -16.9234    0.0000 C   0  0
   15.0393  -16.5106    0.0000 C   0  0
   15.7557  -16.9239    0.0000 C   0  0
   15.7529  -17.7544    0.0000 C   0  0
   15.0375  -18.1636    0.0000 C   0  0
   13.6111  -18.1631    0.0000 C   0  0
   16.4709  -16.5125    0.0000 S   0  0
   17.1847  -16.9262    0.0000 N   0  0
   16.0521  -15.8008    0.0000 O   0  0
   16.8771  -15.8008    0.0000 O   0  0
   12.8967  -17.7505    0.0000 C   0  0
   12.1821  -18.1628    0.0000 N   0  0
   11.4676  -17.7505    0.0000 S   0  0
   10.7532  -18.1631    0.0000 C   0  0  2  0  0  0
   10.0372  -17.7437    0.0000 O   0  0
    9.3250  -18.1528    0.0000 C   0  0  1  0  0  0
    9.3209  -18.9782    0.0000 C   0  0  2  0  0  0
   10.0353  -19.3927    0.0000 C   0  0  1  0  0  0
   10.7538  -18.9819    0.0000 C   0  0  1  0  0  0
   11.4675  -19.3956    0.0000 O   0  0
    8.6050  -19.3881    0.0000 O   0  0
   10.0327  -20.2177    0.0000 O   0  0
    8.6119  -17.7378    0.0000 C   0  0
    9.3169  -20.6279    0.0000 C   0  0
    9.3143  -21.4529    0.0000 C   0  0
    8.6037  -20.2132    0.0000 O   0  0
   11.4661  -20.2206    0.0000 C   0  0
   12.1799  -20.6344    0.0000 C   0  0
   10.7509  -20.6319    0.0000 O   0  0
    8.6149  -16.9128    0.0000 O   0  0
    9.3308  -16.5028    0.0000 C   0  0
    9.3337  -15.6778    0.0000 C   0  0
   10.0438  -16.9179    0.0000 O   0  0
    7.8903  -18.9762    0.0000 C   0  0  2  0  0  0
    7.8973  -18.1464    0.0000 O   0  0
    7.1877  -17.7327    0.0000 C   0  0  1  0  0  0
    6.4700  -18.1404    0.0000 C   0  0  1  0  0  0
    6.4665  -18.9664    0.0000 C   0  0  1  0  0  0
    7.1807  -19.3846    0.0000 C   0  0  1  0  0  0
    7.1776  -20.2096    0.0000 O   0  0
    5.7579  -17.7239    0.0000 O   0  0
    5.7499  -19.3751    0.0000 O   0  0
    7.1923  -16.9078    0.0000 C   0  0
    5.7625  -16.8989    0.0000 C   0  0
    5.0503  -16.4824    0.0000 C   0  0
    6.4793  -16.4904    0.0000 O   0  0
    5.0376  -18.9589    0.0000 C   0  0
    4.3210  -19.3677    0.0000 C   0  0
    5.0419  -18.1339    0.0000 O   0  0
    6.4615  -20.6194    0.0000 C   0  0
    6.4584  -21.4444    0.0000 C   0  0
    5.7486  -20.2042    0.0000 O   0  0
    7.9108  -16.4934    0.0000 O   0  0
    7.8816  -15.6689    0.0000 C   0  0
    7.1529  -15.2820    0.0000 C   0  0
    8.5809  -15.2313    0.0000 O   0  0
    8.6000  -18.5583    0.0000 H   0  0
   11.8750  -17.0333    0.0000 O   0  0
   11.0500  -17.0333    0.0000 O   0  0
  1  7  1  0
 28 30  2  0
 15 14  1  1
 24 31  1  0
 15 16  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
  4  8  1  0
 32 34  2  0
 35 22  1  0
 35 36  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  6
 19 20  1  0
 38 42  1  1
  8 10  2  0
 39 43  1  1
 20 21  1  6
 37 44  1  1
  2  3  1  0
 42 45  1  0
 18 22  1  6
 45 46  1  0
  8 11  2  0
 45 47  2  0
 19 23  1  1
 43 48  1  0
  5  6  2  0
 48 49  1  0
 17 24  1  1
 48 50  2  0
  7 12  1  0
 41 51  1  0
 23 25  1  0
 51 52  1  0
  6  1  1  0
 51 53  2  0
 25 26  1  0
 44 54  1  0
 12 13  1  0
 54 55  1  0
 25 27  2  0
 55 56  1  0
  1  2  2  0
 55 57  2  0
 21 28  1  0
 35 58  1  6
 13 14  1  0
 14 59  2  0
 28 29  1  0
 14 60  2  0
M  END

><pIC50 value against TTDS00306>
7.25026368443094

><pIC50 value against TTDR01224>
5.46092390120722

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    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  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  7  8  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
7.07572071393812

$$$$

          11280715142D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.8542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    3.8958    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    3.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    3.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792    4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4125   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4250   -1.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4542   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3250   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9042   -4.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6250    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 22  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 25  1  0     0  0
 22 26  2  0     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
  6  7  1  0     0  0
 21 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6

$$$$

          11280715512D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   13.7747  -19.6456    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5661  -19.4126    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2215  -19.9194    0.0000 S   0  0  0  0  0  0           0  0  0
   15.8977  -19.4519    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6564  -18.6496    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8423  -18.6363    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6763  -19.7245    0.0000 S   0  0  3  0  0  0           0  0  0
   17.4765  -19.9335    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4356  -20.5136    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9171  -18.9355    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0618  -19.2253    0.0000 S   0  0  3  0  0  0           0  0  0
   12.3495  -18.8091    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3591  -17.9845    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6476  -17.5683    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9300  -17.9771    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9283  -18.8064    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6404  -19.2188    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2172  -17.5618    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5133  -17.1213    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7906  -18.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6485  -16.8585    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4794  -18.5138    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6419  -19.9355    0.0000 O   0  0  0  0  0  0           0  0  0
  6  2  2  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
 15 18  1  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 18 20  1  0     0  0
  7 10  2  0     0  0
 18 21  1  0     0  0
  5  6  1  0     0  0
 11 22  2  0     0  0
  1 11  1  0     0  0
 11 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.47108329972234

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    7.6917   -7.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    4.8292   -3.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3625   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4125   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    5.6542   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5375   -7.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8417   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -6.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2625   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2625   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 22  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19 11  1  0     0  0
 20  6  1  0     0  0
 21 11  2  0     0  0
 22 26  2  0     0  0
 23 27  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 25  2  0     0  0
 28  4  1  0     0  0
 29  5  1  0     0  0
 30 20  2  0     0  0
 31 20  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
  9  6  1  0     0  0
 34 36  1  0     0  0
 23  8  2  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDS00306>
7.4089353929735

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

          11280715072D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    7.1417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6292   -0.9625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.8917    0.9958    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9750   -0.1500    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5250   -4.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8167    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -4.5542    0.0000 O   0  5  0  0  0  0           0  0  0
    6.5167   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3500   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042    1.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  3  2  0     0  0
 13 27  2  0     0  0
 14  2  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21  9  2  0     0  0
 22  9  2  0     0  0
 23  4  1  0     0  0
 24 12  1  0     0  0
 25 11  1  0     0  0
 26 29  2  0     0  0
 27 28  1  0     0  0
 28 14  2  0     0  0
 29 14  1  0     0  0
 30 12  1  0     0  0
 31 11  2  0     0  0
 32 31  1  0     0  0
 33 24  2  0     0  0
 34 24  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 34  2  0     0  0
 38 35  1  0     0  0
 39 36  2  0     0  0
 40 33  1  0     0  0
 41 38  2  0     0  0
 42 37  1  0     0  0
  6 10  2  0     0  0
 26 13  1  0     0  0
 30 32  2  0     0  0
 39 41  1  0     0  0
 42 40  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.30715308072277

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
    1.8292  -11.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -8.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6750  -12.9375    0.0000 N   0  3  0  0  0  0           0  0  0
    2.5292  -10.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -9.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -8.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5292  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792  -13.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667  -12.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -10.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -12.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542  -12.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -13.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542  -12.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667  -10.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -9.5875    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -7.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -8.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1250  -11.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -8.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875  -12.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792  -11.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500  -13.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875  -12.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -9.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9542  -11.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -14.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000  -11.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  7  2  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9 12  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  2  2  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  2  2  0     0  0
 20  6  1  0     0  0
 21  6  2  0     0  0
 22  6  2  0     0  0
 23  6  2  0     0  0
 24  1  1  0     0  0
 25  2  1  0     0  0
 26 10  1  0     0  0
 27 11  2  0     0  0
 28 14  2  0     0  0
 29 26  2  0     0  0
 30  9  1  0     0  0
 31 11  1  0     0  0
 32 10  1  0     0  0
 33 29  1  0     0  0
  5  9  1  0     0  0
 27 29  1  0     0  0
M  CHG  2   3   1  20  -1
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    1.0375   -4.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5500   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -5.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3000   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -3.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -3.6250    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  5  1  0     0  0
  5  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 24  1  0     0  0
 11 25  1  0     0  0
 12 23  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 28  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 10  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

          11280715472D 1   1.00000     0.00000     0

  7  7  0     0  0            999 V2000
   -0.1625    0.5333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5708    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875    0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6208    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  5  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.03621217265444

><pIC50 value against TTDR01224>
5.14874165128093

$$$$

  SciTegic12011114242D

 28 31  0  0  0  0            999 V2000
   -5.6723   -9.6000    0.0000 C   0  0
   -5.6734  -10.4273    0.0000 N   0  0
   -4.9586  -10.8402    0.0000 C   0  0
   -4.9604   -9.1872    0.0000 C   0  0
   -4.2450   -9.5963    0.0000 C   0  0
   -4.2416  -10.4248    0.0000 C   0  0
   -3.5264  -10.8338    0.0000 S   0  0
   -2.8100  -10.4189    0.0000 N   0  0
   -3.5332   -9.1769    0.0000 N   0  0
   -2.8157   -9.5880    0.0000 C   0  0
   -2.1049   -9.1745    0.0000 C   0  0
   -2.1053   -8.3482    0.0000 C   0  0
   -2.8228   -7.9371    0.0000 C   0  0
   -3.5399   -8.3522    0.0000 C   0  0
   -2.0938  -10.8285    0.0000 C   0  0
   -2.0952  -11.6511    0.0000 C   0  0
   -1.3799  -12.0606    0.0000 C   0  0
   -0.6662  -11.6451    0.0000 N   0  0
   -0.6722  -10.8158    0.0000 C   0  0
   -1.3881  -10.4101    0.0000 C   0  0
   -3.9458  -11.5458    0.0000 O   0  0
   -3.1208  -11.5458    0.0000 O   0  0
   -4.2562   -7.9431    0.0000 O   0  0
   -4.2601   -7.1181    0.0000 C   0  0
   -1.3962   -9.5851    0.0000 S   0  0
   -0.6858   -9.1657    0.0000 N   0  0
   -2.2000   -9.7958    0.0000 O   0  0
   -1.8167   -8.8667    0.0000 O   0  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1  2  2  0
  8 15  1  0
  5  9  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8 10  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  5  4  2  0
  7 21  2  0
  4  1  1  0
  7 22  2  0
  5  6  1  0
 14 23  1  0
 23 24  1  0
  2  3  1  0
 20 25  1  0
  3  6  2  0
 25 26  1  0
  9 14  1  0
 25 27  2  0
 10 11  1  0
 25 28  2  0
M  END

><pIC50 value against TTDS00306>
6.65757731917779

><pIC50 value against TTDR01224>
5.60906489289662

$$$$

  SciTegic01161211212D

 14 15  0  0  0  0            999 V2000
    4.3318   -3.7349    0.0000 C   0  0
    4.3306   -4.5599    0.0000 C   0  0
    5.0434   -4.9715    0.0000 C   0  0
    5.0416   -3.3233    0.0000 C   0  0
    5.7549   -3.7313    0.0000 C   0  0
    5.7597   -4.5599    0.0000 C   0  0
    6.5493   -4.8114    0.0000 S   0  0
    7.0325   -4.1382    0.0000 C   0  0
    6.5415   -3.4707    0.0000 N   0  0
    7.8551   -4.1333    0.0000 S   0  0
    8.2706   -4.8432    0.0000 N   0  0
    7.6361   -3.3320    0.0000 O   0  0
    8.6456   -3.9136    0.0000 O   0  0
    3.6179   -4.9706    0.0000 N   0  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  8 10  1  0
  5  6  1  0
 10 11  1  0
 10 12  2  0
  2  3  1  0
 10 13  2  0
  3  6  2  0
  2 14  1  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
   -5.4857   -3.6603    0.0000 C   0  0
   -5.4869   -4.4872    0.0000 C   0  0
   -4.7725   -4.8998    0.0000 C   0  0
   -4.0564   -4.4868    0.0000 C   0  0
   -4.0593   -3.6567    0.0000 C   0  0
   -4.7743   -3.2478    0.0000 C   0  0
   -4.7767   -2.4233    0.0000 S   0  0
   -4.0639   -2.0089    0.0000 N   0  0
   -5.5800   -2.6318    0.0000 O   0  0
   -5.1969   -1.7032    0.0000 O   0  0
   -4.7727   -5.7243    0.0000 N   0  0
   -3.3417   -4.8978    0.0000 F   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
5.08092190762393

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    7.5000   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2167   -4.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    7.9167   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3875   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6500   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -2.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -2.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2750   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8917   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -1.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7500   -3.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2875    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -0.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8292   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6500   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.8917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    4.0292   -3.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7417   -4.7667    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  3  1  0     0  0
  5 13  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10 17  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 31  1  1     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 20  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 32  1  0     0  0
 25  2  1  0     0  0
 26 21  1  0     0  0
 27 16  1  0     0  0
 28 14  1  0     0  0
 29 16  2  0     0  0
 30 24  2  0     0  0
 31 33  1  0     0  0
 32 36  1  0     0  0
 33 34  1  0     0  0
 34 24  1  0     0  0
  5 35  1  1     0  0
 36 27  1  0     0  0
 37 19  1  0     0  0
 38 37  1  0     0  0
  7 39  1  1     0  0
 38 40  1  6     0  0
 31 41  1  6     0  0
 10 42  1  6     0  0
  9 43  1  6     0  0
 14 44  1  1     0  0
  4  8  2  0     0  0
 18  9  1  0     0  0
 10 11  1  0     0  0
 26 14  1  0     0  0
 38 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.67778070526608

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

  SciTegic01161211242D

 16 16  0  0  0  0            999 V2000
   12.6458  -13.9125    0.0000 C   0  0  2  0  0  0
   12.6458  -14.7375    0.0000 C   0  0  2  0  0  0
   13.3579  -15.1458    0.0000 C   0  0  1  0  0  0
   14.0699  -14.7375    0.0000 C   0  0  2  0  0  0
   14.0699  -13.9125    0.0000 C   0  0  1  0  0  0
   13.3579  -13.4958    0.0000 O   0  0
   14.7855  -13.5021    0.0000 S   0  0
   15.4988  -13.9167    0.0000 N   0  0
   15.1917  -12.7833    0.0000 O   0  0
   14.3667  -12.7833    0.0000 O   0  0
   14.7837  -15.1510    0.0000 O   0  0
   13.3579  -15.9708    0.0000 O   0  0
   11.9302  -13.5021    0.0000 C   0  0
   11.9277  -12.6771    0.0000 O   0  0
   11.9320  -15.1510    0.0000 O   0  0
   11.2169  -13.9167    0.0000 O   0  0
  7  8  1  0
  1  6  1  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
  3  4  1  0
  4 11  1  6
  4  5  1  0
  3 12  1  1
  5  6  1  0
  1 13  1  1
 13 14  1  0
  5  7  1  1
  2 15  1  6
  1  2  1  0
 13 16  2  0
M  END

><pIC50 value against TTDS00306>
5.4089353929735

><pIC50 value against TTDR01224>
5.43062609038495

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    6.4292    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -1.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1792    0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2625   -0.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.2042    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0375   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167    0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -3.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -3.7750    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7375   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5667   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -1.2542    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  1  1  0     0  0
  5  4  1  0     0  0
  6 14  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13  2  1  0     0  0
 14 29  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21  9  2  0     0  0
 22  9  2  0     0  0
 23 11  2  0     0  0
 24 12  1  0     0  0
 25  3  1  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 28 13  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 12  1  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
  5 10  2  0     0  0
 30 14  2  0     0  0
 24 26  2  0     0  0
M  CHG  2   6   1  19  -1
M  END

><pIC50 value against TTDS00306>
9.58502665202918

><pIC50 value against TTDR01224>
8.39794000867204

$$$$

          11280715552D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    8.7449  -10.1310    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4852  -10.4891    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0624   -9.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6780   -9.1653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8587   -9.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0925   -8.4567    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9176   -8.4614    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3362   -7.7486    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1612   -7.7533    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9257   -7.0312    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5634   -8.4736    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3876   -8.4786    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8037   -7.7631    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3922   -7.0456    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5692   -7.0441    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0166  -10.5178    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0290  -11.3653    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7454  -11.7758    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3126  -11.7758    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3126  -12.6007    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6002  -11.3653    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8838  -11.7758    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6002  -10.5402    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3126  -10.1256    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6286   -7.7656    0.0000 S   0  0  3  0  0  0           0  0  0
   15.4522   -7.7655    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6275   -8.5907    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6313   -6.9405    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8886  -10.1310    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8871   -9.3101    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5973   -8.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1749  -10.5448    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  1     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 30 31  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.14266750356873

><pIC50 value against TTDR01224>
8.01772876696043

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    7.0042   -5.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2417   -2.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1000   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8125   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5292   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1000   -4.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5292   -4.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0292   -1.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5250   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.5542    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
    5.0292   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3875   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -1.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -4.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -3.7375    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9917   -3.6917    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1000   -4.9750    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 23  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 26  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 27  1  0     0  0
 24 14  1  0     0  0
 25 14  2  0     0  0
 26 37  1  0     0  0
 27 29  1  0     0  0
  8 28  1  6     0  0
 29 19  1  0     0  0
  2 30  1  1     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
  3 33  1  1     0  0
 34 24  2  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
 37 39  1  0     0  0
 32 38  1  6     0  0
 39 36  1  0     0  0
 23 40  1  6     0  0
  5 41  1  6     0  0
  4 42  1  6     0  0
  7 43  1  1     0  0
 36 34  1  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 32 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.06550154875643

><pIC50 value against TTDR01224>
5.48148606012211

$$$$

          11280715422D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.6000   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    1.2708    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8792   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4375    2.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917   -3.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -5.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8792   -6.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4417   -5.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4375   -3.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  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  5  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10 23  2  0     0  0
 11  8  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 25  2  0     0  0
 23 26  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
  6  7  2  0     0  0
 10 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          11280714542D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    7.9792   -1.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3667   -3.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4125   -2.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1750   -2.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9375   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6500   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4875   -0.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7625   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875    0.0750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.9917    0.0000 H   0  0  0  0  0  0           0  0  0
    2.6875   -3.0042    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4000   -4.3167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  7  2  0     0  0
  5 13  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  5  1  0     0  0
 10 18  1  0     0  0
 11  9  1  0     0  0
 12 14  2  0     0  0
 13 33  1  1     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17  5  1  0     0  0
 18 17  1  0     0  0
 19 21  1  0     0  0
 20  6  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
 23 16  1  0     0  0
 24  1  2  0     0  0
 25  2  2  0     0  0
 26  2  2  0     0  0
 27  1  2  0     0  0
 28  1  1  0     0  0
 29  2  1  0     0  0
 30 22  1  0     0  0
 31 15  1  0     0  0
 32 23  2  0     0  0
 33 34  1  0     0  0
 34 36  1  0     0  0
 35 12  1  0     0  0
 36 23  1  0     0  0
  5 37  1  1     0  0
 38 20  1  0     0  0
 39 38  1  0     0  0
  6 40  1  1     0  0
 39 41  1  6     0  0
 33 42  1  6     0  0
 10 43  1  6     0  0
  9 44  1  6     0  0
 15 45  1  1     0  0
 12  4  1  0     0  0
 19  9  1  0     0  0
 10 11  1  0     0  0
 30 15  1  0     0  0
 39 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

  SciTegic10261211122D

  9  7  0  0  0  0            999 V2000
    6.8208   -5.0833    0.0000 C   0  0
    7.2333   -5.7958    0.0000 S   0  0
    5.9958   -5.0833    0.0000 N   0  0
    7.2333   -4.3667    0.0000 S   0  5
    5.5833   -4.3667    0.0000 C   0  0
    5.5833   -5.7958    0.0000 C   0  0
    4.7583   -5.7958    0.0000 C   0  0
    4.7583   -4.3667    0.0000 C   0  0
    9.4708   -5.0833    0.0000 Na  0  3
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  3  1  0
  6  3  1  0
  7  6  1  0
  8  5  1  0
M  CHG  2   4  -1   9   1
M  END

><pIC50 value against TTDS00306>
5.50863830616573

><pIC50 value against TTDR01224>
6.10237290870956

$$$$

  SciTegic11161111432D

 29 29  0  0  0  0            999 V2000
    2.3542   -5.7750    0.0000 O   0  0
    2.7708   -6.4917    0.0000 S   0  0
    3.1832   -5.7725    0.0000 O   0  0
   -3.6583  -11.8542    0.0000 N   0  0
   -2.9439  -11.4417    0.0000 C   0  0  2  0  0  0
   -2.2294  -11.8542    0.0000 C   0  0
   -1.5149  -11.4417    0.0000 O   0  0
   -2.2294  -12.6792    0.0000 O   0  0
   -2.9439  -10.6167    0.0000 C   0  0
   -2.2294  -10.2042    0.0000 C   0  0
   -2.2294   -9.3792    0.0000 C   0  0
   -1.5149   -8.9667    0.0000 C   0  0
   -1.5149   -8.1417    0.0000 N   0  0
   -0.8005   -7.7292    0.0000 C   0  0
   -0.8005   -6.9042    0.0000 S   0  0
   -0.0860   -8.1417    0.0000 N   0  0
    0.6285   -7.7292    0.0000 C   0  0
   -2.9439  -13.0917    0.0000 B   0  0
   -2.9439  -13.9167    0.0000 C   0  0
   -3.6583  -12.6792    0.0000 C   0  0
   -4.3728  -13.0917    0.0000 C   0  0
   -3.6583  -14.3292    0.0000 C   0  0
    1.3428   -8.1440    0.0000 C   0  0
    2.0568   -7.7322    0.0000 C   0  0
    2.0573   -6.9063    0.0000 C   0  0
    1.3378   -6.4940    0.0000 C   0  0
    0.6267   -6.9082    0.0000 C   0  0
    3.4862   -6.9044    0.0000 N   0  0
    1.3416   -8.9690    0.0000 Cl  0  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 25  2  1  0
  6  8  1  0
  2 28  1  0
 14 15  2  0
 23 29  1  0
M  END

><pIC50 value against TTDS00306>
6.45469288353418

><pIC50 value against TTDR01224>
5.1944991418416

$$$$

  SciTegic01161211252D

 19 20  0  0  0  0            999 V2000
   -4.9514   -9.3791    0.0000 C   0  0
   -4.9526  -10.2065    0.0000 N   0  0
   -4.2378  -10.6194    0.0000 C   0  0
   -3.5213  -10.2060    0.0000 C   0  0
   -3.5242   -9.3755    0.0000 C   0  0
   -4.2396   -8.9664    0.0000 C   0  0
   -2.8113   -8.9603    0.0000 O   0  0
   -2.8062  -10.6174    0.0000 S   0  0
   -2.0924  -10.2038    0.0000 N   0  0
   -3.2250  -11.3292    0.0000 O   0  0
   -2.4000  -11.3292    0.0000 O   0  0
   -2.8144   -8.1353    0.0000 C   0  0
   -2.0997   -7.7249    0.0000 C   0  0
   -2.1025   -6.9007    0.0000 C   0  0
   -2.8190   -6.4901    0.0000 C   0  0
   -3.5343   -6.9097    0.0000 C   0  0
   -3.5280   -7.7326    0.0000 C   0  0
   -2.8261   -5.6625    0.0000 C   0  0
   -2.8303   -4.8375    0.0000 N   0  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
  8  9  1  0
 18 19  3  0
 15 18  1  0
M  END

><pIC50 value against TTDS00306>
7.02456819149074

><pIC50 value against TTDR01224>
5.17783192063198

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.0167   -4.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2500   -1.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9542   -3.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2375   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4792   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9500   -3.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4792   -3.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0167   -1.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    8.0250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -4.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0125   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -0.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8500   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -1.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9500   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
    4.2375   -3.5292    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9500   -4.8417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  1     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 18 17  2  0     0  0
  4 15  1  0     0  0
  6  5  1  0     0  0
  7 13  1  0     0  0
 25 36  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
6.74472749489669

$$$$

          11280714522D 1   1.00000     0.00000     0

 47 48  0     0  0            999 V2000
   11.9125   -1.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4000   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6042   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8292   -1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4292   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -3.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5250   -3.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3125   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1625   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8292   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4125   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  8  2  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6 26  1  0     0  0
  7  4  2  0     0  0
  8 23  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14 22  1  0     0  0
 15 31  1  0     0  0
 16 32  1  0     0  0
 17 34  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20 27  1  0     0  0
 21 35  1  0     0  0
 22  7  1  0     0  0
 23 13  1  0     0  0
 24  6  2  0     0  0
 25  5  2  0     0  0
 26 21  1  0     0  0
 27  5  1  0     0  0
 28 16  2  0     0  0
 29 17  2  0     0  0
 30 15  2  0     0  0
 31 20  1  0     0  0
 32 21  1  0     0  0
 33 41  1  0     0  0
 34 33  1  0     0  0
 35 40  1  0     0  0
 36 20  1  0     0  0
 37 16  1  0     0  0
 38 15  1  0     0  0
 39 17  1  0     0  0
 40 33  1  0     0  0
 41 36  1  0     0  0
 42  4  1  0     0  0
 43 45  2  0     0  0
 44 42  2  0     0  0
 45 47  1  0     0  0
 46 44  1  0     0  0
 47 23  2  0     0  0
 22 46  2  0     0  0
 43  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16115090926274

><pIC50 value against TTDR01224>
6.23807216157947

$$$$

          11280715332D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
    1.0500    0.3958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0083   -0.3292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0500   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7458   -0.3292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5458    0.3333    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5458   -0.9875    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.07314329105031

><pIC50 value against TTDR01224>
5.10790539730952

$$$$

  SciTegic12011113542D

 33 34  0  0  0  0            999 V2000
   20.9570   -0.2526    0.0000 O   0  0
   20.5463   -0.9727    0.0000 S   0  0
   21.3752   -0.9684    0.0000 O   0  0
   18.3993    0.2515    0.0000 C   0  0
   18.4005   -0.5780    0.0000 C   0  0
   19.1166   -0.9861    0.0000 C   0  0
   19.8296   -0.5693    0.0000 C   0  0
   19.8219    0.2600    0.0000 C   0  0
   19.1053    0.6644    0.0000 C   0  0
   20.5531   -1.8015    0.0000 N   0  0
   14.1152    0.2334    0.0000 C   0  0
   14.1141   -0.5940    0.0000 N   0  0
   14.8289   -1.0069    0.0000 C   0  0
   15.5453   -0.5935    0.0000 N   0  0
   15.5425    0.2370    0.0000 C   0  0
   14.8271    0.6461    0.0000 N   0  0
   13.4007    0.6457    0.0000 N   0  0
   12.6863    0.2330    0.0000 C   0  0
   11.9717    0.6454    0.0000 C   0  0
   11.2574    0.2327    0.0000 O   0  0
   11.9715    1.4704    0.0000 O   0  0
   14.8287   -1.8319    0.0000 N   0  0
   14.1141   -2.2442    0.0000 C   0  0
   14.1139   -3.0692    0.0000 C   0  0
   13.3993   -3.4815    0.0000 O   0  0
   14.8283   -3.4819    0.0000 O   0  0
   16.2554    0.6522    0.0000 N   0  0
   16.9714    0.2424    0.0000 C   0  0
   17.6843    0.6576    0.0000 C   0  0
   12.6865   -0.5920    0.0000 C   0  0
   11.9721   -1.0046    0.0000 O   0  0
   13.3997   -1.8315    0.0000 C   0  0
   12.6852   -2.2438    0.0000 O   0  0
  8  9  2  0
 11 17  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  2  0
  5  6  1  0
 13 22  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
  6  7  2  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  2  1  2  0
 15 27  1  0
 13 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  1  0
 29  4  1  0
 14 15  1  0
 18 30  1  0
  4  5  2  0
 30 31  1  0
 15 16  2  0
 23 32  1  0
 16 11  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00306>
6.28650945690606

><pIC50 value against TTDR01224>
5.4313290219901

$$$$

          11280714492D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    8.1292   -3.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3042   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -3.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.0917    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.72124639904717

><pIC50 value against TTDR01224>
8.42021640338319

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.2292   -2.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    1.2208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9375   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    2.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2167   -4.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2083   -4.9667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6333   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3417   -1.2375    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7 20  2  0     0  0
  8  6  2  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  1  0     0  0
 19 10  2  0     0  0
 20 19  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 13  1  0     0  0
 12  7  1  0     0  0
  9 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.42021640338319

><pIC50 value against TTDR01224>
6.23657200643706

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    6.7917   -3.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1125   -1.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8167   -2.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1000   -2.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5792   -2.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3417   -2.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8792   -0.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7625   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -0.1042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7125    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.2875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8125   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.1750    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1000   -3.1875    0.0000 H   0  0  0  0  0  0           0  0  0
    0.8125   -4.5000    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7 29  1  1     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  8  2  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 27  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 18  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 12  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25  9  1  0     0  0
 26  8  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 15  1  0     0  0
  2 33  1  1     0  0
 34 17  1  0     0  0
 35 34  1  0     0  0
  3 36  1  1     0  0
 35 37  1  6     0  0
 29 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  9 41  1  1     0  0
 13 15  2  0     0  0
 16  4  1  0     0  0
  5  6  1  0     0  0
 24  9  1  0     0  0
 35 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
6.14266750356873

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.1917   -4.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0542   -7.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -8.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6250   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -8.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -9.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3750   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -8.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10 23  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  2  0     0  0
 14  7  1  0     0  0
 15 22  1  0     0  0
 16  1  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  5  1  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22 25  2  0     0  0
 23 17  1  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26  8  1  0     0  0
 22 24  1  0     0  0
 10  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.27572413039921

$$$$

  Mrv0541 04051115152D          

 14 15  0  0  0  0            999 V2000
    2.7514   -0.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -0.5358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    0.1317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    0.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  4  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 11  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

          11280714532D 1   1.00000     0.00000     0

 45 46  0     0  0            999 V2000
    8.0625   -0.3750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8250   -1.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6417   -0.2125    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4125   -1.1042    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3500   -0.9125    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5792   -0.0125    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6375   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8750   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -0.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -1.2542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0458   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6625   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750    0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5750   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -1.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -1.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8750   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7 11  2  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 14  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 30  1  0     0  0
 16 13  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 35  1  0     0  0
 22 36  1  0     0  0
 23 38  1  0     0  0
 24  3  1  0     0  0
 25  4  1  0     0  0
 26 31  1  0     0  0
 27 40  1  0     0  0
 28 15  2  0     0  0
 29 16  2  0     0  0
 30 27  1  0     0  0
 31 16  1  0     0  0
 32 21  2  0     0  0
 33 22  2  0     0  0
 34 23  2  0     0  0
 35 26  1  0     0  0
 36 27  1  0     0  0
 37 44  1  0     0  0
 38 37  1  0     0  0
 39 26  1  0     0  0
 40 45  1  0     0  0
 41 22  1  0     0  0
 42 21  1  0     0  0
 43 23  1  0     0  0
 44 39  1  0     0  0
 45 37  1  0     0  0
 12  9  1  0     0  0
  2  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  SciTegic01181116592D

 33 36  0  0  0  0            999 V2000
   -3.4306   -9.5541    0.0000 C   0  0
   -3.4318  -10.3815    0.0000 C   0  0
   -2.7169  -10.7944    0.0000 C   0  0
   -2.0005  -10.3810    0.0000 C   0  0
   -2.0034   -9.5505    0.0000 C   0  0
   -2.7187   -9.1414    0.0000 C   0  0
   -2.7207   -8.3164    0.0000 N   0  0
   -2.0547   -7.8295    0.0000 C   0  0
   -2.3116   -7.0456    0.0000 C   0  0
   -3.1371   -7.0481    0.0000 C   0  0
   -3.3895   -7.8335    0.0000 C   0  0
   -1.2693   -8.0821    0.0000 C   0  0
   -1.9045   -6.3280    0.0000 C   0  0
   -1.0795   -6.3218    0.0000 N   0  0
   -2.3223   -5.6167    0.0000 O   0  0
   -2.7171  -11.6194    0.0000 S   0  0
   -2.0028  -12.0320    0.0000 N   0  0
   -3.5208  -11.8292    0.0000 O   0  0
   -2.9375  -12.4125    0.0000 O   0  0
   -4.0991   -8.2525    0.0000 C   0  0
   -4.8164   -7.8427    0.0000 C   0  0
   -5.5278   -8.2588    0.0000 C   0  0
   -5.5233   -9.0847    0.0000 C   0  0
   -4.8013   -9.4926    0.0000 C   0  0
   -4.0928   -9.0741    0.0000 C   0  0
   -0.6724   -5.6043    0.0000 C   0  0
    0.1526   -5.5981    0.0000 C   0  0
    0.5597   -4.8805    0.0000 N   0  0
    1.3842   -4.8779    0.0000 C   0  0
    1.7913   -4.1644    0.0000 C   0  0
    1.3769   -3.4506    0.0000 C   0  0
    0.5510   -3.4548    0.0000 C   0  0
    0.1394   -4.1729    0.0000 C   0  0
  3 16  1  0
 16 17  1  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 11 20  1  0
  8 12  1  0
 14 26  1  0
  6  1  1  0
 26 27  1  0
  9 13  1  0
 27 28  1  0
 28 29  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
  3  4  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00306>
6.54363396687096

><pIC50 value against TTDR01224>
6.1073489661227

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
   11.3006   -0.5954    0.0000 C   0  0
   11.2994   -1.4224    0.0000 C   0  0
   12.0139   -1.8349    0.0000 C   0  0
   12.7299   -1.4219    0.0000 C   0  0
   12.7270   -0.5918    0.0000 C   0  0
   12.0121   -0.1829    0.0000 C   0  0
   12.0096    0.6416    0.0000 C   0  0
   12.7224    1.0560    0.0000 O   0  5
   11.2943    1.0517    0.0000 O   0  0
   12.0058   -2.6568    0.0000 Cl  0  0
   13.7965    1.2201    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  CHG  2   8  -1  11   1
M  END

><pIC50 value against TTDS00306>
5.41907502432438

><pIC50 value against TTDR01224>
5.11861534322943

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    7.5792   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.7000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3042   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5500   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -6.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3792   -6.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4125   -8.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2167   -7.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2875   -8.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -4.8042    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  1  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 14  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15 12  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  7  2  0     0  0
 19 15  2  0     0  0
 20  2  1  0     0  0
 21  6  1  0     0  0
 22  5  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 13  1  0     0  0
 27 26  2  0     0  0
 12 13  2  0     0  0
 27 19  1  0     0  0
  8 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
   -2.0000   -0.6167    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1750   -0.6167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9250    0.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2583    0.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3083   -1.2042    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5958    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0250    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1625   -0.6125    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4875   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2125    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0333    1.3333    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3583    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3958   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7333    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000    2.0958    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  1  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
  1 11  1  1     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 17  1  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  9  1  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
 14 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.55595520408192

$$$$

  SciTegic01161211242D

 27 28  0  0  0  0            999 V2000
   -2.2149  -20.6562    0.0000 C   0  0  2  0  0  0
   -1.4997  -21.0674    0.0000 C   0  0  2  0  0  0
   -0.7908  -20.6537    0.0000 C   0  0  1  0  0  0
   -0.7899  -19.8329    0.0000 C   0  0  2  0  0  0
   -1.5051  -19.4217    0.0000 C   0  0  1  0  0  0
   -2.2212  -19.8313    0.0000 O   0  0
   -1.5041  -18.5967    0.0000 S   0  0
   -0.7892  -18.1850    0.0000 N   0  0
   -1.9248  -17.8864    0.0000 O   0  0
   -2.3360  -18.6015    0.0000 O   0  0
   -0.0755  -19.4202    0.0000 O   0  0
   -0.0756  -21.0650    0.0000 O   0  0
   -2.9275  -21.0721    0.0000 C   0  0
   -3.6439  -20.6629    0.0000 O   0  0
   -1.4971  -21.8909    0.0000 O   0  0
   -3.6417  -22.3042    0.0000 C   0  0  2  0  0  0
   -3.6417  -23.1292    0.0000 C   0  0  2  0  0  0
   -2.9296  -23.5375    0.0000 C   0  0  1  0  0  0
   -2.2176  -23.1292    0.0000 C   0  0  2  0  0  0
   -2.2176  -22.3042    0.0000 C   0  0  2  0  0  0
   -2.9296  -21.8875    0.0000 O   0  0
   -1.5038  -23.5427    0.0000 O   0  0
   -2.9296  -24.3625    0.0000 O   0  0
   -4.3573  -21.8938    0.0000 C   0  0
   -4.3598  -21.0688    0.0000 O   0  0
   -4.3555  -23.5427    0.0000 O   0  0
   -2.2250  -21.4792    0.0000 H   0  0
 13 14  1  0
  5  7  1  1
  2 15  1  6
 16 17  1  0
  1  2  1  0
  7  8  1  0
  1  6  1  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3  4  1  0
 19 22  1  6
  4 11  1  6
 18 23  1  1
  4  5  1  0
 16 24  1  1
  3 12  1  1
 24 25  1  0
  5  6  1  0
 17 26  1  6
 20 15  1  0
  1 13  1  1
 20 27  1  1
M  END

><pIC50 value against TTDS00306>
5.38721614328026

><pIC50 value against TTDR01224>
5.38195190328791

$$$$

          11280714532D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    1.6292   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1125   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -7.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2000   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4917   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7417   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4917   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0042   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0125   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6542   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5417   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5375   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -5.8042    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  2  0     0  0
  5 20  1  0     0  0
  6 19  1  0     0  0
  7 18  1  0     0  0
  8 25  1  0     0  0
  9 28  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12 26  1  0     0  0
 13  8  2  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 22 33  1  0     0  0
 23  2  1  0     0  0
 24  2  2  0     0  0
 25 22  1  0     0  0
 26 34  1  0     0  0
 27 11  1  0     0  0
 28 38  1  0     0  0
 29  7  1  0     0  0
 30  8  1  0     0  0
 31  6  1  0     0  0
 32  5  1  0     0  0
 33 27  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 23  2  0     0  0
 37 35  2  0     0  0
 38 39  1  0     0  0
 39 37  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.21467016498923

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    8.1750   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5042   -6.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1792   -7.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3417   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8417   -6.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5875   -5.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0042   -7.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1792   -8.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750   -3.9292    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 23  2  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 14  1  0     0  0
  2  8  1  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280714532D 1   1.00000     0.00000     0

 55 56  0     0  0            999 V2000
   10.9167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5000   -0.2750    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.8083   -0.6042    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7458   -0.4042    0.0000 S   0  0  0  0  0  0           0  0  0
   10.4375   -0.0792    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0375   -1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1375   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4458   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4250   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7333   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6667   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6375   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9708   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0792   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -0.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -0.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3792   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -0.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3375   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5500   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 31  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 44  1  0     0  0
 22 39  1  0     0  0
 23 41  1  0     0  0
 24 42  1  0     0  0
 25 46  1  0     0  0
 26  4  1  0     0  0
 27  3  1  0     0  0
 28 50  1  0     0  0
 29 40  1  0     0  0
 30 15  1  0     0  0
 31 48  1  0     0  0
 32 16  2  0     0  0
 33 15  2  0     0  0
 34 21  2  0     0  0
 35 22  2  0     0  0
 36 23  2  0     0  0
 37 24  2  0     0  0
 38 25  2  0     0  0
 39 28  1  0     0  0
 40 21  1  0     0  0
 41 29  1  0     0  0
 42 28  1  0     0  0
 43 54  1  0     0  0
 44 47  1  0     0  0
 45 22  1  0     0  0
 46 43  1  0     0  0
 47 30  1  0     0  0
 48 45  1  0     0  0
 49 29  1  0     0  0
 50 55  1  0     0  0
 51 24  1  0     0  0
 52 23  1  0     0  0
 53 25  1  0     0  0
 54 49  1  0     0  0
 55 43  1  0     0  0
 11  8  2  0     0  0
 10  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
6.99139982823808

$$$$

          11280715392D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
    3.3917    0.8375    0.0000 N   0  3  0  0  0  0           0  0  0
    7.0292   -0.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2000   -2.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3792    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -2.7417    0.0000 O   0  5  0  0  0  0           0  0  0
    6.5917   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7 10  2  0     0  0
  8 18  2  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20  9  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 25  5  1  0     0  0
 26  7  1  0     0  0
  7  6  1  0     0  0
 19  8  1  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    8.5417   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -4.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7375   -1.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    9.4167   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4375   -2.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7250   -1.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2000   -1.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1667   -2.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9625   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4375   -3.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8167   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -3.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5000   -0.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5417   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6750   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125    0.2708    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3375    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -3.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4375   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    4.2000   -2.8042    0.0000 H   0  0  0  0  0  0           0  0  0
    5.7250   -2.8167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 31  1  1     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19  5  1  0     0  0
 20 11  2  0     0  0
 21 13  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27  2  1  0     0  0
 28 10  1  0     0  0
 29 24  2  0     0  0
 30 14  2  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 12 33  1  6     0  0
 34 24  1  0     0  0
  3 35  1  1     0  0
 36 19  1  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
  5 39  1  1     0  0
 38 40  1  6     0  0
 31 41  1  6     0  0
 10 42  1  1     0  0
  7 43  1  6     0  0
  6 44  1  6     0  0
 11 14  1  0     0  0
 26 37  2  0     0  0
 18  6  1  0     0  0
  7  9  1  0     0  0
 16 10  1  0     0  0
 38 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.2518119729938

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

          11280715462D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.6542   -4.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7917   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -8.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2375   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -8.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -8.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792   -4.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -9.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 23  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 17 21  1  0     0  0
  7  3  2  0     0  0
 30 29  2  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.86012091359876

><pIC50 value against TTDR01224>
6.05799194697769

$$$$

  SciTegic12131016252D

 15 15  0  0  0  0            999 V2000
   11.7168    2.2720    0.0000 C   0  0
   11.7168    1.4470    0.0000 N   0  0
   12.4253    1.0406    0.0000 C   0  0
   13.1379    1.4470    0.0000 C   0  0
   13.1379    2.2720    0.0000 C   0  0
   12.4253    2.6908    0.0000 C   0  0
   13.8541    2.6846    0.0000 O   0  0
   13.8524    1.0314    0.0000 S   0  0
   14.5681    1.4449    0.0000 N   0  0
   13.4374    0.3234    0.0000 O   0  0
   14.2624    0.3234    0.0000 O   0  0
   11.0023    1.0314    0.0000 C   0  0
   10.2866    1.4449    0.0000 C   0  0
   10.2854    2.2700    0.0000 O   0  0
    9.5721    1.0293    0.0000 N   0  0
  1  2  1  0
  4  8  1  0
  1  6  2  0
  8  9  1  0
  2  3  1  0
  8 10  2  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
M  END

><pIC50 value against TTDS00306>
6.76447155309245

><pIC50 value against TTDR01224>
5.23062267392386

$$$$

          11280715312D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7250   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    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  1  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 18  1  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14 11  2  0     0  0
 15  6  1  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 23  1  0     0  0
 19 15  1  0     0  0
 20  5  1  0     0  0
 21 11  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.42021640338319

$$$$

  SciTegic07111214002D

 39 39  0  0  0  0            999 V2000
   12.3445   -3.3568    0.0000 C   0  0
    1.7243   -3.3568    0.0000 C   0  0
   13.1522   -3.1334    0.0000 S   0  0
    0.9280   -3.1162    0.0000 S   0  0
   11.6914   -2.8585    0.0000 S   0  0
    2.3887   -2.8413    0.0000 S   0  0
    3.0589   -3.3224    0.0000 C   0  0
   11.0212   -3.3396    0.0000 C   0  0
    1.9820   -4.1129    0.0000 N   0  0
   12.0981   -4.1301    0.0000 N   0  0
    2.8069   -4.0958    0.0000 N   0  0
   11.2790   -4.1129    0.0000 N   0  0
   10.2995   -2.9272    0.0000 N   0  0
    3.7692   -2.9100    0.0000 N   0  0
    4.4852   -3.3396    0.0000 C   0  0
    9.5949   -3.3396    0.0000 C   0  0
   13.3756   -3.9411    0.0000 O   0  0
   12.9230   -2.3257    0.0000 O   0  0
    1.1572   -2.3257    0.0000 O   0  0
    0.6932   -3.9239    0.0000 O   0  0
    8.5638   -4.8691    0.0000 C   0  0
    6.6219   -4.5941    0.0000 C   0  0
   13.9427   -2.9100    0.0000 N   0  0
    0.1261   -2.8928    0.0000 N   0  0
    5.9173   -3.3396    0.0000 N   0  0
    8.1686   -3.3396    0.0000 N   0  0
    4.4738   -4.1645    0.0000 O   0  0
    9.5949   -4.1645    0.0000 O   0  0
    8.8845   -2.9272    0.0000 C   0  0
    5.2070   -2.9272    0.0000 C   0  0
    7.3379   -4.1817    0.0000 O   0  0
    9.3887   -4.8691    0.0000 O   0  0
    5.9116   -4.1645    0.0000 C   0  0
    8.1628   -4.1645    0.0000 C   0  0
    7.4582   -2.9272    0.0000 C   0  0
    6.6333   -2.9444    0.0000 C   0  0
    8.1514   -5.5908    0.0000 O   0  0
    6.6162   -5.4190    0.0000 O   0  0
    6.4232   -7.3955    0.0000 Zn  0  0
  2  6  1  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7 14  1  0
  8  5  1  0
  9 11  1  0
 10  1  2  0
 11  7  2  0
 12 10  1  0
 13  8  1  0
 14 15  1  0
 15 30  1  0
 16 13  1  0
 17  3  2  0
 18  3  2  0
 19  4  2  0
 20  4  2  0
 21 34  1  0
 22 33  1  0
 23  3  1  0
 24  4  1  0
 25 36  1  0
 26 29  1  0
 27 15  2  0
 28 16  2  0
 29 16  1  0
 30 25  1  0
 31 22  2  0
 32 21  2  0
 33 25  1  0
 34 26  1  0
 35 26  1  0
 36 35  1  0
 37 21  1  0
 38 22  1  0
  8 12  2  0
  9  2  2  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

  SciTegic01161211242D

 37 39  0  0  0  0            999 V2000
   -5.2389  -15.0541    0.0000 C   0  0
   -5.2401  -15.8815    0.0000 C   0  0
   -4.5253  -16.2944    0.0000 C   0  0
   -4.5271  -14.6414    0.0000 C   0  0
   -3.8117  -15.0505    0.0000 C   0  0
   -3.8114  -15.8815    0.0000 C   0  0
   -3.0210  -16.1381    0.0000 N   0  0
   -2.5326  -15.4656    0.0000 C   0  0
   -3.0219  -14.7942    0.0000 C   0  0
   -2.6116  -14.0802    0.0000 C   0  0
   -1.7855  -14.0795    0.0000 C   0  0
   -1.3747  -13.3649    0.0000 C   0  0
   -1.7890  -12.6505    0.0000 C   0  0
   -2.6182  -12.6551    0.0000 C   0  0
   -3.0252  -13.3703    0.0000 C   0  0
   -1.7076  -15.4649    0.0000 C   0  0
   -1.2946  -16.1791    0.0000 N   0  0
   -1.2957  -14.7501    0.0000 O   0  0
   -0.4696  -16.1784    0.0000 N   0  3
   -5.9535  -14.6418    0.0000 S   0  0
   -6.6738  -15.0545    0.0000 N   0  0
   -6.5417  -14.0542    0.0000 O   0  0
   -5.3708  -14.0542    0.0000 O   0  0
   -0.0611  -16.8926    0.0000 C   0  0
    0.7631  -16.8922    0.0000 C   0  0
    1.1758  -16.1769    0.0000 C   0  0
    0.7583  -15.4604    0.0000 C   0  0
   -0.0646  -15.4642    0.0000 C   0  0
   -0.4750  -17.6063    0.0000 C   0  0
   -0.4815  -14.7523    0.0000 C   0  0
    2.0008  -16.1751    0.0000 C   0  0
   -1.3791  -11.9345    0.0000 Br  0  0
    1.1267  -12.9392    0.0000 Cl  0  0
    0.5412  -12.3537    0.0000 O   0  0
    1.7079  -12.3537    0.0000 O   0  0
    0.5412  -13.5204    0.0000 O   0  0
    1.7079  -13.5204    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 13 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
9.01772876696043

><pIC50 value against TTDR01224>
8.2839966563652

$$$$

          11280714532D 1   1.00000     0.00000     0

 28 28  0     0  0            999 V2000
    2.3000   -3.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042   -5.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2792   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5000   -5.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250   -5.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9042   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -5.8042    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11 20  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 23  1  0     0  0
 17 22  1  0     0  0
 18  2  1  0     0  0
 19  1  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 17  2  0     0  0
 25 16  2  0     0  0
 26  7  1  0     0  0
 27 17  1  0     0  0
 28 16  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.18045606445813

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280714542D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    8.3542   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0667   -2.3250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9625   -1.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9500   -2.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1917   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5000   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -4.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7500   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7292   -1.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2000   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -0.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5625   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -4.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -3.6375    0.0000 H   0  0  0  0  0  0           0  0  0
    4.9500   -3.6375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.6625   -4.9500    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 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 18  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 10  1  0     0  0
 15 28  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 15  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25  2  1  0     0  0
 26 12  1  0     0  0
 27 20  2  0     0  0
 28 29  1  0     0  0
 29 31  1  0     0  0
 14 30  1  1     0  0
 31 20  1  0     0  0
  4 32  1  1     0  0
 33 21  1  0     0  0
 34 33  1  0     0  0
  7 35  1  1     0  0
 34 36  1  6     0  0
 28 37  1  6     0  0
  9 38  1  6     0  0
  8 39  1  6     0  0
 12 40  1  1     0  0
  5 11  2  0     0  0
 19  8  1  0     0  0
  9 10  1  0     0  0
 17 12  1  0     0  0
 34 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.31875876262441

$$$$

          11280715042D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 Br  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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
8.88605664769316

$$$$

          11280714462D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.6417   -3.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1542   -1.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -4.8417    0.0000 C   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
    1.4875   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -5.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -4.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -5.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625   -4.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1292   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375   -2.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6125   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -5.3792    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 12  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  7  2  0     0  0
 18  2  1  0     0  0
 19  1  1  0     0  0
 20 24  1  0     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
  8  4  1  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.2518119729938

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
   -2.5976   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -2.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -1.2476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -1.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    0.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    1.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    2.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    4.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    4.1149    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.34775365899668

><pIC50 value against TTDR01224>
5.51712641639125

$$$$

          11280715292D 1   1.00000     0.00000     0

 45 45  0     0  0            999 V2000
    6.8792   -4.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3792   -4.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7292   -3.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1500   -3.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4250   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2750   -2.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -3.7792    0.0000 S   0  0  3  0  0  0           0  0  0
   10.3250   -5.5875    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9750   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8542   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9917   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9125   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6917   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3042   -3.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1542   -3.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4250   -4.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7167   -3.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6417   -3.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4292   -2.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5875   -3.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9917   -3.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8667   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7042   -1.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8375   -2.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2792   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9750   -6.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -2.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0042   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1917   -5.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2875   -6.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9792   -1.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4125   -0.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9167   -0.9542    0.0000 F   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  5  1  0     0  0
  7  6  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11 16  2  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  8  2  0     0  0
 16 15  1  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21 12  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 13  2  0     0  0
 25  1  1  0     0  0
 26  1  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31  5  1  0     0  0
 32  5  1  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35  7  1  0     0  0
 36  7  1  0     0  0
 37 12  1  0     0  0
 38 13  1  0     0  0
 39  9  1  0     0  0
 40  9  1  0     0  0
 41 15  1  0     0  0
 42 16  1  0     0  0
 43 18  1  0     0  0
 44 18  1  0     0  0
 45 18  1  0     0  0
 11 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0087739243075

><pIC50 value against TTDR01224>
5.09691001300806

$$$$

          11280715432D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.1542   -0.6667    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1458    0.0583    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4208   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7583    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5458   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7458    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12 11  2  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.0268721464003

><pIC50 value against TTDR01224>
7.10237290870956

$$$$

  SciTegic01161211243D

 23 24  0  0  0  0            999 V2000
    6.1163   -2.0705    0.0000 C   0  0
    6.8295   -1.6559    0.0000 N   0  0
    6.8271   -0.8309    0.0000 C   0  0
    7.5403   -0.4163    0.0000 C   0  0
    7.5378    0.4087    0.0000 C   0  0
    8.2503    0.8193    0.0000 C   0  0
    8.2482    1.6435    0.0000 C   0  0
    7.5320    2.0547    0.0000 C   0  0
    6.8164    1.6357    0.0000 C   0  0
    6.8220    0.8128    0.0000 C   0  0
    7.5284    2.8797    0.0000 S   0  0
    7.5208    3.7083    0.0000 N   0  0
    8.3534    2.8853    0.0000 O   0  0
    6.7034    2.8705    0.0000 O   0  0
    6.1188   -2.8955    0.0000 C   0  0
    5.4055   -3.3046    0.0000 C   0  0
    5.4076   -4.1288    0.0000 C   0  0
    6.1238   -4.5400    0.0000 C   0  0
    6.8394   -4.1209    0.0000 C   0  0
    6.8338   -3.2981    0.0000 C   0  0
    7.5566   -4.5287    0.0000 C   0  0
    7.5619   -5.3537    0.0000 O   0  0
    8.2683   -4.1116    0.0000 O   0  0
  5  6  2  0
 11 12  1  0
  1  2  2  0
 11 13  2  0
  6  7  1  0
 11 14  2  0
  3  4  1  0
  1 15  1  0
  7  8  2  0
 15 16  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20 15  1  0
 10  5  1  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
  8 11  1  0
 21 23  2  0
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
7.18708664335714

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.2667    1.5458    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8292   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -1.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2750    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22  7  1  0     0  0
 20 19  2  0     0  0
 18  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.1249387366083

><pIC50 value against TTDR01224>
7.09691001300806

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    0.5917   -4.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9000   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -4.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8542   -4.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1750   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.1292    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.7417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -3.7417    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  5  1  0     0  0
  5  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 24  1  0     0  0
 11 25  1  0     0  0
 12 23  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 28  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 10  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
6.88605664769316

$$$$

          11280715462D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
    6.9292   -2.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1667   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417   -5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -8.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -8.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7292   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -6.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4750   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -9.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -9.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042  -10.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8 16  1  0     0  0
  9 15  1  0     0  0
 10  8  2  0     0  0
 11  9  2  0     0  0
 12 27  1  0     0  0
 13 26  1  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16 20  1  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19 31  1  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 18  2  0     0  0
 27 17  2  0     0  0
 28  1  1  0     0  0
 29 14  2  0     0  0
 30 14  1  0     0  0
 31 34  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 17  1  0     0  0
 38 36  1  0     0  0
 39 37  1  0     0  0
 40 24  1  0     0  0
 41 25  1  0     0  0
 35 31  2  0     0  0
  5  7  1  0     0  0
 12 24  2  0     0  0
 13 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR01224>
5.45593195564972

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    6.3667   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -3.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1792   -3.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7500   -3.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2250   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -0.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.1750    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 25  1  0     0  0
 21  9  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 30  1  0     0  0
 25 29  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  8  5  2  0     0  0
 13 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.79588001734407

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    7.1917   -2.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7750   -1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -7.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8 18  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 20  2  0     0  0
 18 13  1  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22  7  1  0     0  0
 17 19  1  0     0  0
  8  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
7.21467016498923

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.9292    2.2208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6083   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8250   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1125   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1125   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917    2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1042   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625    3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3250   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -4.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3208   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 20  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 22  2  0     0  0
 21 15  2  0     0  0
 22 16  1  0     0  0
 20 21  1  0     0  0
  4  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
6.98296666070122

$$$$

          11280715142D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.2667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6042   -1.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1375   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3125    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917    0.7458    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8125   -1.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1333    1.8458    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0458   -0.2792    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7083    1.3375    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  2  1  0     0  0
 19 14  2  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 11  1  0     0  0
 12  5  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.44369749923271

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

  SciTegic07111214002D

 41 41  0  0  0  0            999 V2000
   12.3464   -3.2370    0.0000 C   0  0
    1.7245   -3.2312    0.0000 C   0  0
    2.3776   -2.7214    0.0000 S   0  0
   11.6761   -2.7386    0.0000 S   0  0
   11.0230   -3.2198    0.0000 C   0  0
    3.0480   -3.2026    0.0000 C   0  0
   13.1370   -3.0078    0.0000 S   0  0
    0.9167   -2.9964    0.0000 S   0  0
    1.9823   -3.9875    0.0000 N   0  0
   12.0886   -4.0047    0.0000 N   0  0
   10.3011   -2.8073    0.0000 N   0  0
    3.7698   -2.7901    0.0000 N   0  0
    2.7901   -3.9761    0.0000 N   0  0
   11.2636   -3.9933    0.0000 N   0  0
    4.4745   -3.2141    0.0000 C   0  0
    9.5792   -3.2198    0.0000 C   0  0
   13.3776   -3.8156    0.0000 O   0  0
   12.9136   -2.2058    0.0000 O   0  0
    1.1401   -2.2000    0.0000 O   0  0
    0.6933   -3.8042    0.0000 O   0  0
    8.5651   -4.7495    0.0000 C   0  0
    6.6058   -4.4687    0.0000 C   0  0
   13.9448   -2.7844    0.0000 N   0  0
    0.1089   -2.7730    0.0000 N   0  0
    5.9011   -3.2198    0.0000 N   0  0
    8.1526   -3.2198    0.0000 N   0  0
    4.4745   -4.0391    0.0000 O   0  0
    9.5792   -4.0448    0.0000 O   0  0
    8.8745   -2.8073    0.0000 C   0  0
    5.1964   -2.8073    0.0000 C   0  0
    7.3276   -4.0620    0.0000 O   0  0
    9.3901   -4.7495    0.0000 O   0  0
    5.9011   -4.0448    0.0000 C   0  0
    8.1526   -4.0448    0.0000 C   0  0
    6.6230   -2.8187    0.0000 C   0  0
    7.4480   -2.8073    0.0000 C   0  0
   10.7823   -4.6578    0.0000 C   0  0
    3.2886   -4.6464    0.0000 C   0  0
    6.6058   -5.2937    0.0000 O   0  0
    8.1355   -5.4656    0.0000 O   0  0
    6.3054   -6.9536    0.0000 Zn  0  0
  2  3  1  0
  3  6  1  0
  4  1  1  0
  5  4  1  0
  6 12  2  0
  7  1  1  0
  8  2  1  0
  9 13  1  0
 10  1  2  0
 11  5  2  0
 12 15  1  0
 13  6  1  0
 14 10  1  0
 15 30  1  0
 16 11  1  0
 17  7  2  0
 18  7  2  0
 19  8  2  0
 20  8  2  0
 21 34  1  0
 22 33  1  0
 23  7  1  0
 24  8  1  0
 25 35  1  0
 26 29  1  0
 27 15  2  0
 28 16  2  0
 29 16  1  0
 30 25  1  0
 31 22  2  0
 32 21  2  0
 33 25  1  0
 34 26  1  0
 35 36  1  0
 36 26  1  0
 37 14  1  0
 38 13  1  0
 39 22  1  0
 40 21  1  0
  5 14  1  0
  9  2  2  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280714532D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    2.0667   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9792   -5.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6000   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -3.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -6.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8375   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.4417    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  9  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17 25  1  0     0  0
 18 14  2  0     0  0
 19 17  2  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22 26  1  0     0  0
 23 24  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16749108729376

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280715422D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    2.1417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9667    0.0958    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4917   -0.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8167    0.0833    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0917   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    0.5208    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 20  2  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
  8  5  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

  CDK    9/16/09,10:8

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.4542   -0.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    1.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    1.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -0.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.0153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -2.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -3.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -3.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -5.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -4.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -5.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -6.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -7.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -5.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  3  4  1  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  1  0  0  0  0 
 40 41  1  0  0  0  0 
  7 10  2  0  0  0  0 
 40 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 41 43  1  0  0  0  0 
  5  1  1  0  0  0  0 
 41 44  2  0  0  0  0 
 21 22  1  0  0  0  0 
 42 45  2  0  0  0  0 
  6 11  1  0  0  0  0 
 42 46  1  0  0  0  0 
 22 23  2  0  0  0  0 
 46 47  1  0  0  0  0 
 23 18  1  0  0  0  0 
 47 48  1  0  0  0  0 
 16 18  1  0  0  0  0 
 43 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.0268721464003

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.3792   -9.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -9.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5542   -9.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7792   -9.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042   -9.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -9.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -9.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -9.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -8.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3625  -10.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875  -10.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -8.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -8.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542  -10.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1500   -9.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -9.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3542   -9.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4042  -10.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5417  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -9.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -8.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 20  2  0     0  0
  8 24  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19 26  2  0     0  0
 20 28  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23 25  1  0     0  0
 24 27  2  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 19  7  1  0     0  0
  8 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 39  0     0  0            999 V2000
    3.9542  -13.3750    0.0000 N   0  3  0  0  0  0           0  0  0
    1.8292   -9.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5500   -9.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6750  -13.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -10.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750  -12.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167  -13.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292  -12.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167  -12.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000  -11.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -9.8375    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6542   -9.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042   -9.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -8.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292  -14.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292  -10.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -12.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292  -11.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -14.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2417  -12.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3792  -12.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8125  -12.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -11.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -15.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000  -15.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292  -12.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125  -10.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250  -12.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250  -11.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7  4  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 14  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23 11  2  0     0  0
 24 26  2  0     0  0
 25  9  1  0     0  0
 26 14  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 15  1  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
  8  9  1  0     0  0
 12  6  2  0     0  0
 36 38  1  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.1249387366083

$$$$

  SciTegic12011113542D

 29 30  0  0  0  0            999 V2000
   14.2641  -11.7284    0.0000 O   0  0
   13.8413  -12.4368    0.0000 S   0  0
   14.6662  -12.4488    0.0000 O   0  0
   11.7427  -11.1367    0.0000 C   0  0
   11.7118  -11.9615    0.0000 C   0  0
   12.4121  -12.3960    0.0000 C   0  0
   13.1402  -12.0061    0.0000 C   0  0
   13.1635  -11.1772    0.0000 C   0  0
   12.4625  -10.7463    0.0000 C   0  0
   13.8172  -13.2645    0.0000 N   0  0
   11.0238  -10.7067    0.0000 N   0  0
    8.8646  -11.9828    0.0000 N   0  0
    9.5757  -12.3433    0.0000 C   0  0
   10.2954  -11.9391    0.0000 N   0  0
   10.3052  -11.1120    0.0000 C   0  0
    9.5894  -10.6908    0.0000 N   0  0
    8.8726  -11.0975    0.0000 C   0  0
    8.1617  -10.6789    0.0000 N   0  0
    7.4437  -11.0852    0.0000 C   0  0
    6.7328  -10.6665    0.0000 C   0  0
    6.0148  -11.0728    0.0000 C   0  0
    5.3039  -10.6541    0.0000 O   0  0
    6.0077  -11.8978    0.0000 O   0  0
    9.5654  -13.1683    0.0000 N   0  0
    8.8459  -13.5719    0.0000 C   0  0
    8.8356  -14.3968    0.0000 C   0  0
    8.1161  -14.8004    0.0000 C   0  0
    8.1058  -15.6253    0.0000 O   0  0
    7.4068  -14.3790    0.0000 O   0  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 20 21  1  0
 11  4  1  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
 13 24  1  0
  6  7  2  0
 24 25  1  0
 12 13  2  0
 25 26  1  0
  2  1  2  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  7  8  1  0
 27 29  2  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.43415218132648

><pIC50 value against TTDR01224>
6.17198493577602

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    1.5625   -5.7000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0667   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -5.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8667   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -3.8792    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.3875   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -4.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -4.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.4875    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
6.42021640338319

$$$$

          11280715162D 1   1.00000     0.00000     0

 45 47  0     0  0            999 V2000
    9.8292  -10.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042  -10.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875  -10.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1667  -11.0292    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6167  -10.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7042  -10.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917  -10.3417    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5792   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7625   -9.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417  -13.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7792   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750  -10.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792  -11.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -9.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0167  -10.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2042  -11.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -14.6750    0.0000 O   0  5  0  0  0  0           0  0  0
    5.9292  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -12.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125  -10.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4125  -10.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -9.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6375  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292  -10.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417  -10.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417  -11.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -9.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375  -12.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125  -11.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458  -12.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500  -12.3917    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  2  2  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 17  2  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16  3  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 10  2  0     0  0
 25 10  2  0     0  0
 26 10  2  0     0  0
 27 33  1  0     0  0
 28  5  1  0     0  0
 29 15  2  0     0  0
 30 13  1  0     0  0
 31 16  2  0     0  0
 32 16  1  0     0  0
 33 35  2  0     0  0
 34  9  1  0     0  0
 35 31  1  0     0  0
 36 32  2  0     0  0
 37 12  1  0     0  0
 38 11  1  0     0  0
 39 30  2  0     0  0
 40 30  1  0     0  0
 41 38  1  0     0  0
 42 37  1  0     0  0
 43 40  2  0     0  0
 44 39  1  0     0  0
 45 44  2  0     0  0
  9  2  1  0     0  0
 36 33  1  0     0  0
 18 13  1  0     0  0
 43 45  1  0     0  0
M  CHG  2   7   1  23  -1
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

  SciTegic01161211223D

 23 24  0  0  0  0            999 V2000
    5.3249    1.1052    0.0000 C   0  0
    4.6134    1.5179    0.0000 C   0  0
    3.8987    1.1036    0.0000 C   0  0
    3.8949    0.2780    0.0000 C   0  0
    4.6120   -0.1317    0.0000 C   0  0
    5.3239    0.2767    0.0000 C   0  0
    6.0460   -0.1451    0.0000 F   0  0
    4.6139    2.3422    0.0000 F   0  0
    3.1740    1.5155    0.0000 F   0  0
    3.1757   -0.1442    0.0000 F   0  0
    4.6118   -0.9604    0.0000 F   0  0
    8.8083    1.4750    0.0000 C   0  0
    8.5660    2.2661    0.0000 N   0  0
    7.7412    2.2789    0.0000 N   0  0
    7.4740    1.4984    0.0000 C   0  0
    8.1339    1.0033    0.0000 S   0  0
    9.5201    1.0666    0.0000 S   0  0
   10.2325    0.6541    0.0000 N   0  0
    9.9320    1.7814    0.0000 O   0  0
    9.1059    0.3532    0.0000 O   0  0
    6.7537    1.0916    0.0000 N   0  0
    6.0432    1.5108    0.0000 C   0  0
    6.0510    2.3357    0.0000 O   0  0
  5  6  2  0
 12 13  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  2  8  1  0
 12 17  1  0
 17 18  1  0
  3  9  1  0
 17 19  2  0
  4  5  1  0
 17 20  2  0
  4 10  1  0
 15 21  1  0
  2  3  1  0
 21 22  1  0
 22  1  1  0
  5 11  1  0
 22 23  2  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

  CDK    6/4/10,11:41

 17 20  0  0  0  0  0  0  0  0999 V2000
    7.6964  -17.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953  -18.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049  -19.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031  -17.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133  -17.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135  -18.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983  -18.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8979  -17.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843  -18.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857  -16.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737  -17.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699  -17.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831  -18.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8868  -16.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007  -17.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6035  -17.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127  -18.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 10  8  1  0  0  0  0 
  5  6  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 
 13 16  2  0  0  0  0 
  3  6  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.10513034325475

><pIC50 value against TTDR01224>
5.48280410205003

$$$$

          11280715192D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    3.1375   -9.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -9.6875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9167   -9.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9000   -8.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0125   -9.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -8.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4125   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -8.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000  -10.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -9.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6000   -8.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3833   -9.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6042   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583  -10.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -8.2167    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  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
  7  2  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.7542   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3000   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7792   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -5.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2875   -3.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4125   -3.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3500   -5.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4500   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.2250    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  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9 21  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14  8  2  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20 24  1  0     0  0
 21 25  2  0     0  0
 22 10  1  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
  7  6  1  0     0  0
  9 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
6.0087739243075

$$$$

          11280715192D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    7.5417   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3250   -1.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8667   -1.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0375   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.0292    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  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
  8  5  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

          11280715542D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    6.4152   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4141  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1289  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8453  -10.6019    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8425   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1271   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1246   -8.5372    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1167   -7.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9496   -8.5320    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2997   -8.5463    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1287  -11.8402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4141  -12.2525    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8431  -12.2529    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6997  -11.8399    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9852  -12.2522    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -12.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  3  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
5.21467016498923

$$$$

  SciTegic01161211262D

 38 39  0  0  0  0            999 V2000
   25.1944  -12.2708    0.0000 C   0  0
   25.1932  -13.0982    0.0000 C   0  0
   25.9081  -13.5110    0.0000 C   0  0
   26.6245  -13.0977    0.0000 C   0  0
   26.6216  -12.2672    0.0000 C   0  0
   25.9063  -11.8580    0.0000 C   0  0
   24.4798  -11.8585    0.0000 C   0  0
   23.7655  -12.2711    0.0000 N   0  0
   27.3396  -13.5091    0.0000 S   0  0
   28.0534  -13.0954    0.0000 N   0  0
   26.9208  -14.2208    0.0000 O   0  0
   27.7458  -14.2208    0.0000 O   0  0
   23.0509  -11.8588    0.0000 S   0  0
   22.3365  -12.2715    0.0000 C   0  0  2  0  0  0
   21.6205  -11.8520    0.0000 O   0  0
   20.9083  -12.2612    0.0000 C   0  0  1  0  0  0
   20.9042  -13.0865    0.0000 C   0  0  1  0  0  0
   21.6186  -13.5010    0.0000 C   0  0  1  0  0  0
   22.3371  -13.0902    0.0000 C   0  0  1  0  0  0
   23.0509  -13.5039    0.0000 O   0  0
   20.1883  -13.4965    0.0000 O   0  0
   21.6160  -14.3260    0.0000 O   0  0
   20.1953  -11.8461    0.0000 C   0  0
   20.1982  -11.0211    0.0000 O   0  0
   19.4852  -10.6061    0.0000 C   0  0
   19.4881   -9.7811    0.0000 C   0  0
   18.7693  -11.0161    0.0000 O   0  0
   19.4753  -13.0814    0.0000 C   0  0
   18.7594  -13.4914    0.0000 C   0  0
   19.4782  -12.2565    0.0000 O   0  0
   20.9002  -14.7363    0.0000 C   0  0
   20.8976  -15.5613    0.0000 C   0  0
   20.1871  -14.3215    0.0000 O   0  0
   23.0494  -14.3289    0.0000 C   0  0
   23.7632  -14.7427    0.0000 C   0  0
   22.3343  -14.7402    0.0000 O   0  0
   23.4583  -11.1417    0.0000 O   0  0
   22.6333  -11.1417    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
  8 13  1  0
 25 27  2  0
  1  2  2  0
 21 28  1  0
 14 13  1  1
 28 29  1  0
 14 15  1  0
 28 30  2  0
  1  7  1  0
 22 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 20 34  1  0
  4  9  1  0
 34 35  1  0
 14 19  1  0
 34 36  2  0
 15 16  1  0
 13 37  2  0
 16 17  1  0
 13 38  2  0
M  END

><pIC50 value against TTDS00306>
7.78781239559604

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    6.1625    0.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1625    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4500   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -5.3417    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  1  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13 17  1  0     0  0
 14 11  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
7

$$$$

  SciTegic12131016252D

 21 22  0  0  0  0            999 V2000
   -0.9207   -2.9486    0.0000 C   0  0
   -0.9207   -3.7739    0.0000 N   0  0
   -0.2078   -4.1803    0.0000 C   0  0
    0.5050   -3.7739    0.0000 C   0  0
    0.5050   -2.9486    0.0000 C   0  0
   -0.2078   -2.5298    0.0000 C   0  0
    1.2214   -2.5359    0.0000 O   0  0
    1.2196   -4.1854    0.0000 S   0  0
    1.9314   -3.7759    0.0000 N   0  0
    0.8004   -4.8977    0.0000 O   0  0
    1.6256   -4.8977    0.0000 O   0  0
   -1.6353   -4.1854    0.0000 C   0  0
   -2.3512   -3.7759    0.0000 C   0  0
   -2.3524   -2.9507    0.0000 O   0  0
   -3.0658   -4.1875    0.0000 C   0  0
   -3.7771   -3.7811    0.0000 C   0  0
   -4.4912   -4.1921    0.0000 C   0  0
   -4.4905   -5.0182    0.0000 C   0  0
   -3.7696   -5.4318    0.0000 C   0  0
   -3.0625   -5.0143    0.0000 C   0  0
   -5.2046   -5.4349    0.0000 Cl  0  0
  3  4  2  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
6.95078197732982

><pIC50 value against TTDR01224>
5.94692155651658

$$$$

  SciTegic01161211222D

 21 21  0  0  0  0            999 V2000
   14.6569   -0.1791    0.0000 C   0  0
   14.6557   -1.0065    0.0000 C   0  0
   15.3706   -1.4194    0.0000 C   0  0
   16.0870   -1.0060    0.0000 C   0  0
   16.0841   -0.1755    0.0000 C   0  0
   15.3688    0.2336    0.0000 C   0  0
   15.3663    1.0586    0.0000 S   0  0
   15.7835    1.7720    0.0000 N   0  0
   16.6085    1.7659    0.0000 C   0  0
   17.0157    1.0483    0.0000 C   0  0
   16.5979    0.3370    0.0000 O   0  0
   17.8407    1.0422    0.0000 N   0  0
   18.2478    0.3247    0.0000 O   0  0
   15.3764    2.4895    0.0000 O   0  0
   15.7941    3.2009    0.0000 C   0  0
   15.3870    3.9184    0.0000 C   0  0
   16.6191    3.1948    0.0000 C   0  0
   14.6458    0.6542    0.0000 O   0  0
   14.6458    1.4750    0.0000 O   0  0
   15.3704   -2.2444    0.0000 O   0  0
   16.0847   -2.6570    0.0000 C   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  3 20  1  0
  9 10  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00306>
7.04095860767891

><pIC50 value against TTDR01224>
5.38721614328026

$$$$

  SciTegic01161211252D

 23 24  0  0  0  0            999 V2000
    8.0074  -23.0890    0.0000 C   0  0
    8.0062  -23.9164    0.0000 N   0  0
    8.7212  -24.3293    0.0000 C   0  0
    9.4376  -23.9160    0.0000 C   0  0
    9.4347  -23.0853    0.0000 C   0  0
    8.7194  -22.6762    0.0000 C   0  0
   10.1528  -24.3273    0.0000 S   0  0
   10.8666  -23.9137    0.0000 N   0  0
    9.7339  -25.0392    0.0000 O   0  0
   10.5590  -25.0392    0.0000 O   0  0
   10.1478  -22.6701    0.0000 N   0  0
   10.8638  -23.0799    0.0000 C   0  0
   11.5768  -22.6648    0.0000 C   0  0
   12.2928  -23.0746    0.0000 C   0  0
   12.2928  -23.8985    0.0000 C   0  0
   13.0081  -24.3082    0.0000 C   0  0
   13.7220  -23.8930    0.0000 C   0  0
   13.7162  -23.0636    0.0000 C   0  0
   13.0004  -22.6577    0.0000 C   0  0
   14.4386  -24.3019    0.0000 S   0  0
   15.1510  -23.8857    0.0000 N   0  0
   14.0217  -25.0142    0.0000 O   0  0
   14.8468  -25.0142    0.0000 O   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
  5 11  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
5.81815641205523

$$$$

  CDK    9/16/09,10:6

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.7045  -24.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995  -24.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880  -25.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155  -25.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126  -26.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270  -24.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393  -25.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262  -24.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160  -23.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379  -23.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392  -22.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509  -24.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632  -25.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502  -24.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770  -24.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896  -23.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413  -23.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028  -24.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786  -23.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319  -22.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061  -22.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421  -22.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696  -22.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756  -21.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595  -20.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289  -20.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224  -21.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644  -20.0636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730  -19.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839  -20.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441  -19.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  2  0  0  0  0 
  6  7  1  6  0  0  0 
 20 22  1  0  0  0  0 
  6  8  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8  9  1  0  0  0  0 
 23 24  1  0  0  0  0 
  8 10  1  1  0  0  0 
 24 25  2  0  0  0  0 
 10 11  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  9  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 28  1  0  0  0  0 
 12 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  7 12  1  0  0  0  0 
 28 30  2  0  0  0  0 
 28 31  2  0  0  0  0 
  1 16  1  1  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.06048074738138

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

          11280715462D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -3.4333   -0.1167    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7208   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0000   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2583   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -5.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5958   -7.5542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4333    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -8.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -5.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -6.3000    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 21  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 27  1  0     0  0
 13 26  1  0     0  0
 14  1  1  0     0  0
 15 33  1  0     0  0
 16 34  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20  8  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 17  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 12  1  0     0  0
 29 13  1  0     0  0
 30 12  1  0     0  0
 31 13  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 28  1  0     0  0
 21 23  1  0     0  0
  5  7  2  0     0  0
 15 35  1  0     0  0
 16 32  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.48678239993206

><pIC50 value against TTDR01224>
5.80687540164554

$$$$

          11280715072D 1   1.00000     0.00000     0

 41 43  0     0  0            999 V2000
    8.0125    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5042   -1.2417    0.0000 N   0  3  0  0  0  0           0  0  0
    8.7667    0.7125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8417   -0.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3000    0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6917    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -5.3375    0.0000 O   0  5  0  0  0  0           0  0  0
    6.6750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  3  2  0     0  0
 13 12  1  0     0  0
 14 11  2  0     0  0
 15 28  1  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  4  1  0     0  0
 27 30  1  0     0  0
 28 29  2  0     0  0
 29 16  1  0     0  0
 30 16  2  0     0  0
 31 11  1  0     0  0
 32 12  1  0     0  0
 33 14  1  0     0  0
 34 13  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 38  1  0     0  0
 38 36  1  0     0  0
 39 35  1  0     0  0
 40 39  1  0     0  0
 41 37  1  0     0  0
  6 10  2  0     0  0
 27 15  2  0     0  0
 13 17  2  0     0  0
 40 41  1  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.86327943284359

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 43 44  0     0  0            999 V2000
    1.0167  -12.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5542  -13.5000    0.0000 N   0  3  0  0  0  0           0  0  0
    2.4375   -9.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7167  -11.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -11.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -9.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4250  -12.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292  -10.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167  -11.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -11.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542  -12.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375  -13.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -12.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -13.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667  -12.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -13.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792  -11.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -9.9625    0.0000 O   0  5  0  0  0  0           0  0  0
    3.2500   -9.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -9.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042  -12.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -9.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417  -14.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792  -12.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292  -10.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5125  -11.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1500  -10.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2667  -14.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417  -12.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792  -11.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875  -12.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -12.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542  -15.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917  -12.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875  -11.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917  -11.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 10  2  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  2  2  0     0  0
 13  2  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 18  2  0     0  0
 17 15  1  0     0  0
 18 12  1  0     0  0
 19 13  2  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  7  1  0     0  0
 23  3  2  0     0  0
 24  3  2  0     0  0
 25  7  2  0     0  0
 26  7  2  0     0  0
 27  7  2  0     0  0
 28  1  1  0     0  0
 29  3  1  0     0  0
 30 15  2  0     0  0
 31 16  1  0     0  0
 32  9  1  0     0  0
 33  9  1  0     0  0
 34  9  1  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 31  1  0     0  0
 38 31  2  0     0  0
 39 36  1  0     0  0
 40 35  1  0     0  0
 41 38  1  0     0  0
 42 37  2  0     0  0
 43 42  1  0     0  0
 11  5  2  0     0  0
 19 16  1  0     0  0
 41 43  2  0     0  0
M  CHG  2   2   1  22  -1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
6.50863830616573

$$$$

          11280714492D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    7.1792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -0.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5250   -1.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -0.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7542   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.1000    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  3  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14 11  1  0     0  0
 15 11  1  0     0  0
 16 11  1  0     0  0
  4  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.95860731484177

$$$$

  SciTegic12111210002D

 13 13  0  0  0  0            999 V2000
   -0.2167    1.6458    0.0000 C   0  0
    0.4042    1.9958    0.0000 S   0  0
   -0.7917    2.0625    0.0000 S   0  0
   -1.3667    1.6458    0.0000 C   0  0
   -0.4333    0.9667    0.0000 N   0  0
   -1.1458    0.9667    0.0000 N   0  0
   -1.9833    1.9958    0.0000 N   0  0
   -2.6000    1.6458    0.0000 C   0  0
    0.0542    2.6083    0.0000 O   0  0
    0.7667    2.6083    0.0000 O   0  0
    1.0208    1.6333    0.0000 N   0  0
   -2.6000    0.9333    0.0000 O   0  0
   -3.2167    2.0000    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  1  2  0
  6  5  1  0
  7  4  1  0
  8  7  1  0
  9  2  2  0
 10  2  2  0
 11  2  1  0
 12  8  2  0
 13  8  1  0
  4  6  2  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
9.09691001300806

$$$$

          11280714532D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6292   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -6.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7917   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.8542    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 13  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 20  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15 11  2  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
  5  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
5.88605664769316

$$$$

          11280715432D 1   1.00000     0.00000     0

 16 15  0     0  0            999 V2000
   -3.2125    0.1333    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2792   -0.1417    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0000   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4333    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917    0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0458    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4208    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.08092190762393

><pIC50 value against TTDR01224>
6.86646109162978

$$$$

          08180812492D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -0.9929  -19.8085    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2096  -20.6044    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5196  -21.0564    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1235  -20.5399    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1691  -19.7687    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2793  -19.0795    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1040  -19.1274    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5560  -18.4382    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1844  -17.7006    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3563  -17.6565    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0920  -18.3466    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6355  -17.0099    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0417  -16.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3403  -17.4387    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9307  -16.5811    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9810  -20.8969    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6169  -20.3718    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3856  -20.6612    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5222  -21.4751    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8837  -21.9991    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.1086  -21.7090    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0227  -20.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8873  -19.3232    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5244  -18.7990    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3889  -17.9852    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2968  -19.0886    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2947  -21.7648    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9318  -21.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7043  -21.5302    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7964  -20.4268    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0188  -22.8129    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7912  -23.1028    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9263  -23.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4285  -22.5789    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4693  -22.2305    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6013  -23.0449    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9620  -23.5664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3726  -23.3377    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 18 22  1  1     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 24 26  2  0     0  0
 19 27  1  6     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  6  7  2  0     0  0
 28 29  1  0     0  0
 12 14  2  0     0  0
 28 30  2  0     0  0
  2  3  1  0     0  0
 20 31  1  1     0  0
 12 15  2  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 16  2  1  1     0  0
 32 34  2  0     0  0
 16 17  1  0     0  0
 21 35  1  6     0  0
  3  4  2  0     0  0
 35 36  1  0     0  0
  8  9  2  0     0  0
 36 37  1  0     0  0
  4  5  1  0     0  0
 36 38  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.35654732351381

><pIC50 value against TTDR01224>
5.30102999566398

$$$$

          01220811382D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    3.3803  -15.9020    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0901  -16.3159    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042  -15.9020    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5182  -16.3159    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042  -15.0781    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2323  -15.9020    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9464  -16.3159    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6604  -15.9020    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3745  -16.3159    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3726  -17.1409    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0858  -17.5507    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7966  -17.1407    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7941  -16.3127    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0844  -15.9025    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5112  -17.5497    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  3  5  2  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  4  6  1  0     0  0
 11 12  2  0     0  0
  1  2  1  0     0  0
 12 13  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  3  4  1  0     0  0
 12 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.31875876262441

><pIC50 value against TTDR01224>
5

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
   -0.3708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -0.5875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1125   -0.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6000   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4125   -1.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1208   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5542   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8667   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4042   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2375   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8667   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1292   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.8750    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  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 28  1  0     0  0
 12 27  1  0     0  0
 13 25  1  0     0  0
 14 26  1  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 24  1  0     0  0
 18 35  1  0     0  0
 19  8  2  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 12  2  0     0  0
 23 14  2  0     0  0
 24 11  1  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 16  1  0     0  0
 30 12  1  0     0  0
 31 14  1  0     0  0
 32 13  1  0     0  0
 33 38  1  0     0  0
 34 39  1  0     0  0
 35 37  1  0     0  0
 36 17  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 39 40  1  0     0  0
 40 33  1  0     0  0
  6  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

  SciTegic12011114592D

 43 48  0  0  0  0            999 V2000
    1.4532   -4.2054    0.0000 O   0  0
    2.2526   -4.4219    0.0000 S   0  0
    2.0404   -3.6213    0.0000 O   0  0
   -0.7223   -6.5823    0.0000 C   0  0
   -0.0545   -6.0986    0.0000 N   0  0
   -0.3103   -5.3122    0.0000 C   0  0
   -2.8661   -7.0034    0.0000 C   0  0
   -2.8673   -7.8302    0.0000 C   0  0
   -2.1529   -8.2427    0.0000 C   0  0
   -2.1547   -6.5909    0.0000 C   0  0
   -1.4399   -6.9998    0.0000 C   0  0
   -1.4411   -7.8322    0.0000 C   0  0
   -0.7247   -8.2472    0.0000 O   0  0
   -0.0013   -7.0018    0.0000 C   0  0
   -0.0026   -7.8302    0.0000 C   0  0
    0.7130   -8.2436    0.0000 C   0  0
    1.4304   -7.8299    0.0000 C   0  0
    1.4276   -6.9984    0.0000 C   0  0
    0.7115   -6.5887    0.0000 C   0  0
    2.1449   -8.2411    0.0000 N   0  0
    2.1461   -9.0655    0.0000 C   0  0
    2.8583   -7.8279    0.0000 C   0  0
    2.8606   -9.4768    0.0000 C   0  0
    3.5729   -8.2391    0.0000 C   0  0
   -3.5816   -8.2418    0.0000 N   0  0
   -4.2952   -7.8290    0.0000 C   0  0
   -5.0095   -8.2407    0.0000 C   0  0
   -3.5822   -9.0662    0.0000 C   0  0
   -4.2965   -9.4779    0.0000 C   0  0
   -1.3896   -6.0981    0.0000 C   0  0
   -1.1314   -5.3126    0.0000 C   0  0
   -1.6820   -4.6982    0.0000 C   0  0
   -2.4912   -4.8682    0.0000 C   0  0
   -2.7466   -5.6580    0.0000 C   0  0
   -2.1942   -6.2690    0.0000 C   0  0
    0.7653   -6.0167    0.0000 C   0  0
    1.2473   -6.6896    0.0000 C   0  0
    2.0690   -6.6064    0.0000 C   0  0
    2.4086   -5.8516    0.0000 C   0  0
    1.9202   -5.1793    0.0000 C   0  0
    1.1002   -5.2659    0.0000 C   0  0
    0.1741   -4.6450    0.0000 O   0  0
    3.0752   -4.3397    0.0000 N   0  0
 17 20  1  0
 11 10  2  0
 20 21  1  0
 10  7  1  0
 20 22  1  0
 11 12  1  0
 21 23  1  0
  4  5  1  0
 22 24  1  0
  5  6  1  0
  8 25  1  0
  6 31  1  0
 25 26  1  0
 11  4  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
 13 15  1  0
 28 29  1  0
 14  4  1  0
 30  4  1  0
 30 31  2  0
 31 32  1  0
 14 15  2  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
  2  1  2  0
  5 36  1  0
 16 17  2  0
 36 37  2  0
  8  9  1  0
 37 38  1  0
 17 18  1  0
 38 39  2  0
  9 12  2  0
 39 40  1  0
 18 19  2  0
 40 41  2  0
 41 36  1  0
 19 14  1  0
  6 42  2  0
 40  2  1  0
  3  2  2  0
  2 43  1  0
M  END

><pIC50 value against TTDS00306>
7.6675615400844

><pIC50 value against TTDR01224>
6.50723961097316

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -1.6583   -1.6167    0.0000 B   0  0  0  0  0  0           0  0  0
    5.4917   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3958   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958   -0.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9708   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.1167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2333   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7625   -1.6042    0.0000 C   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  4  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8 19  2  0     0  0
  9  7  2  0     0  0
 10 13  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 23  1  0     0  0
 17  7  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 26  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  5  1  0     0  0
 30  6  1  0     0  0
  5  6  1  0     0  0
 25 23  2  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
7.11350927482752

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    4.0250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250    0.0833    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0250   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9000    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7417   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -0.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417    0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0250   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -6.5417    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 14  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12 19  2  0     0  0
 13  9  1  0     0  0
 14 31  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 27  1  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25  9  1  0     0  0
 26  4  1  0     0  0
 27 34  1  0     0  0
 28 13  2  0     0  0
 29 18  2  0     0  0
 30 37  2  0     0  0
 31 38  1  0     0  0
 32 36  1  0     0  0
 33 23  1  0     0  0
 34 15  2  0     0  0
 35 13  1  0     0  0
 36 22  2  0     0  0
 37 33  1  0     0  0
 38 33  2  0     0  0
 39 32  1  0     0  0
  2  6  1  0     0  0
 32 16  2  0     0  0
 25 27  2  0     0  0
 18 10  1  0     0  0
 30 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   14.7275  -13.1247    0.0000 C   0  0
   14.0120  -12.7141    0.0000 C   0  0
   13.2977  -13.1293    0.0000 C   0  0
   13.2984  -13.9555    0.0000 C   0  0
   12.5842  -14.3682    0.0000 N   0  3
   12.5841  -15.1982    0.0000 O   0  0
   11.8652  -13.9641    0.0000 O   0  5
   15.4381  -11.8835    0.0000 C   0  0
   15.4381  -12.7089    0.0000 N   0  0
   16.1510  -13.1195    0.0000 C   0  0
   16.8640  -12.7089    0.0000 C   0  0
   16.8640  -11.8835    0.0000 C   0  0
   16.1510  -11.4686    0.0000 C   0  0
   17.5805  -11.4749    0.0000 O   0  0
   17.5788  -13.1247    0.0000 S   0  0
   18.2948  -12.7109    0.0000 N   0  0
   17.1636  -13.8371    0.0000 O   0  0
   17.9890  -13.8371    0.0000 O   0  0
   14.1898  -15.1684    0.0000 N   0  0
   15.0092  -15.2525    0.0000 O   0  0
   15.3410  -14.4989    0.0000 N   0  0
   14.7308  -13.9517    0.0000 C   0  0
   14.0177  -14.3629    0.0000 C   0  0
  8 13  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  5  6  2  0
 11 15  1  0
  5  7  1  0
 15 16  1  0
  8  9  1  0
 15 17  2  0
  3  4  2  0
 15 18  2  0
  9  1  1  0
 22 23  1  0
  4 23  1  0
 22  1  1  0
 20 21  1  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 21 22  2  0
 23 19  2  0
M  CHG  2   5   1   7  -1
M  END

><pIC50 value against TTDS00306>
7.2518119729938

><pIC50 value against TTDR01224>
5.38090666937326

$$$$

  SciTegic07061118172D

 12 11  0  0  0  0            999 V2000
    2.9736  -19.6291    0.0000 C   0  0
    2.9724  -20.4565    0.0000 C   0  0
    3.6872  -20.8694    0.0000 C   0  0
    4.4037  -20.4560    0.0000 C   0  0
    4.4008  -19.6255    0.0000 C   0  0
    3.6854  -19.2164    0.0000 C   0  0
    3.6830  -18.3914    0.0000 C   0  0
    4.3962  -17.9767    0.0000 O   0  5
    2.9673  -17.9810    0.0000 O   0  0
    3.6870  -21.6944    0.0000 C   0  0
    2.9725  -22.1067    0.0000 Cl  0  0
    5.4000  -18.2042    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
 10 11  1  0
M  CHG  2   8  -1  12   1
M  END

><pIC50 value against TTDS00306>
5.36051351073141

><pIC50 value against TTDR01224>
5.41116827440579

$$$$

          11280715332D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   -1.1875    0.7625    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2208   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2250    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.23657200643706

><pIC50 value against TTDR01224>
6.14874165128093

$$$$

  SciTegic07061118172D

 12 11  0  0  0  0            999 V2000
   -2.4631  -11.6006    0.0000 C   0  0
   -2.4643  -12.4277    0.0000 C   0  0
   -1.7498  -12.8405    0.0000 C   0  0
   -1.0335  -12.4272    0.0000 C   0  0
   -1.0364  -11.5970    0.0000 C   0  0
   -1.7516  -11.1880    0.0000 C   0  0
   -1.7540  -10.3632    0.0000 C   0  0
   -1.0410   -9.9487    0.0000 O   0  5
   -2.4694   -9.9530    0.0000 O   0  0
   -1.7578  -13.6625    0.0000 O   0  0
   -2.4760  -14.0678    0.0000 C   0  0
   -0.2207  -10.1427    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
 10 11  1  0
M  CHG  2   8  -1  12   1
M  END

><pIC50 value against TTDS00306>
5.09528445472132

><pIC50 value against TTDR01224>
5.04287180232319

$$$$

  SciTegic02211115552D

 50 54  0  0  0  0            999 V2000
   -5.1473  -20.4625    0.0000 C   0  0
   -5.1484  -21.2898    0.0000 C   0  0
   -4.4336  -21.7027    0.0000 C   0  0
   -3.7172  -21.2894    0.0000 C   0  0
   -3.7200  -20.4588    0.0000 C   0  0
   -4.4354  -20.0497    0.0000 C   0  0
   -3.0020  -21.7007    0.0000 N   0  0
   -4.4421  -19.2204    0.0000 N   0  0
   -3.7760  -18.7336    0.0000 N   0  0
   -4.0334  -17.9497    0.0000 C   0  0
   -4.8583  -17.9522    0.0000 C   0  0
   -5.1110  -18.7375    0.0000 C   0  0
   -5.8908  -18.9952    0.0000 C   0  0
   -6.5112  -18.4432    0.0000 C   0  0
   -7.2946  -18.6999    0.0000 C   0  0
   -7.4665  -19.5082    0.0000 C   0  0
   -6.8446  -20.0592    0.0000 C   0  0
   -6.0587  -19.7996    0.0000 C   0  0
   -5.3452  -17.2862    0.0000 C   0  0
   -5.0119  -16.5315    0.0000 O   0  0
   -6.1679  -17.3748    0.0000 O   0  0
   -6.6560  -16.7088    0.0000 C   0  0
   -7.4774  -16.7975    0.0000 C   0  0
   -3.5504  -17.2808    0.0000 C   0  0
   -2.7297  -17.3646    0.0000 N   0  0
   -2.2468  -16.6957    0.0000 C   0  0
   -1.4221  -16.6876    0.0000 N   0  0
   -1.1695  -15.9022    0.0000 N   0  0
   -1.8384  -15.4193    0.0000 C   0  0
   -2.5044  -15.9062    0.0000 S   0  0
   -3.8883  -16.5281    0.0000 O   0  0
   -1.8409  -14.5943    0.0000 S   0  0
   -1.1276  -14.1796    0.0000 N   0  0
   -2.6417  -14.8042    0.0000 O   0  0
   -2.2583  -13.8750    0.0000 O   0  0
   -2.2882  -21.2871    0.0000 N   0  0
   -1.5731  -21.6985    0.0000 C   0  0
   -0.8593  -21.2849    0.0000 C   0  0
   -1.5718  -22.5235    0.0000 C   0  0
   -2.2856  -22.9371    0.0000 O   0  0
   -0.8567  -22.9349    0.0000 C   0  0
   -0.1442  -21.6962    0.0000 O   0  0
   -0.8606  -20.4599    0.0000 O   0  0
    0.5697  -21.2826    0.0000 C   0  0
    1.2848  -21.6940    0.0000 C   0  0
   -0.8598  -23.7594    0.0000 C   0  0
   -0.1455  -24.1707    0.0000 C   0  0
    0.5693  -23.7570    0.0000 C   0  0
    0.5653  -22.9278    0.0000 C   0  0
   -0.1495  -22.5202    0.0000 C   0  0
 10 24  1  0
 12  8  1  0
 24 25  1  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
  7 36  1  0
 17 18  2  0
 36 37  2  0
 18 13  1  0
 37 38  1  0
 12 13  1  0
 37 39  1  0
  9 10  2  0
 39 40  2  0
 11 19  1  0
 39 41  1  0
  4  5  1  0
 38 42  1  0
 19 20  2  0
 38 43  2  0
  2  3  1  0
 42 44  1  0
 19 21  1  0
 44 45  1  0
  5  6  2  0
 41 46  2  0
 21 22  1  0
 46 47  1  0
  8  9  1  0
 47 48  2  0
 22 23  1  0
 48 49  1  0
 10 11  1  0
 49 50  2  0
 50 41  1  0
M  END

><pIC50 value against TTDS00306>
6.22914798835786

><pIC50 value against TTDR01224>
7.04575749056067

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
    0.6997    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  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  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.29242982390206

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.5750   -2.8250    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4292   -4.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0417   -3.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5625   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2792   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8042   -4.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0375   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8667   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2000   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -1.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3542   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -5.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -4.5792    0.0000 H   0  0  0  0  0  0           0  0  0
    3.5625   -4.5875    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2750   -5.9000    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14 29  1  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 33  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  8  2  0     0  0
 23  2  1  0     0  0
 24 32  1  0     0  0
 25 19  2  0     0  0
 11 26  1  1     0  0
 27 19  1  0     0  0
 28 24  2  0     0  0
 29 39  2  0     0  0
 30 38  1  0     0  0
 31 26  1  0     0  0
 32 15  1  0     0  0
 33 31  1  0     0  0
  1 34  1  1     0  0
 35 37  1  0     0  0
  5 36  1  1     0  0
 37 27  1  0     0  0
 38 35  2  0     0  0
 39 35  1  0     0  0
 26 40  1  6     0  0
  3 41  1  6     0  0
  4 42  1  6     0  0
  9 43  1  1     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  9  1  0     0  0
 24 20  1  0     0  0
 14 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14874165128093

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

          11280715442D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.8500    2.6208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1375   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1375   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0250    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6750    2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583    3.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 19 17  2  0     0  0
  7  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
7.08092190762393

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    8.8875   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2167   -6.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8917   -7.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0542   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5542   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3000   -5.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7167   -7.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -8.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2750   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2750   -1.8792    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14 16  1  0     0  0
 15 18  1  0     0  0
 16 24  1  0     0  0
 17  5  1  0     0  0
 18 23  1  0     0  0
 19 14  2  0     0  0
 20 15  2  0     0  0
 21  9  1  0     0  0
 22  9  2  0     0  0
 23 14  1  0     0  0
 24 27  2  0     0  0
 25  8  1  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 29  1  0     0  0
 29 15  1  0     0  0
  2  8  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715302D 1   1.00000     0.00000     0

 13 14  0     0  0            999 V2000
    1.1125   -4.8292    0.0000 B   0  0  0  0  0  0           0  0  0
    2.1542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -5.7292    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  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  1  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13 11  2  0     0  0
  4  6  2  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.22184874961636

><pIC50 value against TTDR01224>
5.18708664335715

$$$$

          11280715072D 1   1.00000     0.00000     0

 46 49  0     0  0            999 V2000
    8.2917    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7875   -1.3542    0.0000 N   0  3  0  0  0  0           0  0  0
    9.0500    0.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1292   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2750   -4.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9750    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -4.5250    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1000   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7625    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 11  9  1  0     0  0
 12  3  2  0     0  0
 13  8  2  0     0  0
 14 17  2  0     0  0
 15  2  1  0     0  0
 16 31  1  0     0  0
 17 12  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 10  2  0     0  0
 25 10  2  0     0  0
 26  4  1  0     0  0
 27  8  1  0     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
 33 12  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 33  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 41 34  1  0     0  0
 42 35  2  0     0  0
 43 36  2  0     0  0
 44 37  1  0     0  0
 45 41  2  0     0  0
 46 43  1  0     0  0
  6 11  2  0     0  0
 32 16  2  0     0  0
 13 14  1  0     0  0
 42 45  1  0     0  0
 44 46  2  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDS00306>
8.30539480106643

><pIC50 value against TTDR01224>
8.09691001300806

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.2667   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.5292    0.0000 O   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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18  5  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 15  2  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 19  1  0     0  0
 16 20  2  0     0  0
 25 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.58502665202918

$$$$

          11280715452D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
   -1.3083    3.6458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4083   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3083    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.2542    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3583    3.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708    3.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083   -2.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2167    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -4.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.0208    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  1  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 18  1  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14 11  2  0     0  0
  6 15  1  6     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 23  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21  5  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    7.5167   -5.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4792   -1.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1792   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4667   -2.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9417   -2.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -3.4667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -3.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    0.0458    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2417   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.0417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1792   -4.3542    0.0000 H   0  0  0  0  0  0           0  0  0
    2.9417   -3.0292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 23  1  1     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 32  1  0     0  0
 20  1  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 26  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 28  1  0     0  0
  8 27  1  6     0  0
 28 19  1  0     0  0
  2 29  1  1     0  0
 30 15  1  0     0  0
 31 30  1  0     0  0
 32 38  1  0     0  0
  3 33  1  1     0  0
 34 24  1  0     0  0
 35 25  2  0     0  0
 36 35  1  0     0  0
 31 37  1  6     0  0
 38 39  1  0     0  0
 39 36  1  0     0  0
 23 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
  5 43  1  6     0  0
 36 34  2  0     0  0
 13  4  1  0     0  0
  5  6  1  0     0  0
 11  7  1  0     0  0
 31 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

  CDK    5/12/10,14:52

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.8764    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730   -0.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    0.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6618   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3253   -0.6658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    0.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    0.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820   -0.4587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746   -1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6492   -0.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137    0.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
 10  6  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  1  0  0  0  0 
 11 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
  1 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
  3  5  2  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  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
7.20065945054642

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.7417   -1.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -4.2167    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7417   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542   -6.2792    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280715292D 1   1.00000     0.00000     0

 41 42  0     0  0            999 V2000
    2.5417   -3.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1000   -3.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0667   -4.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5125   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5750   -3.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0375   -4.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0542   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -3.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0292   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -3.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1792   -4.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4625   -3.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6167   -4.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1500   -4.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8375   -3.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -4.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4917   -3.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4292   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6167   -4.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -4.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9000   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2042   -4.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0125   -3.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -4.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0250   -3.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9917   -2.9042    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  5  1  0     0  0
  8 11  1  0     0  0
  9  8  1  0     0  0
 10 15  1  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15 37  1  0     0  0
 16 12  1  0     0  0
 17 30  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30 16  1  0     0  0
 31  9  1  0     0  0
 32 12  2  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35  7  1  0     0  0
 36  7  1  0     0  0
 37 41  2  0     0  0
 38 13  1  0     0  0
 39 13  1  0     0  0
 40 13  1  0     0  0
 41 30  1  0     0  0
 14 15  2  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

  CDK    9/16/09,10:1

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0315  -13.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508  -12.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476  -12.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295  -11.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185  -12.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153  -12.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301  -11.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479  -12.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352  -13.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657  -13.3207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791  -12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588  -14.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229  -12.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722  -13.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076  -11.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826  -11.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173  -11.0764    0.0000 C   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 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
8.14874165128093

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
   -1.9540   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1895   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    1.9531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.1524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    2.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    0.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -1.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -0.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
 21  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 15  2  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  1  0  0  0
  5 19  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

          11280715472D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    4.7417   -9.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0375   -7.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -7.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -9.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1792   -9.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7667   -4.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -6.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -8.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -7.8500    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  3  2  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 18  2  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18 19  1  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
  5  7  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.11350927482752

><pIC50 value against TTDR01224>
6.80687540164554

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 17  0     0  0            999 V2000
    4.9375   -3.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7000   -3.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5167   -2.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7292   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3167   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4792   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -4.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -2.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8917   -2.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3375   -3.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3667   -3.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9125   -2.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5292   -2.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4625   -1.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417   -2.8625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8292   -4.4667    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  4  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  1  1  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  5  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.74472749489669

$$$$

  SciTegic12011114242D

 18 18  0  0  0  0            999 V2000
    4.1447   -4.2087    0.0000 C   0  0
    4.1435   -5.0361    0.0000 N   0  0
    4.8585   -5.4490    0.0000 C   0  0
    5.5750   -5.0356    0.0000 C   0  0
    5.5721   -4.2051    0.0000 C   0  0
    4.8567   -3.7958    0.0000 C   0  0
    6.2820   -3.7911    0.0000 N   0  3
    6.9984   -4.2027    0.0000 C   0  0
    7.7108   -3.7881    0.0000 C   0  0
    7.7082   -2.9621    0.0000 C   0  0
    6.9871   -2.5525    0.0000 C   0  0
    6.2776   -2.9694    0.0000 C   0  0
    6.2901   -5.4471    0.0000 S   0  0
    6.2914   -6.2721    0.0000 N   0  0
    6.6964   -4.7296    0.0000 O   0  0
    7.1131   -5.4463    0.0000 O   0  0
    8.4206   -2.5460    0.0000 C   0  0
    5.3547   -2.8252    0.0000 Cl  0  5
  8  9  1  0
  1  2  2  0
  9 10  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  5  6  2  0
  4 13  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 13 15  2  0
 13 16  2  0
  7  8  2  0
 10 17  1  0
  3  4  2  0
M  CHG  2   7   1  18  -1
M  END

><pIC50 value against TTDS00306>
6.40782324260413

><pIC50 value against TTDR01224>
5.34103515733556

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    5.3542  -17.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375  -17.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5375  -16.4042    0.0000 N   0  3  0  0  0  0           0  0  0
    5.3542  -18.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250  -13.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6625  -17.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9667  -17.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500  -16.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375  -17.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -18.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333  -17.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167  -16.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042  -16.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333  -16.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500  -17.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250  -17.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042  -16.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -14.5417    0.0000 O   0  5  0  0  0  0           0  0  0
    2.0167  -13.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042  -13.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250  -12.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167  -16.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000  -17.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125  -17.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875  -16.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208  -17.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -18.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000  -18.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583  -15.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250  -17.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208  -18.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083  -17.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875  -17.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000  -18.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958  -18.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 25  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16  7  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22  5  2  0     0  0
 23  2  1  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 13  2  0     0  0
 27 11  1  0     0  0
 28 10  2  0     0  0
 29 28  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 35  1  0     0  0
 10  7  1  0     0  0
 29 24  2  0     0  0
 15 11  1  0     0  0
 34 36  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    7.5042   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0417   -6.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0875   -5.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9792   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -5.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -5.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -4.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1625   -2.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0000   -3.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8042   -5.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7875   -4.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.0792    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  2  2  0     0  0
  7 10  1  0     0  0
  8  1  2  0     0  0
  9  8  1  0     0  0
 10 16  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13 12  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16 31  1  0     0  0
 17  3  1  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22 10  2  0     0  0
 23  5  1  0     0  0
 24 11  1  0     0  0
 25 12  1  0     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 17  2  0     0  0
 31 34  2  0     0  0
 32  9  1  0     0  0
 33 29  2  0     0  0
 34 30  1  0     0  0
  9  2  1  0     0  0
 31 33  1  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
5.79588001734407

$$$$

          11280714532D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    2.0042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125   -5.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5375   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5750   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5875   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0917   -6.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6167   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -3.3417    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  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11 20  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  4  2  0     0  0
 16 23  1  0     0  0
 17 22  1  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24  7  1  0     0  0
 25  6  1  0     0  0
 26 17  2  0     0  0
 27 16  2  0     0  0
 28 16  1  0     0  0
 29 17  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.58502665202918

><pIC50 value against TTDR01224>
6.46218090492673

$$$$

  SciTegic01161211212D

 18 19  0  0  0  0            999 V2000
   -0.7939   -8.0285    0.0000 C   0  0
   -0.7951   -8.8567    0.0000 N   0  0
   -0.0795   -9.2699    0.0000 C   0  0
    0.6376   -8.8562    0.0000 C   0  0
    0.6347   -8.0249    0.0000 C   0  0
   -0.0813   -7.6153    0.0000 C   0  0
    1.3484   -7.6093    0.0000 O   0  0
    1.3534   -9.2680    0.0000 S   0  0
    2.0679   -8.8539    0.0000 N   0  0
    0.9342   -9.9804    0.0000 O   0  0
    1.7600   -9.9804    0.0000 O   0  0
    1.3452   -6.7835    0.0000 C   0  0
    2.0606   -6.3727    0.0000 C   0  0
    2.0579   -5.5477    0.0000 C   0  0
    1.3406   -5.1368    0.0000 C   0  0
    0.6246   -5.5568    0.0000 C   0  0
    0.6309   -6.3804    0.0000 C   0  0
    1.3364   -4.3110    0.0000 F   0  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
M  END

><pIC50 value against TTDS00306>
7.02502800570193

><pIC50 value against TTDR01224>
5.03810452633215

$$$$

  SciTegic12141210072D

 38 39  0  0  0  0            999 V2000
   12.3445   -3.3568    0.0000 C   0  0
    1.7243   -3.3568    0.0000 C   0  0
   13.1522   -3.1334    0.0000 S   0  0
    0.9280   -3.1162    0.0000 S   0  0
   11.6914   -2.8585    0.0000 S   0  0
    2.3887   -2.8413    0.0000 S   0  0
    3.0589   -3.3224    0.0000 C   0  0
   11.0212   -3.3396    0.0000 C   0  0
    1.9820   -4.1129    0.0000 N   0  0
   12.0981   -4.1301    0.0000 N   0  0
    2.8069   -4.0958    0.0000 N   0  0
   11.2790   -4.1129    0.0000 N   0  0
   10.2995   -2.9272    0.0000 N   0  0
    3.7692   -2.9100    0.0000 N   0  0
    4.4852   -3.3396    0.0000 C   0  0
    9.5949   -3.3396    0.0000 C   0  0
   13.3756   -3.9411    0.0000 O   0  0
   12.9230   -2.3257    0.0000 O   0  0
    1.1572   -2.3257    0.0000 O   0  0
    0.6932   -3.9239    0.0000 O   0  0
    8.5638   -4.8691    0.0000 C   0  0
    6.6219   -4.5941    0.0000 C   0  0
   13.9427   -2.9100    0.0000 N   0  0
    0.1261   -2.8928    0.0000 N   0  0
    5.9173   -3.3396    0.0000 N   0  0
    8.1686   -3.3396    0.0000 N   0  0
    4.4738   -4.1645    0.0000 O   0  0
    9.5949   -4.1645    0.0000 O   0  0
    8.8845   -2.9272    0.0000 C   0  0
    5.2070   -2.9272    0.0000 C   0  0
    7.3379   -4.1817    0.0000 O   0  0
    9.3887   -4.8691    0.0000 O   0  0
    5.9116   -4.1645    0.0000 C   0  0
    8.1628   -4.1645    0.0000 C   0  0
    7.4582   -2.9272    0.0000 C   0  0
    6.6333   -2.9444    0.0000 C   0  0
    8.1514   -5.5908    0.0000 O   0  0
    6.6162   -5.4190    0.0000 O   0  0
  2  6  1  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7 14  1  0
  8  5  1  0
  9 11  1  0
 10  1  2  0
 11  7  2  0
 12 10  1  0
 13  8  1  0
 14 15  1  0
 15 30  1  0
 16 13  1  0
 17  3  2  0
 18  3  2  0
 19  4  2  0
 20  4  2  0
 21 34  1  0
 22 33  1  0
 23  3  1  0
 24  4  1  0
 25 36  1  0
 26 29  1  0
 27 15  2  0
 28 16  2  0
 29 16  1  0
 30 25  1  0
 31 22  2  0
 32 21  2  0
 33 25  1  0
 34 26  1  0
 35 26  1  0
 36 35  1  0
 37 21  1  0
 38 22  1  0
  8 12  2  0
  9  2  2  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
8.06550154875643

$$$$

  SciTegic02211115552D

 53 58  0  0  0  0            999 V2000
   13.5486  -10.9791    0.0000 C   0  0
   13.5474  -11.8065    0.0000 C   0  0
   14.2622  -12.2194    0.0000 C   0  0
   14.9787  -11.8060    0.0000 C   0  0
   14.9758  -10.9755    0.0000 C   0  0
   14.2604  -10.5664    0.0000 C   0  0
   15.6938  -12.2174    0.0000 N   0  0
   14.2538   -9.7371    0.0000 N   0  0
   14.9198   -9.2502    0.0000 N   0  0
   14.6625   -8.4664    0.0000 C   0  0
   13.8375   -8.4688    0.0000 C   0  0
   13.5849   -9.2542    0.0000 C   0  0
   12.8050   -9.5118    0.0000 C   0  0
   12.1903   -8.9599    0.0000 C   0  0
   11.4071   -9.2166    0.0000 C   0  0
   11.2374  -10.0249    0.0000 C   0  0
   11.8571  -10.5759    0.0000 C   0  0
   12.6379  -10.3163    0.0000 C   0  0
   13.3506   -7.8028    0.0000 C   0  0
   13.6839   -7.0482    0.0000 O   0  0
   12.5304   -7.8915    0.0000 O   0  0
   12.0435   -7.2255    0.0000 C   0  0
   11.2233   -7.3142    0.0000 C   0  0
   15.1454   -7.7975    0.0000 C   0  0
   15.9661   -7.8812    0.0000 N   0  0
   16.4490   -7.2124    0.0000 C   0  0
   17.2738   -7.2043    0.0000 N   0  0
   17.5263   -6.4188    0.0000 N   0  0
   16.8574   -5.9359    0.0000 C   0  0
   16.1914   -6.4228    0.0000 S   0  0
   14.8076   -7.0448    0.0000 O   0  0
   16.8550   -5.1109    0.0000 S   0  0
   17.5682   -4.6963    0.0000 N   0  0
   16.0542   -5.3208    0.0000 O   0  0
   16.4375   -4.3917    0.0000 O   0  0
   16.4076  -11.8038    0.0000 N   0  0
   17.1227  -12.2152    0.0000 C   0  0
   17.8365  -11.8015    0.0000 C   0  0
   17.1240  -13.0402    0.0000 C   0  0
   16.4102  -13.4538    0.0000 O   0  0
   17.7391  -13.4599    0.0000 C   0  0
   18.5517  -12.2129    0.0000 C   0  0
   17.8353  -10.9765    0.0000 O   0  0
   18.5485  -13.0386    0.0000 C   0  0
   19.2628  -13.4499    0.0000 C   0  0
   19.9776  -13.0362    0.0000 C   0  0
   19.9736  -12.2069    0.0000 C   0  0
   19.2588  -11.7994    0.0000 C   0  0
   17.6793  -14.2017    0.0000 C   0  0
   18.2936  -14.6213    0.0000 C   0  0
   18.9656  -14.2985    0.0000 C   0  0
   19.0194  -13.5519    0.0000 C   0  0
   18.4043  -13.1356    0.0000 C   0  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
  7 36  1  0
 17 18  2  0
 36 37  2  0
 18 13  1  0
 37 38  1  0
 12 13  1  0
 37 39  1  0
  9 10  2  0
 39 40  2  0
 11 19  1  0
 39 41  1  0
  4  5  1  0
 38 42  1  0
 19 20  2  0
 38 43  2  0
  2  3  1  0
 42 44  2  0
 19 21  1  0
 44 45  1  0
  5  6  2  0
 45 46  2  0
 21 22  1  0
 46 47  1  0
  8  9  1  0
 47 48  2  0
 48 42  1  0
 22 23  1  0
 41 49  2  0
 10 11  1  0
 49 50  1  0
 10 24  1  0
 50 51  2  0
 12  8  1  0
 51 52  1  0
 24 25  1  0
 52 53  2  0
 53 41  1  0
M  END

><pIC50 value against TTDS00306>
6.58502665202918

><pIC50 value against TTDR01224>
6.38721614328026

$$$$

  SciTegic01161211222D

 17 17  0  0  0  0            999 V2000
   13.8196   -3.6145    0.0000 C   0  0
   13.8185   -4.4414    0.0000 C   0  0
   14.5329   -4.8540    0.0000 C   0  0
   15.2488   -4.4409    0.0000 C   0  0
   15.2460   -3.6109    0.0000 C   0  0
   14.5311   -3.2020    0.0000 C   0  0
   14.5286   -2.3775    0.0000 S   0  0
   15.2414   -1.9630    0.0000 N   0  0
   13.7252   -2.5860    0.0000 O   0  0
   14.1084   -1.6573    0.0000 O   0  0
   14.5327   -5.6786    0.0000 Cl  0  0
   15.9636   -4.8520    0.0000 S   0  0
   15.9648   -5.6766    0.0000 N   0  0
   16.1738   -4.0518    0.0000 O   0  0
   16.7568   -5.0637    0.0000 O   0  0
   13.1041   -4.8530    0.0000 Cl  0  0
   13.1055   -3.2024    0.0000 N   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 12 15  2  0
  3  4  2  0
  2 16  1  0
  7  8  1  0
  1 17  1  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
5.21467016498923

$$$$

          11280715122D 1   1.00000     0.00000     0

 60 64  0     0  0            999 V2000
    7.7083   -3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7000   -2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7625   -2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -2.9583    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1042   -2.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3625   -2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3125   -1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5042   -2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7250   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8125   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1542   -2.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7208   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7083   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7208   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.1500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2792   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6167   -1.8958    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8708   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0208   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.1958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0208   -2.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0208   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3208   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7667   -1.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0208   -0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5667    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7667    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5792   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
 30 26  1  0     0  0
  5  8  2  0     0  0
 13 14  1  0     0  0
 25 29  2  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  5  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12 10  2  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  6  2  0     0  0
 19  6  2  0     0  0
 20 10  1  0     0  0
 21  9  2  0     0  0
 22  6  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
 27 13  1  0     0  0
 28 20  2  0     0  0
 29 28  1  0     0  0
 32 31  1  0     0  0
 33 31  2  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
 36 35  1  0     0  0
 37 33  1  0     0  0
 38 33  1  0     0  0
 39 41  1  0     0  0
 40 39  1  0     0  0
 41 37  1  0     0  0
 42 32  1  0     0  0
 43 37  1  0     0  0
 44 40  2  0     0  0
 45 44  1  0     0  0
 46 32  2  0     0  0
 47 32  2  0     0  0
 48 36  2  0     0  0
 49 36  2  0     0  0
 50 44  1  0     0  0
 51 39  2  0     0  0
 52 36  1  0     0  0
 53 45  2  0     0  0
 54 45  1  0     0  0
 55 40  1  0     0  0
 56 41  1  0     0  0
 57 42  1  0     0  0
 58 59  1  0     0  0
 59 55  2  0     0  0
 60 56  1  0     0  0
 35 38  2  0     0  0
 42 43  1  0     0  0
 50 58  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
6.34678748622466

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 26  0     1  0            999 V2000
    2.0291  -18.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8541  -18.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1109  -17.4951    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4416  -17.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7766  -17.4951    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8959  -17.2412    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9919  -17.2405    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8200  -16.4336    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5433  -18.9460    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3383  -18.9472    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5650  -17.7237    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2331  -17.2397    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792  -16.4547    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1543  -16.4536    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4642  -15.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2855  -15.8805    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7712  -15.2145    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4366  -14.4594    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6118  -14.3743    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1298  -15.0413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9216  -13.7920    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3292  -13.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6150  -14.2390    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2283  -13.3447    0.0000 O   0  0  0  0  0  0           0  0  0
  3  6  1  1     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  6  1  0     0  0
  5  7  1  1     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
  1  9  1  6     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 13 15  1  0     0  0
  2 10  1  6     0  0
 18 21  1  0     0  0
  6 11  1  0     0  0
 21 22  1  0     0  0
  5  1  1  0     0  0
 21 23  2  0     0  0
  1  2  1  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR01224>
5.36653154442041

$$$$

          11280715422D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.1167    0.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -3.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1167    0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.6792    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  6  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19  5  1  0     0  0
 20 12  1  0     0  0
 21 19  2  0     0  0
 22 21  1  0     0  0
 15 18  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

          11280715452D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    2.1167    0.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3875    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3792   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1375   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3458    0.6333    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 15  1  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 14  2  0     0  0
 16 10  2  0     0  0
 18 10  1  0     0  0
  3  4  2  0     0  0
 12  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.18708664335714

><pIC50 value against TTDR01224>
7.05060999335509

$$$$

  SciTegic01161211232D

 15 16  0  0  0  0            999 V2000
   11.2302   -0.1957    0.0000 C   0  0
   11.2290   -1.0227    0.0000 C   0  0
   11.9434   -1.4352    0.0000 C   0  0
   12.6595   -1.0222    0.0000 C   0  0
   12.6566   -0.1921    0.0000 C   0  0
   11.9416    0.2169    0.0000 C   0  0
   11.9363    1.0386    0.0000 C   0  0
   12.6508    1.4523    0.0000 C   0  0
   12.6487    2.2762    0.0000 C   0  0
   11.9328    2.6871    0.0000 C   0  0
   11.2176    2.2683    0.0000 C   0  0
   11.2233    1.4458    0.0000 C   0  0
   11.9432   -2.2598    0.0000 B   0  0
   11.2291   -2.6720    0.0000 O   0  0
   12.6572   -2.6723    0.0000 O   0  0
  7  8  2  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  7  1  0
  6  1  1  0
  3 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 13 15  1  0
M  END

><pIC50 value against TTDS00306>
5.34678748622466

><pIC50 value against TTDR01224>
5.43179827593301

$$$$

          11280714462D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    2.8875   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.2000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2167   -3.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6292   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1542   -2.6375    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7625   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6667   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4917   -3.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4625   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0333   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -2.0292    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  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  2  1  0     0  0
 15 18  1  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
  5  6  2  0     0  0
 15 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

  SciTegic05161214222D

 59 61  0  0  0  0            999 V2000
   -0.2252   -1.5517    0.0000 N   0  0
   -0.2255   -0.7267    0.0000 C   0  0  2  0  0  0
    0.4913   -0.3078    0.0000 O   0  0
    0.4940    0.5118    0.0000 C   0  0  1  0  0  0
   -0.2193    0.9298    0.0000 C   0  0  2  0  0  0
   -0.9377    0.5190    0.0000 C   0  0  1  0  0  0
   -0.9388   -0.3100    0.0000 C   0  0  1  0  0  0
   -1.6572   -0.7181    0.0000 O   0  0
   -1.6516    0.9349    0.0000 O   0  0
   -0.2190    1.7548    0.0000 O   0  0
    1.2079    0.9246    0.0000 C   0  0
    1.9215    0.5083    0.0000 O   0  0
   -2.3705   -0.3054    0.0000 C   0  0
   -3.0848   -0.7135    0.0000 O   0  0
   -2.3655    0.5196    0.0000 C   0  0
   -1.6477    1.7599    0.0000 C   0  0
    1.9171   -0.3167    0.0000 C   0  0
    2.6307   -0.7331    0.0000 C   0  0
    1.2032   -0.7254    0.0000 O   0  0
   -0.9298    2.1690    0.0000 O   0  0
   -2.3615    2.1716    0.0000 C   0  0
    0.4991    2.1635    0.0000 C   0  0  1  0  0  0
    1.2072    1.7484    0.0000 O   0  0
    1.9220    2.1559    0.0000 C   0  0  1  0  0  0
    1.9288    2.9773    0.0000 C   0  0  2  0  0  0
    1.2154    3.3969    0.0000 C   0  0  1  0  0  0
    0.4953    2.9869    0.0000 C   0  0  1  0  0  0
   -0.2191    3.4021    0.0000 O   0  0
    1.2199    4.2281    0.0000 O   0  0
    2.6450    3.3860    0.0000 O   0  0
    2.6333    1.7355    0.0000 C   0  0
    2.6283    0.9106    0.0000 O   0  0
   -0.2168    2.5760    0.0000 H   0  0
   -0.2167    4.2313    0.0000 C   0  0
   -0.9300    4.6417    0.0000 C   0  0
    0.4989    4.6458    0.0000 O   0  0
    1.9366    4.6362    0.0000 C   0  0
    1.9411    5.4612    0.0000 O   0  0
    2.6488    4.2193    0.0000 C   0  0
    3.3574    2.9699    0.0000 C   0  0
    4.0739    3.3788    0.0000 O   0  0
    3.3532    2.1449    0.0000 C   0  0
    3.3403    0.4937    0.0000 C   0  0
    3.3353   -0.3312    0.0000 O   0  0
    4.0572    0.9019    0.0000 C   0  0
    1.9654   -4.3943    0.0000 C   0  0
    1.9324   -5.2186    0.0000 S   0  0
    2.6297   -5.6594    0.0000 N   0  0
    1.1076   -5.1775    0.0000 O   0  0
    1.4899   -5.9085    0.0000 O   0  0
    1.2034   -1.5206    0.0000 N   0  0
    0.4981   -1.9486    0.0000 C   0  0
    0.5161   -2.7734    0.0000 S   0  0
    1.9237   -1.9216    0.0000 C   0  0
    1.9366   -2.7465    0.0000 C   0  0
    1.2274   -3.1687    0.0000 C   0  0
    1.2399   -3.9928    0.0000 C   0  0
    2.6715   -3.9669    0.0000 C   0  0
    2.6555   -3.1441    0.0000 C   0  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 26 29  1  1
 25 30  1  6
 24 31  1  1
 31 32  1  0
 22 33  1  1
 28 34  1  0
  2  1  1  1
 34 35  1  0
  2  3  1  0
 34 36  2  0
  2  7  1  0
 29 37  1  0
  3  4  1  0
 37 38  2  0
  4  5  1  0
 37 39  1  0
  5  6  1  0
 30 40  1  0
  6  7  1  0
 40 41  2  0
  7  8  1  6
 40 42  1  0
  6  9  1  1
 32 43  1  0
  5 10  1  6
 43 44  2  0
  4 11  1  1
 43 45  1  0
 11 12  1  0
  8 13  1  0
 46 47  1  0
 13 14  2  0
 47 48  1  0
 13 15  1  0
 47 49  2  0
  9 16  1  0
 47 50  2  0
 12 17  1  0
 17 18  1  0
 51 52  1  0
 52  1  1  0
 17 19  2  0
 52 53  2  0
 16 20  2  0
 54 51  1  0
 16 21  1  0
 54 55  1  0
 22 10  1  0
 55 56  2  0
 22 23  1  0
 56 57  1  0
 57 46  2  0
 22 27  1  0
 46 58  1  0
 23 24  1  0
 58 59  2  0
 59 55  1  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR01224>
5.34008379993015

$$$$

  SciTegic01161211252D

 18 18  0  0  0  0            999 V2000
    5.8896  -11.5824    0.0000 C   0  0
    4.4587  -11.5753    0.0000 C   0  0
    4.4556  -12.4025    0.0000 C   0  0
    5.1748  -12.8178    0.0000 C   0  0
    5.8883  -12.4053    0.0000 C   0  0
    6.6025  -12.8182    0.0000 S   0  0
    6.6021  -13.6432    0.0000 N   0  0
    7.4368  -12.8173    0.0000 O   0  0
    6.8265  -12.0186    0.0000 O   0  0
    5.1747  -11.1655    0.0000 C   0  0
    3.7458  -11.1601    0.0000 C   0  0
    3.0298  -11.5699    0.0000 N   0  0
    2.3169  -11.1547    0.0000 C   0  0
    2.3200  -10.3297    0.0000 O   0  0
    1.6009  -11.5645    0.0000 C   0  0
    0.8880  -11.1493    0.0000 C   0  0
    1.5977  -12.3895    0.0000 C   0  0
    1.0125  -12.1458    0.0000 C   0  0
  3  4  1  0
  6  9  2  0
 10  2  1  0
  4  5  2  0
  2 11  1  0
  5  1  1  0
 11 12  1  0
  1 10  2  0
 12 13  1  0
  5  6  1  0
 13 14  2  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 15 16  1  0
 15 17  1  0
  6  8  2  0
 15 18  1  0
M  END

><pIC50 value against TTDS00306>
7.54363396687096

><pIC50 value against TTDR01224>
6.46980030179692

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    4.8667   -0.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -6.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0125   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -6.6625    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  2  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 19  1  0     0  0
  8 17  1  0     0  0
  9 20  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19  4  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

          11280715292D 1   1.00000     0.00000     0

 41 42  0     0  0            999 V2000
    2.5417   -3.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1000   -3.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0667   -4.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5125   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5750   -3.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0375   -4.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0542   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -3.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0292   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9750   -3.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4625   -3.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6167   -4.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1500   -4.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8375   -3.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4917   -3.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -4.1542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4292   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6167   -4.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1000   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -4.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9000   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2042   -4.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0125   -3.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -4.3042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0250   -3.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9917   -2.9042    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  5  1  0     0  0
  8 11  1  0     0  0
  9  8  1  0     0  0
 10 15  1  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15 37  1  0     0  0
 16 12  1  0     0  0
 17 20  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20 16  1  0     0  0
 21  2  1  0     0  0
 22  2  1  0     0  0
 23  1  1  0     0  0
 24  1  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31  9  1  0     0  0
 32 12  2  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35  7  1  0     0  0
 36  7  1  0     0  0
 37 41  2  0     0  0
 38 13  1  0     0  0
 39 13  1  0     0  0
 40 13  1  0     0  0
 41 20  1  0     0  0
 14 15  2  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -1.1500   -0.2542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7958   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4417    1.3708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3708   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9750    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9333   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0292    2.6583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1958    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542    2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    1.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9500   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9000    1.6083    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2042   -2.3875    0.0000 S   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 15  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10  7  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 11 13  2  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.08618614761628

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.3167   -1.6250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8000   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7500   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5667   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -2.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3292   -0.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8000   -1.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1167   -3.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9458   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0542   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 14  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11 12  1  0     0  0
 12 17  1  0     0  0
 13  1  1  0     0  0
 14 27  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 20  2  0     0  0
 18  4  2  0     0  0
 19  4  2  0     0  0
 20 13  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24  9  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 28  2  0     0  0
 28 20  1  0     0  0
  8 10  1  0     0  0
 12 14  2  0     0  0
  7  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR01224>
7.60205999132796

$$$$

          11280714522D 1   1.00000     0.00000     0

 42 44  0     0  0            999 V2000
    2.7917   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -2.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8000   -4.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3250   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -3.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -3.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8792   -5.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1500   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -4.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 19  1  0     0  0
 11 24  1  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 11  1  0     0  0
 22  3  1  0     0  0
 23  4  1  0     0  0
 24 25  1  0     0  0
 25 10  1  0     0  0
 26 12  2  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29  7  1  0     0  0
 30  6  1  0     0  0
 31 20  2  0     0  0
 32 20  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 13  2  0     0  0
 36 14  1  0     0  0
 37 27  2  0     0  0
 38 28  1  0     0  0
 39 36  2  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
 42 40  2  0     0  0
  6  7  1  0     0  0
 41 38  2  0     0  0
 37 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

  SciTegic01161211222D

 27 28  0  0  0  0            999 V2000
   -3.4181    0.7792    0.0000 C   0  0
   -3.4193   -0.0482    0.0000 C   0  0
   -2.7044   -0.4610    0.0000 C   0  0
   -1.9880   -0.0477    0.0000 C   0  0
   -1.9909    0.7828    0.0000 C   0  0
   -2.7062    1.1920    0.0000 C   0  0
   -4.1327    1.1915    0.0000 O   0  0
   -4.8470    0.7789    0.0000 C   0  0
   -4.1341   -0.4601    0.0000 O   0  0
   -1.2779    1.1980    0.0000 C   0  0
   -0.5619    0.7882    0.0000 C   0  0
    0.1510    1.2034    0.0000 C   0  0
    0.8670    0.7936    0.0000 C   0  0
    0.1479    2.0284    0.0000 O   0  0
    1.5799    1.2088    0.0000 C   0  0
    2.2959    0.7990    0.0000 C   0  0
    1.5768    2.0338    0.0000 O   0  0
    3.0089    1.2142    0.0000 C   0  0
    3.7249    0.8044    0.0000 C   0  0
    3.7253   -0.0178    0.0000 C   0  0
    4.4405   -0.4275    0.0000 C   0  0
    5.1544   -0.0122    0.0000 C   0  0
    5.1486    0.8170    0.0000 C   0  0
    4.4329    1.2230    0.0000 C   0  0
    5.8601    1.2347    0.0000 O   0  0
    6.5775    0.8274    0.0000 C   0  0
    5.8710   -0.4211    0.0000 O   0  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
 16 18  2  0
  2  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 22 27  1  0
M  END

><pIC50 value against TTDS00306>
6.42021640338319

><pIC50 value against TTDR01224>
5.61798295742513

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 I   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
8.79588001734407

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
   -0.5750   -9.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2583   -8.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3000   -9.5417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6208  -10.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5333   -7.9750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3458  -10.5792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2125   -7.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -4.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4958   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625  -11.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -6.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -8.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9708   -8.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1750   -8.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0042   -8.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -9.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9375   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1333   -7.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2208  -10.0250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0333   -9.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0333   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542  -10.6042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0625  -10.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3875   -7.4917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8458   -7.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625  -11.6875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9583  -11.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2875  -11.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1000   -5.9000    0.0000 Cl  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  5  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 34  1  0     0  0
 13 15  1  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16  8  2  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26  4  1  0     0  0
 27  4  1  0     0  0
 28  9  2  0     0  0
 29  6  1  0     0  0
 30  6  1  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34 35  2  0     0  0
 35 14  1  0     0  0
 36 10  1  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 15  1  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.25963731050576

><pIC50 value against TTDR01224>
5.63827216398241

$$$$

          05140812122D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -2.9148   -9.7846    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2072  -10.2134    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4842   -9.8150    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4676   -8.9881    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1799   -8.5611    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -8.9618    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6372  -10.1830    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3435   -9.7565    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0659  -10.1550    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3273   -8.9317    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7457   -8.5887    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0323   -8.1786    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3404   -9.3073    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1490   -7.8690    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6814   -8.5924    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6759   -9.4172    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3887   -9.8310    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1050   -9.4198    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1038   -8.5905    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3904   -8.1805    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8176   -8.1768    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5292   -7.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2336   -8.8893    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4017   -7.4643    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 11 14  2  0     0  0
  1  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  8 10  2  0     0  0
 19 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  4 11  1  0     0  0
 21 23  2  0     0  0
  5  6  2  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
8.39794000867204

$$$$

  SciTegic02271217242D

 25 27  0  0  0  0            999 V2000
    9.5483  -17.2944    0.0000 O   0  0
    9.1404  -16.5827    0.0000 S   0  0
    8.7280  -17.2918    0.0000 O   0  0
    5.5594  -15.3505    0.0000 C   0  0
    5.5583  -16.1771    0.0000 C   0  0
    6.2723  -16.5896    0.0000 C   0  0
    6.2705  -14.9383    0.0000 C   0  0
    6.9852  -15.3470    0.0000 C   0  0
    6.9886  -16.1792    0.0000 C   0  0
    7.7070  -16.5901    0.0000 C   0  0
    8.4267  -16.1733    0.0000 N   0  0
    8.4232  -15.3411    0.0000 C   0  0
    7.7001  -14.9256    0.0000 C   0  0
    7.7110  -17.4107    0.0000 C   0  0
    6.9968  -17.8242    0.0000 C   0  0
    6.9987  -18.6475    0.0000 C   0  0
    7.7140  -19.0585    0.0000 C   0  0
    8.4290  -18.6400    0.0000 C   0  0
    8.4236  -17.8180    0.0000 C   0  0
    9.8541  -16.1694    0.0000 N   0  0
    4.8456  -14.9387    0.0000 O   0  0
    4.1320  -15.3509    0.0000 C   0  0
    7.7160  -19.8861    0.0000 N   0  3
    8.4314  -20.2953    0.0000 O   0  0
    7.0040  -20.3010    0.0000 O   0  5
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 23 24  2  0
 23 25  1  0
 17 23  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDS00306>
6.49485002168009

><pIC50 value against TTDR01224>
5.28291227507298

$$$$

          11280714542D 1   1.00000     0.00000     0

 48 53  0     1  0            999 V2000
    9.7125   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3917   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    9.2375   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -3.0750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3792   -3.0792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8958   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6292   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -3.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -4.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5625   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6708   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792   -4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -0.8875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1833   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.9542    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3792   -3.9667    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.9083   -5.2792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 32  1  1     0  0
 16  4  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19  7  1  0     0  0
 20 15  1  0     0  0
 21 14  2  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 12  1  0     0  0
 25 41  1  0     0  0
 26  9  2  0     0  0
 27  2  1  0     0  0
 28 11  2  0     0  0
 29 36  1  0     0  0
 30 16  2  0     0  0
 31 25  2  0     0  0
 32 34  1  0     0  0
 33 29  2  0     0  0
 34 37  1  0     0  0
 35 21  1  0     0  0
 36 19  1  0     0  0
 37 25  1  0     0  0
  3 38  1  1     0  0
  7 39  1  1     0  0
 40 30  1  0     0  0
 41 44  1  0     0  0
 42 35  1  0     0  0
 32 43  1  6     0  0
 44 45  1  0     0  0
 45 42  1  0     0  0
  5 46  1  6     0  0
  6 47  1  6     0  0
 12 48  1  1     0  0
 14 16  1  0     0  0
 35 40  2  0     0  0
 18  6  1  0     0  0
  5  8  1  0     0  0
 17 12  1  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280715542D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   -1.1514   -9.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1526  -10.2232    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4378  -10.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2787  -10.2227    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2758   -9.3922    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4396   -8.9830    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8660   -8.9835    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.5833   -8.5708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4542   -8.2686    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2756   -9.6996    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9938  -10.6341    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7076  -10.2204    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4227  -10.6318    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7063   -9.3954    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1365  -10.2182    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8517  -10.6296    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9887   -8.9770    0.0000 F   0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
  4  5  2  0     0  0
  7 10  2  0     0  0
  2  3  2  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 13 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  5 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.01322826573375

><pIC50 value against TTDR01224>
7.74472749489669

$$$$

          11280715292D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    7.5042   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0875   -5.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -6.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5375   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -5.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -4.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1625   -2.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0000   -3.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8042   -5.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7875   -4.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -4.7792    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  9  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  8  1  0     0  0
 16 31  1  0     0  0
 17  2  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  9  2  0     0  0
 23  3  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 13  1  0     0  0
 27 12  1  0     0  0
 28 14  1  0     0  0
 29 17  1  0     0  0
 30 17  2  0     0  0
 31 32  2  0     0  0
 32 30  1  0     0  0
 33 29  2  0     0  0
 15  6  2  0     0  0
 31 33  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280714462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.7625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0917   -3.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2958   -2.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833   -3.9250    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3667   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -2.6875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2792   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7208   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0083   -3.1000    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
    0.5667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.4500    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  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 24  1  0     0  0
 19 22  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
  4  6  2  0     0  0
 23 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

  SciTegic05161214222D

 25 26  0  0  0  0            999 V2000
   10.5516   -1.7199    0.0000 C   0  0
   10.5504   -2.5469    0.0000 C   0  0
   11.2650   -2.9595    0.0000 C   0  0
   11.9810   -2.5464    0.0000 C   0  0
   11.9781   -1.7163    0.0000 C   0  0
   11.2632   -1.3073    0.0000 C   0  0
    9.8374   -1.3078    0.0000 N   0  0
    9.1234   -1.7202    0.0000 C   0  0
    8.4092   -1.3081    0.0000 N   0  0
    9.1236   -2.5448    0.0000 S   0  0
   12.6957   -2.9576    0.0000 S   0  0
   13.4092   -2.5441    0.0000 N   0  0
   12.2772   -3.6690    0.0000 O   0  0
   13.1017   -3.6690    0.0000 O   0  0
    8.4090   -0.4836    0.0000 C   0  0  2  0  0  0
    9.1264   -0.0671    0.0000 O   0  0
    9.1282    0.7539    0.0000 C   0  0  1  0  0  0
    8.4158    1.1699    0.0000 C   0  0  2  0  0  0
    7.6999    0.7587    0.0000 C   0  0  1  0  0  0
    7.6965   -0.0685    0.0000 C   0  0  1  0  0  0
    6.9807   -0.4779    0.0000 O   0  0
    6.9872    1.1733    0.0000 O   0  0
    8.4188    1.9945    0.0000 O   0  0
    9.8438    1.1637    0.0000 C   0  0
   10.5564    0.7489    0.0000 O   0  0
  6  1  1  0
 11 13  2  0
  1  2  2  0
 11 14  2  0
  1  7  1  0
 15  9  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  4 11  1  0
 18 23  1  6
  5  6  2  0
 17 24  1  1
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
5.11463877996849

$$$$

  SciTegic01161211252D

 12 12  0  0  0  0            999 V2000
    3.5057  -24.0458    0.0000 C   0  0
    3.5045  -24.8729    0.0000 N   0  0
    4.2191  -25.2857    0.0000 C   0  0
    4.9353  -24.8724    0.0000 C   0  0
    4.9324  -24.0422    0.0000 C   0  0
    4.2173  -23.6333    0.0000 C   0  0
    5.6502  -25.2837    0.0000 S   0  0
    6.3637  -24.8702    0.0000 N   0  0
    5.2315  -25.9953    0.0000 O   0  0
    6.0562  -25.9953    0.0000 O   0  0
    5.5648  -23.5427    0.0000 N   0  0
    6.2443  -24.0156    0.0000 N   0  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  5 11  1  0
 11 12  1  0
  5  6  2  0
M  END

><pIC50 value against TTDS00306>
7.06752623532285

><pIC50 value against TTDR01224>
5.10182351650232

$$$$

  SciTegic04021211102D

 35 38  0  0  0  0            999 V2000
    7.6218  -17.1409    0.0000 O   0  0
    6.2036  -17.9849    0.0000 O   0  0
    4.7631  -17.1783    0.0000 O   0  0
    4.7429  -15.5310    0.0000 O   0  0
    6.8904  -15.9120    0.0000 O   0  0
    6.9054  -16.7400    0.0000 C   0  0  1  0  0  0
    6.1964  -17.1620    0.0000 C   0  0  1  0  0  0
    5.4721  -16.7562    0.0000 C   0  0  2  0  0  0
    5.4650  -15.9333    0.0000 C   0  0  2  0  0  0
    6.1740  -15.5112    0.0000 C   0  0  1  0  0  0
    6.1611  -14.6868    0.0000 C   0  0
   11.1903  -16.7284    0.0000 O   0  0
   11.1903  -18.3788    0.0000 O   0  0
    9.7603  -19.2041    0.0000 O   0  0
    8.3344  -18.3789    0.0000 O   0  0
    9.7602  -16.7284    0.0000 O   0  0
   10.4794  -17.1390    0.0000 C   0  0  2  0  0  0
   10.4794  -17.9642    0.0000 C   0  0  1  0  0  0
    9.7602  -18.3789    0.0000 C   0  0  2  0  0  0
    9.0495  -17.9643    0.0000 C   0  0  1  0  0  0
    9.0495  -17.1391    0.0000 C   0  0  1  0  0  0
    8.3344  -16.7285    0.0000 C   0  0
   11.9029  -17.1397    0.0000 C   0  0
   11.9017  -17.9647    0.0000 C   0  0
   12.6145  -18.3764    0.0000 C   0  0
   12.6127  -16.7280    0.0000 C   0  0
   13.3261  -17.1360    0.0000 C   0  0
   13.3295  -17.9668    0.0000 C   0  0
   14.0467  -18.3769    0.0000 C   0  0
   14.7651  -17.9609    0.0000 C   0  0
   14.7617  -17.1301    0.0000 C   0  0
   14.0399  -16.7154    0.0000 O   0  0
   15.4729  -16.7166    0.0000 O   0  0
   14.0490  -19.1997    0.0000 C   0  0
    5.4422  -14.2868    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 17 12  1  1
 18 13  1  6
 19 14  1  1
 20 15  1  6
  9  4  1  1
 23 24  2  0
 10  5  1  0
 24 25  1  0
 25 28  2  0
  5  6  1  0
 27 26  2  0
 26 23  1  0
 27 28  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
  6  1  1  6
 27 32  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
  7  2  1  6
 31 33  2  0
  8  3  1  1
 29 34  1  0
 23 12  1  0
 22  1  1  0
 21 16  1  0
 11 35  1  0
M  END

><pIC50 value against TTDS00306>
6.22914798835786

><pIC50 value against TTDR01224>
6.05551732784983

$$$$

          11280715362D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.8417   -4.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7542  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292  -10.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -9.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000  -12.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667  -11.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -3.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -8.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -12.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625  -13.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8500   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 20  1  0     0  0
 18 25  1  0     0  0
 19 18  1  0     0  0
 20 12  2  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 22 23  2  0     0  0
  4  2  1  0     0  0
 17  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.83863199776503

><pIC50 value against TTDR01224>
5.97469413473523

$$$$

          11280714522D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
   11.4125   -3.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5167   -3.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3375   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1042   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2125   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7875   -3.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1500   -3.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8250   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -2.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5292   -2.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 31  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 32  1  0     0  0
 24 40  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31 24  1  0     0  0
 32  8  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 23  1  0     0  0
 40 39  1  0     0  0
 41 20  1  0     0  0
 42 19  1  0     0  0
 12 14  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
6.64781748188864

$$$$

  CDK    9/16/09,9:58

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.6750  -16.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -17.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867  -18.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059  -17.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847  -16.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208  -18.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152  -16.4781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9602  -16.4862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421  -16.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718  -15.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516  -17.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349  -17.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496  -18.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341  -16.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451  -18.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591  -19.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741  -18.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707  -18.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561  -17.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296  -19.3723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594  -20.1983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521  -16.8980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833  -17.7153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  5  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  1  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 14  1  0  0  0  0 
  9 10  1  0  0  0  0 
 16 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.07572071393812

><pIC50 value against TTDR01224>
5.7281583934635

$$$$

  SciTegic12011113542D

 34 36  0  0  0  0            999 V2000
   20.3361  -22.3568    0.0000 O   0  0
   19.9254  -23.0769    0.0000 S   0  0
   20.7544  -23.0725    0.0000 O   0  0
   17.7784  -21.8527    0.0000 C   0  0
   17.7797  -22.6822    0.0000 C   0  0
   18.4958  -23.0903    0.0000 C   0  0
   19.2087  -22.6734    0.0000 C   0  0
   19.2011  -21.8442    0.0000 C   0  0
   18.4844  -21.4398    0.0000 C   0  0
   19.9323  -23.9056    0.0000 N   0  0
   13.4944  -21.8708    0.0000 C   0  0
   13.4932  -22.6982    0.0000 N   0  0
   14.2081  -23.1110    0.0000 C   0  0
   14.8620  -22.6665    0.0000 N   0  0
   14.8279  -21.8984    0.0000 C   0  0
   14.2063  -21.4893    0.0000 N   0  0
   12.7798  -21.4585    0.0000 N   0  0
   12.0655  -21.8711    0.0000 C   0  0
   11.3509  -21.4588    0.0000 C   0  0
   10.6365  -21.8715    0.0000 O   0  0
   11.3507  -20.6338    0.0000 O   0  0
   15.6346  -21.4520    0.0000 N   0  0
   16.3506  -21.8618    0.0000 C   0  0
   17.0635  -21.4466    0.0000 C   0  0
   12.0657  -22.6961    0.0000 C   0  0
   11.3513  -23.1088    0.0000 C   0  0
   10.6382  -22.6927    0.0000 C   0  0
    9.9243  -23.1046    0.0000 C   0  0
    9.9241  -23.9305    0.0000 C   0  0
   10.6437  -24.3427    0.0000 C   0  0
   11.3546  -23.9283    0.0000 C   0  0
    9.2100  -22.6920    0.0000 O   0  0
    9.2103  -24.3441    0.0000 O   0  0
   14.2079  -23.9360    0.0000 Cl  0  0
 11 17  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 19 21  2  0
  5  6  1  0
 15 22  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 24  4  1  0
  6  7  2  0
 18 25  1  0
 12 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 13 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 14 15  1  0
 29 30  1  0
  4  5  2  0
 30 31  2  0
 31 26  1  0
 15 16  2  0
 28 32  1  0
 16 11  1  0
 29 33  1  0
  8  9  2  0
 13 34  1  0
M  END

><pIC50 value against TTDS00306>
6.43062609038495

><pIC50 value against TTDR01224>
5.80994858224079

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
    4.4042    0.0083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8417   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -6.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  4  5  1  1     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  2  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20  8  1  0     0  0
 21  6  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14266750356873

><pIC50 value against TTDR01224>
6.38721614328026

$$$$

  SciTegic01091216402D

 43 46  0  0  0  0            999 V2000
   17.5792  -13.9417    0.0000 O   0  0
   17.9958  -14.6583    0.0000 S   0  0
   18.4082  -13.9392    0.0000 O   0  0
   21.4375  -10.5958    0.0000 O   0  0
   22.1542  -11.0083    0.0000 S   0  0
   22.1531  -10.1814    0.0000 O   0  0
   20.9208  -13.1473    0.0000 C   0  0
   21.7440  -13.1484    0.0000 C   0  0
   22.1548  -12.4372    0.0000 C   0  0
   21.7435  -11.7244    0.0000 C   0  0
   20.9172  -11.7272    0.0000 C   0  0
   20.5101  -12.4390    0.0000 C   0  0
   20.5081  -13.8618    0.0000 N   0  0
   19.6832  -13.8573    0.0000 C   0  0
   19.4253  -14.6397    0.0000 C   0  0
   20.0899  -15.1288    0.0000 N   0  0
   20.7595  -14.6469    0.0000 N   0  0
   18.7169  -15.0626    0.0000 C   0  0
   17.2881  -15.0833    0.0000 C   0  0  2  0  0  0
   16.5651  -14.6764    0.0000 O   0  0
   15.8588  -15.0957    0.0000 C   0  0  1  0  0  0
   15.8665  -15.9210    0.0000 C   0  0  2  0  0  0
   16.5867  -16.3253    0.0000 C   0  0  1  0  0  0
   17.2993  -15.9043    0.0000 C   0  0  1  0  0  0
   16.5959  -17.1503    0.0000 O   0  0
   15.1399  -14.6909    0.0000 C   0  0
   18.0186  -16.3083    0.0000 O   0  0
   15.1565  -16.3412    0.0000 O   0  0
   14.4376  -15.9364    0.0000 C   0  0  1  0  0  0
   15.1311  -13.8660    0.0000 O   0  0
   22.9799  -11.0080    0.0000 N   0  0
   14.4309  -15.1138    0.0000 O   0  0
   13.7161  -14.7090    0.0000 C   0  0  1  0  0  0
   13.0037  -15.1257    0.0000 C   0  0  2  0  0  0
   13.0106  -15.9516    0.0000 C   0  0  1  0  0  0
   13.7299  -16.3609    0.0000 C   0  0  1  0  0  0
   15.1500  -15.5167    0.0000 H   0  0
   13.7394  -17.1858    0.0000 O   0  0
   12.2991  -16.3693    0.0000 O   0  0
   12.2864  -14.7181    0.0000 O   0  0
   13.7104  -13.8840    0.0000 C   0  0
   14.4220  -13.4666    0.0000 O   0  0
   19.2016  -13.1874    0.0000 I   0  0
 12  7  1  0
  6  5  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 13  1  0
 23 25  1  1
 13 14  1  0
 21 26  1  1
  7  8  2  0
 24 27  1  6
 22 28  1  6
  8  9  1  0
 28 29  1  0
  2  1  2  0
 26 30  1  0
 10  5  1  0
 14 15  2  0
  5 31  1  0
 29 32  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  2  0
 15 18  1  0
 29 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 18  2  1  0
 29 37  1  1
  3  2  2  0
 36 38  1  6
 19  2  1  1
 35 39  1  1
 19 20  1  0
 34 40  1  6
 10 11  1  0
 33 41  1  1
  5  4  2  0
 41 42  1  0
 11 12  2  0
 14 43  1  0
M  END

><pIC50 value against TTDS00306>
7.22548303427145

><pIC50 value against TTDR01224>
6.84771165561694

$$$$

          11280714542D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    8.3542   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0667   -2.3250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9625   -1.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9500   -2.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1917   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5000   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -4.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7500   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7292   -1.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2000   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -0.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5625   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -4.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -3.6375    0.0000 H   0  0  0  0  0  0           0  0  0
    4.9500   -3.6375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.6625   -4.9500    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 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 18  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 10  1  0     0  0
 15 28  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 15  1  0     0  0
 23  2  2  0     0  0
 24  2  2  0     0  0
 25  2  1  0     0  0
 26 12  1  0     0  0
 27 20  2  0     0  0
 28 29  1  0     0  0
 29 31  1  0     0  0
 14 30  1  1     0  0
 31 20  1  0     0  0
  4 32  1  1     0  0
 33 21  1  0     0  0
 34 33  1  0     0  0
  7 35  1  1     0  0
 34 36  1  6     0  0
 28 37  1  6     0  0
  9 38  1  6     0  0
  8 39  1  6     0  0
 12 40  1  1     0  0
  5 11  2  0     0  0
 19  8  1  0     0  0
  9 10  1  0     0  0
 17 12  1  0     0  0
 34 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.31875876262441

$$$$

  SciTegic02211115552D

 43 47  0  0  0  0            999 V2000
   10.1277   -1.4500    0.0000 C   0  0
   10.1266   -2.2773    0.0000 C   0  0
   10.8414   -2.6902    0.0000 C   0  0
   11.5578   -2.2769    0.0000 C   0  0
   11.5550   -1.4463    0.0000 C   0  0
   10.8396   -1.0372    0.0000 C   0  0
   12.2730   -2.6882    0.0000 N   0  0
   12.9868   -2.2746    0.0000 N   0  0
   13.7019   -2.6860    0.0000 C   0  0
   10.8329   -0.2079    0.0000 N   0  0
   11.4990    0.2789    0.0000 N   0  0
   11.2416    1.0628    0.0000 C   0  0
   10.4167    1.0603    0.0000 C   0  0
   10.1640    0.2750    0.0000 C   0  0
    9.3842    0.0173    0.0000 C   0  0
    8.7695    0.5693    0.0000 C   0  0
    7.9863    0.3126    0.0000 C   0  0
    7.8165   -0.4957    0.0000 C   0  0
    8.4362   -1.0467    0.0000 C   0  0
    9.2171   -0.7871    0.0000 C   0  0
    9.9298    1.7263    0.0000 C   0  0
   10.2631    2.4810    0.0000 O   0  0
    9.1095    1.6377    0.0000 O   0  0
    8.6226    2.3037    0.0000 C   0  0
    7.8024    2.2150    0.0000 C   0  0
   11.7246    1.7317    0.0000 C   0  0
   12.5453    1.6479    0.0000 N   0  0
   13.0282    2.3168    0.0000 C   0  0
   13.8529    2.3249    0.0000 N   0  0
   14.1055    3.1103    0.0000 N   0  0
   13.4366    3.5932    0.0000 C   0  0
   12.7706    3.1063    0.0000 S   0  0
   15.1276   -3.5070    0.0000 C   0  0
   15.1236   -2.6778    0.0000 C   0  0
   14.4088   -2.2702    0.0000 C   0  0
   11.3867    2.4844    0.0000 O   0  0
   13.4341    4.4234    0.0000 S   0  0
   14.1474    4.8338    0.0000 N   0  0
   12.6333    4.2083    0.0000 O   0  0
   13.0167    5.1375    0.0000 O   0  0
   14.4128   -3.9207    0.0000 C   0  0
   13.7016   -3.5099    0.0000 C   0  0
   15.8433   -3.9175    0.0000 O   0  0
  4  5  1  0
 13 21  1  0
  2  3  1  0
 21 22  2  0
 11 12  2  0
 21 23  1  0
  5  6  2  0
 23 24  1  0
  6  1  1  0
 24 25  1  0
  1  2  2  0
 12 26  1  0
 10 11  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 31 32  1  0
 14 10  1  0
 29 30  1  0
  6 10  1  0
  4  7  1  0
  3  4  2  0
 28 29  2  0
 30 31  2  0
 32 28  1  0
  9 42  2  0
 15 16  2  0
 41 33  2  0
  7  8  2  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35  9  1  0
 26 36  2  0
 17 18  2  0
 31 37  1  0
  8  9  1  0
 37 38  1  0
 18 19  1  0
 37 39  2  0
 13 14  2  0
 37 40  2  0
 19 20  2  0
 20 15  1  0
 41 42  1  0
 14 15  1  0
 33 43  1  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

  SciTegic01161211242D

 27 28  0  0  0  0            999 V2000
   20.1934  -13.6854    0.0000 C   0  0  2  0  0  0
   20.9086  -14.0966    0.0000 C   0  0  2  0  0  0
   21.6175  -13.6829    0.0000 C   0  0  1  0  0  0
   21.6184  -12.8621    0.0000 C   0  0  2  0  0  0
   20.9032  -12.4509    0.0000 C   0  0  1  0  0  0
   20.1871  -12.8604    0.0000 O   0  0
   20.9042  -11.6259    0.0000 S   0  0
   21.6192  -11.2142    0.0000 N   0  0
   20.4836  -10.9155    0.0000 O   0  0
   20.0723  -11.6307    0.0000 O   0  0
   22.3328  -12.4494    0.0000 O   0  0
   22.3327  -14.0941    0.0000 O   0  0
   19.4809  -14.1012    0.0000 C   0  0
   18.7645  -13.6921    0.0000 O   0  0
   20.9112  -14.9200    0.0000 O   0  0
   18.7667  -15.3333    0.0000 C   0  0  2  0  0  0
   18.7667  -16.1583    0.0000 C   0  0  1  0  0  0
   19.4787  -16.5667    0.0000 C   0  0  1  0  0  0
   20.1907  -16.1583    0.0000 C   0  0  2  0  0  0
   20.1907  -15.3333    0.0000 C   0  0  1  0  0  0
   19.4787  -14.9167    0.0000 O   0  0
   20.9046  -16.5719    0.0000 O   0  0
   19.4787  -17.3917    0.0000 O   0  0
   18.0510  -14.9229    0.0000 C   0  0
   18.0486  -14.0979    0.0000 O   0  0
   18.0528  -16.5719    0.0000 O   0  0
   20.1833  -14.5083    0.0000 H   0  0
 13 14  1  0
  5  7  1  1
  2 15  1  6
 16 17  1  0
  1  2  1  0
  7  8  1  0
  1  6  1  0
  7  9  2  0
  2  3  1  0
  7 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  3  4  1  0
 19 22  1  6
  4 11  1  6
 18 23  1  1
  4  5  1  0
 16 24  1  1
  3 12  1  1
 24 25  1  0
  5  6  1  0
 17 26  1  1
 20 15  1  0
  1 13  1  1
 20 27  1  6
M  END

><pIC50 value against TTDS00306>
5.40671393297954

><pIC50 value against TTDR01224>
5.40120949323689

$$$$

  SciTegic01091216402D

 29 31  0  0  0  0            999 V2000
   12.3675    3.0627    0.0000 O   0  0
   13.0841    2.6502    0.0000 S   0  0
   13.0830    3.4771    0.0000 O   0  0
   11.8506    0.5111    0.0000 C   0  0
   12.6740    0.5099    0.0000 C   0  0
   13.0847    1.2212    0.0000 C   0  0
   12.6735    1.9341    0.0000 C   0  0
   11.8470    1.9312    0.0000 C   0  0
   11.4399    1.2194    0.0000 C   0  0
   11.4379   -0.2035    0.0000 N   0  0
   10.6131   -0.1989    0.0000 C   0  0
   10.3550   -0.9815    0.0000 C   0  0
   11.0197   -1.4705    0.0000 N   0  0
   11.6893   -0.9886    0.0000 N   0  0
    9.6466   -1.4043    0.0000 C   0  0
    8.9262   -1.0023    0.0000 S   0  0
    8.2177   -1.4251    0.0000 C   0  0  2  0  0  0
    7.4948   -1.0182    0.0000 O   0  0
    6.7883   -1.4375    0.0000 C   0  0  1  0  0  0
    6.7960   -2.2628    0.0000 C   0  0  2  0  0  0
    7.5164   -2.6672    0.0000 C   0  0  1  0  0  0
    8.2289   -2.2461    0.0000 C   0  0  1  0  0  0
    7.5256   -3.4921    0.0000 O   0  0
    6.0695   -1.0327    0.0000 C   0  0
    8.9484   -2.6501    0.0000 O   0  0
    6.0860   -2.6830    0.0000 O   0  0
    6.0606   -0.2076    0.0000 O   0  0
   10.1314    0.4709    0.0000 I   0  0
   13.9100    2.6506    0.0000 N   0  0
  7  8  1  0
 12 15  1  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 17 16  1  1
 17 18  1  0
  9  4  1  0
  3  2  2  0
  4 10  1  0
 10 11  1  0
  5  6  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  6
 12 13  1  0
 24 27  1  0
 13 14  2  0
 11 28  1  0
  7  2  1  0
 14 10  1  0
  2 29  1  0
M  END

><pIC50 value against TTDS00306>
8.25963731050576

><pIC50 value against TTDR01224>
6.92445303860747

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    0.6375   -4.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6292   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6417   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -7.8167    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  5  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  3  2  0     0  0
 12  4  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 15  1  0     0  0
 18  5  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

          05140812122D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    7.0611    0.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0599   -0.6440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7747   -1.0569    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4912   -0.6435    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4883    0.1870    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7729    0.5961    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2012    0.6022    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1981    1.4272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9110    1.8424    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4821    1.8370    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6270    1.4326    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3400    1.8478    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0560    1.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0545    0.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7697    0.2058    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4836    0.6211    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4778    1.4503    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7620    1.8563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2001    0.2122    0.0000 S   0  0  3  0  0  0           0  0  0
   14.9125   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6112    0.9276    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7908   -0.5041    0.0000 O   0  0  0  0  0  0           0  0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  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
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  2  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.27572413039921

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  CDK    9/16/09,10:1

 19 20  0  0  0  0  0  0  0  0999 V2000
   18.1197   -9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8379   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8347   -8.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1177   -8.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   -9.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092   -8.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6224   -8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1347   -9.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6202   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5515   -9.8484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2568  -10.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9642   -9.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1454  -10.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3111   -9.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9003   -8.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3134   -7.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6661   -7.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  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 
 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 TTDS00306>
7.33724216831843

><pIC50 value against TTDR01224>
6.08354605145008

$$$$

          11280714592D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    7.7417   -5.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5250   -0.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5292   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2792   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -4.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.2042    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 15  1  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  3  2  0     0  0
 15 18  2  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  5  1  0     0  0
 20  5  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 22 24  1  0     0  0
  4 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.39794000867204

$$$$

  Mrv0541 04051115152D          

 20 19  0  0  0  0            999 V2000
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14  8  2  0  0  0  0
 16  8  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 20 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.61083391563547

><pIC50 value against TTDR01224>
6.05060999335509

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    5.3917  -14.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917  -15.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1037  -15.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8157  -15.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8157  -14.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1037  -13.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2208  -15.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250  -14.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750  -15.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750  -14.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1037  -16.3250    0.0000 O   0  4  0  0  0  0           0  0  0
    6.1037  -13.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8182  -12.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8182  -11.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5326  -13.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2471  -12.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9605  -13.0290    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6745  -12.6172    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6749  -11.7913    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9554  -11.3790    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2444  -11.7932    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3888  -11.3779    0.0000 S   0  0  3  0  0  0           0  0  0
   11.1000  -10.9583    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8052  -12.0901    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9719  -10.6660    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8183  -11.3641    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8216  -12.1886    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5391  -12.5943    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2507  -12.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2402  -11.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5222  -10.9439    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9695  -12.5798    0.0000 S   0  0  3  0  0  0           0  0  0
   14.6792  -12.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3790  -11.8636    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5640  -13.2983    0.0000 O   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  3  4  1  0     0  0
 19 22  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 22 24  2  0     0  0
  6 12  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  2  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 13 15  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  1  2  1  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
  4  8  1  0     0  0
 32 34  2  0     0  0
 16 17  2  0     0  0
 32 35  2  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
6.43770713554353

$$$$

          11280715242D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
   10.1042  -15.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    8.6667  -12.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3917  -14.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750  -13.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917  -13.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750  -15.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -13.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625  -14.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750  -16.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667  -16.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1042  -16.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8167  -14.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542  -12.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417  -17.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8250  -15.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6667  -11.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375  -16.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667  -17.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625  -17.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500  -13.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1167  -17.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292  -17.7167    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15 18  1  0     0  0
 16  1  1  0     0  0
 17  2  1  0     0  0
 18 21  1  0     0  0
 19 10  2  0     0  0
 20 15  2  0     0  0
 21 10  1  0     0  0
 22  7  1  0     0  0
 23 24  1  0     0  0
 24 15  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

  CDK    9/16/09,10:8

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.0577   -9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -9.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443  -10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -8.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -9.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -9.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348  -10.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -8.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -8.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -7.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -7.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -6.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -7.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -9.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094  -10.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -8.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -8.6414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888   -8.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -7.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -9.3572    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 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  8 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 
 16 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1 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 
 19 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 19 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.50863830616573

><pIC50 value against TTDR01224>
7.31875876262441

$$$$

  SciTegic04151115542D

 21 22  0  0  0  0            999 V2000
   14.3513   -8.8371    0.0000 C   0  0
   13.5269   -8.8318    0.0000 C   0  0
   13.1118   -9.5421    0.0000 C   0  0
   13.5202  -10.2581    0.0000 C   0  0
   14.3478  -10.2594    0.0000 C   0  0
   14.7591   -9.5486    0.0000 C   0  0
   15.5854   -9.5503    0.0000 S   0  0
   15.9971  -10.2667    0.0000 N   0  0
   15.7952   -8.7468    0.0000 O   0  0
   16.4086   -9.5480    0.0000 O   0  0
   12.2861   -9.5350    0.0000 N   0  0
   11.5707   -9.1214    0.0000 C   0  0
   10.8548   -9.5339    0.0000 N   0  0
   11.5714   -8.2951    0.0000 O   0  0
   10.1394   -9.1202    0.0000 C   0  0
   10.1421   -8.2937    0.0000 C   0  0
    9.4276   -7.8801    0.0000 C   0  0
    8.7107   -8.2927    0.0000 C   0  0
    8.7127   -9.1232    0.0000 C   0  0
    9.4276   -9.5331    0.0000 C   0  0
    7.9949   -7.8799    0.0000 I   0  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
M  END

><pIC50 value against TTDS00306>
5.57938422937424

><pIC50 value against TTDR01224>
5.25963731050576

$$$$

          11280714532D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    2.8000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5375   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3875   -1.5625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4917   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7125   -0.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7500   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5917    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8 22  1  0     0  0
  9 16  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  9  1  0     0  0
 16 19  1  0     0  0
 17 18  1  0     0  0
 18  8  1  0     0  0
 19 12  1  0     0  0
 20  2  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23  9  2  0     0  0
 24 11  1  0     0  0
 25 10  2  0     0  0
 26 17  2  0     0  0
 27  6  2  0     0  0
 28 27  1  0     0  0
 29 17  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 10  1  0     0  0
 33 11  2  0     0  0
 34 25  1  0     0  0
 35 24  2  0     0  0
 36 33  1  0     0  0
 37 32  2  0     0  0
 38 36  2  0     0  0
 39 37  1  0     0  0
  5  6  1  0     0  0
 19 28  2  0     0  0
 39 34  2  0     0  0
 38 35  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.2839966563652

$$$$

  CDK    9/16/09,10:8

 46 51  0  0  0  0  0  0  0  0999 V2000
   15.2417   -9.1083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9110   -8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8292   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5724   -8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881   -8.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6952   -8.8819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4875   -9.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -9.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9344   -8.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1742   -8.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3900   -8.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445   -7.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217   -8.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550   -8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111   -9.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   -9.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8281  -10.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0065   -9.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5228  -10.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595  -11.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6846  -11.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646  -10.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2711   -8.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995   -7.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153   -7.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   -7.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783   -8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623   -8.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7185   -7.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4314   -6.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025   -6.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1452   -7.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8575   -6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548   -6.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1337   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4243   -6.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240  -12.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8449  -12.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1843  -13.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6994  -13.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382  -14.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599  -14.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3418  -13.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004  -13.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2003  -15.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  3  4  1  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  1  0  0  0  0 
 40 41  2  0  0  0  0 
  7 10  2  0  0  0  0 
 41 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 42 43  2  0  0  0  0 
  5  1  1  0  0  0  0 
 43 44  1  0  0  0  0 
 21 22  1  0  0  0  0 
 44 45  2  0  0  0  0 
 45 40  1  0  0  0  0 
  6 11  1  0  0  0  0 
 43 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.65757731917779

><pIC50 value against TTDR01224>
6.76955107862173

$$$$

          11280714582D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.8125   -1.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1042   -3.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.2417   -3.2875    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  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 19  1  0     0  0
 11 20  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14  4  2  0     0  0
 15 18  1  0     0  0
 16 10  2  0     0  0
 17 11  2  0     0  0
 18  6  2  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21  6  1  0     0  0
 22 11  1  0     0  0
 15  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
7.16115090926274

$$$$

          11280715332D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    1.1750    0.9083    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1750    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3500    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0625    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  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  6  1  0     0  0
  8  7  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.46852108295774

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

  SciTegic05161214222D

 26 27  0  0  0  0            999 V2000
   11.2026   -9.3533    0.0000 N   0  0
   10.4973   -9.7812    0.0000 C   0  0
    9.7741   -9.3844    0.0000 N   0  0
   10.5153  -10.6059    0.0000 S   0  0
    9.7562   -8.5596    0.0000 C   0  0  2  0  0  0
   10.4648   -8.1276    0.0000 O   0  0
   10.4489   -7.3064    0.0000 C   0  0  1  0  0  0
    9.7274   -6.9056    0.0000 C   0  0  2  0  0  0
    9.0203   -7.3324    0.0000 C   0  0  1  0  0  0
    9.0346   -8.1598    0.0000 C   0  0  1  0  0  0
    8.3275   -8.5847    0.0000 O   0  0
    8.2984   -6.9331    0.0000 O   0  0
    9.7126   -6.0809    0.0000 O   0  0
   11.1558   -6.8811    0.0000 C   0  0
   11.8775   -7.2807    0.0000 O   0  0
   12.6313   -9.3316    0.0000 C   0  0
   13.3529   -9.7362    0.0000 C   0  0
   14.0620   -9.3136    0.0000 C   0  0
   14.0507   -8.4866    0.0000 C   0  0
   13.3243   -8.0840    0.0000 C   0  0
   12.6182   -8.5089    0.0000 C   0  0
   14.7585   -8.0630    0.0000 S   0  0
   14.7456   -7.2382    0.0000 N   0  0
   15.1756   -8.7758    0.0000 O   0  0
   15.5780   -8.0556    0.0000 O   0  0
   11.9228   -9.7543    0.0000 C   0  0
  8 13  1  6
  2  4  2  0
  7 14  1  1
 14 15  1  0
  5  3  1  1
  5 10  1  0
 16 17  2  0
  6  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  5  6  1  0
 19 22  1  0
 10 11  1  6
 22 23  1  0
  2  3  1  0
 22 24  2  0
  9 12  1  1
 22 25  2  0
  1  2  1  0
 16 26  1  0
 26  1  1  0
M  END

><pIC50 value against TTDS00306>
6.42365864979421

><pIC50 value against TTDR01224>
5.1249387366083

$$$$

          11280715112D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.3375   -0.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9792   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.7000    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.1542   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10 18  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  9  2  0     0  0
 17  4  1  0     0  0
 18 17  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 10 11  2  0     0  0
 22  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
6.24033215531037

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    2.1542   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2167   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2792   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8125   -2.3500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7500   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0667   -1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2625   -1.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -3.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3000   -1.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8667   -1.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8042   -2.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4375   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3000   -1.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0792   -2.8667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2458   -1.2542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8833   -1.9917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.6833   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0917   -0.9750    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  8  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  9  2  0     0  0
 16  9  2  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21  9  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 11  1  0     0  0
  3 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

          11290714372D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
   10.7499  -20.8197    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9962  -21.1551    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8267  -21.9620    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3831  -22.5756    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0090  -22.0575    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5965  -22.7694    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6685  -21.3006    0.0000 C   0  0  2  0  0  0           0  0  0
    9.2845  -20.7440    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8620  -21.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6072  -20.3459    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4166  -21.3029    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1704  -20.9675    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8819  -21.3774    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4951  -20.8265    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1620  -20.0718    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3396  -20.1565    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5746  -19.3559    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4005  -19.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8112  -18.6434    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4002  -17.9285    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5700  -17.9319    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1574  -18.6436    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8128  -17.2167    0.0000 S   0  0  3  0  0  0           0  0  0
   15.5259  -17.6300    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0982  -16.8049    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2253  -16.5008    0.0000 N   0  0  0  0  0  0           0  0  0
  2  1  1  1     0  0
  2  3  1  0     0  0
  3  4  1  6     0  0
  3  5  1  0     0  0
  5  6  1  6     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  7  9  1  1     0  0
  9 10  1  0     0  0
  2  8  1  0     0  0
  1 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 15 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 20 23  1  0     0  0
 23 24  2  0     0  0
 23 25  2  0     0  0
 23 26  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  1  28
M  SMT   1 N
M  END

><pIC50 value against TTDS00306>
8.3767507096021

><pIC50 value against TTDR01224>
5.35654732351381

$$$$

  SciTegic12011114242D

 17 18  0  0  0  0            999 V2000
    0.8732  -10.0951    0.0000 C   0  0
    0.8720  -10.9220    0.0000 N   0  0
    1.5864  -11.3347    0.0000 C   0  0
    2.3026  -10.9216    0.0000 C   0  0
    2.2997  -10.0914    0.0000 C   0  0
    1.5846   -9.6825    0.0000 C   0  0
    3.0173  -11.3327    0.0000 S   0  0
    3.7308  -10.9193    0.0000 N   0  0
    2.5987  -12.0441    0.0000 O   0  0
    3.4233  -12.0441    0.0000 O   0  0
    3.0097   -9.6765    0.0000 N   0  0
    3.7253  -10.0883    0.0000 C   0  0
    4.4356   -9.6769    0.0000 C   0  0
    4.4368   -8.8519    0.0000 C   0  0
    3.7213   -8.4401    0.0000 C   0  0
    3.0046   -8.8532    0.0000 C   0  0
    2.2894   -8.4429    0.0000 O   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 11 12  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 11  1  0
  7  8  1  0
 16 17  2  0
M  END

><pIC50 value against TTDS00306>
6.31247103878537

><pIC50 value against TTDR01224>
5.26921772433361

$$$$

  SciTegic01161211252D

 21 21  0  0  0  0            999 V2000
   15.3146  -18.2074    0.0000 C   0  0
   13.8837  -18.2003    0.0000 C   0  0
   13.8806  -19.0275    0.0000 C   0  0
   14.5998  -19.4428    0.0000 C   0  0
   15.3133  -19.0303    0.0000 C   0  0
   16.0275  -19.4432    0.0000 S   0  0
   16.0271  -20.2682    0.0000 N   0  0
   16.8618  -19.4423    0.0000 O   0  0
   16.2515  -18.6436    0.0000 O   0  0
   13.1787  -17.7860    0.0000 N   0  0
   12.4641  -18.1984    0.0000 C   0  0
   12.4639  -19.0234    0.0000 O   0  0
   11.7497  -17.7857    0.0000 C   0  0
   11.7499  -16.9607    0.0000 C   0  0
   11.0352  -18.1980    0.0000 C   0  0
   14.5997  -17.7905    0.0000 C   0  0
   11.0356  -16.5480    0.0000 C   0  0
   11.0350  -19.0230    0.0000 C   0  0
   12.4645  -16.5484    0.0000 C   0  0
   10.3204  -19.4353    0.0000 C   0  0
   11.7417  -16.1333    0.0000 C   0  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 15 18  1  0
  3  4  1  0
 14 19  1  0
  6  9  2  0
 18 20  1  0
 16  2  1  0
 14 21  1  0
M  END

><pIC50 value against TTDS00306>
7.99567862621736

><pIC50 value against TTDR01224>
5.41680122603138

$$$$

          11280715332D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    0.8917   -0.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8917   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8875    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  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 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 12  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.56863623584101

><pIC50 value against TTDR01224>
7

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    0.5417   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1000   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -3.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4000   -3.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4417   -5.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8125   -6.2167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0458   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4833   -6.1792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5583   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 22  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14  2  1  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
  7  8  2  0     0  0
 21  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

          11280715052D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3667   -2.7542    0.0000 Cl  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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
  5  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
8.95860731484177

$$$$

  SciTegic01181116592D

 39 43  0  0  0  0            999 V2000
   12.5319  -25.1833    0.0000 C   0  0
   12.5307  -26.0107    0.0000 C   0  0
   13.2456  -26.4235    0.0000 C   0  0
   13.9620  -26.0102    0.0000 C   0  0
   13.9591  -25.1797    0.0000 C   0  0
   13.2438  -24.7705    0.0000 C   0  0
   13.2418  -23.9456    0.0000 N   0  0
   13.9078  -23.4587    0.0000 C   0  0
   13.6509  -22.6747    0.0000 C   0  0
   12.8254  -22.6773    0.0000 C   0  0
   12.5730  -23.4627    0.0000 C   0  0
   14.6932  -23.7113    0.0000 C   0  0
   14.0580  -21.9572    0.0000 C   0  0
   14.8830  -21.9510    0.0000 N   0  0
   13.6402  -21.2458    0.0000 O   0  0
   13.2454  -27.2485    0.0000 S   0  0
   13.9597  -27.6612    0.0000 N   0  0
   12.4417  -27.4583    0.0000 O   0  0
   13.0250  -28.0417    0.0000 O   0  0
   11.8634  -23.8817    0.0000 C   0  0
   11.1461  -23.4718    0.0000 C   0  0
   11.1612  -25.1218    0.0000 C   0  0
   11.8697  -24.7033    0.0000 C   0  0
   15.2901  -21.2334    0.0000 C   0  0
   16.1151  -21.2272    0.0000 C   0  0
   16.5222  -20.5097    0.0000 C   0  0
   17.3472  -20.5035    0.0000 N   0  0
   17.7606  -21.2141    0.0000 C   0  0
   18.5820  -21.2099    0.0000 C   0  0
   18.9930  -20.4942    0.0000 N   0  0
   18.5764  -19.7810    0.0000 C   0  0
   17.7487  -19.7836    0.0000 C   0  0
   19.8180  -20.4911    0.0000 C   0  0
   10.4392  -24.7139    0.0000 C   0  0
   10.4386  -23.8903    0.0000 C   0  0
    9.7261  -23.4809    0.0000 C   0  0
    9.0139  -23.8940    0.0000 C   0  0
    9.0186  -24.7207    0.0000 C   0  0
    9.7316  -25.1263    0.0000 C   0  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 35  1  0
 10 11  2  0
 34 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 27 28  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
  3 16  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 16 18  2  0
 37 38  2  0
  2  3  1  0
 38 39  1  0
 39 34  2  0
M  END

><pIC50 value against TTDS00306>
6.61439372640169

><pIC50 value against TTDR01224>
5.75671385391655

$$$$

  SciTegic01161211252D

 20 20  0  0  0  0            999 V2000
    8.2313  -12.3699    0.0000 C   0  0
    6.8004  -12.3628    0.0000 C   0  0
    6.7972  -13.1900    0.0000 C   0  0
    7.5165  -13.6053    0.0000 C   0  0
    8.2299  -13.1928    0.0000 C   0  0
    8.9442  -13.6057    0.0000 S   0  0
    8.9438  -14.4307    0.0000 N   0  0
    9.7784  -13.6048    0.0000 O   0  0
    9.1682  -12.8061    0.0000 O   0  0
    6.0954  -11.9485    0.0000 N   0  0
    5.3808  -12.3609    0.0000 C   0  0
    5.3806  -13.1859    0.0000 O   0  0
    4.6664  -11.9482    0.0000 C   0  0
    4.6666  -11.1232    0.0000 C   0  0
    3.9518  -12.3605    0.0000 C   0  0
    7.5164  -11.9530    0.0000 C   0  0
    3.9522  -10.7105    0.0000 C   0  0
    3.9524   -9.8855    0.0000 C   0  0
    3.2375  -11.9478    0.0000 C   0  0
    3.9516  -13.1855    0.0000 C   0  0
 16  2  1  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
  3  4  1  0
 15 19  1  0
  6  9  2  0
 15 20  1  0
M  END

><pIC50 value against TTDS00306>
6.72124639904717

><pIC50 value against TTDR01224>
5.73282827159699

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    4.9792  -12.2250    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5500   -8.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6917  -12.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792  -11.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542  -12.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -11.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -12.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500  -11.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -12.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -10.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.3750   -8.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -8.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -7.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417  -12.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167  -10.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042  -10.5792    0.0000 I   0  0  0  0  0  0           0  0  0
    4.2625  -10.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292  -11.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500  -10.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -9.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 32 34  2  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.21467016498923

$$$$

          11280715442D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.9000    2.7875    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1833   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5250   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7250    2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750    2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083    3.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6083    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625    0.7250    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 19  2  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 18 15  1  0     0  0
  7  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

          11280714532D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    0.0417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -3.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5250   -2.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0125   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417   -3.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000   -4.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9 20  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16 17  1  0     0  0
 17  9  1  0     0  0
 18  2  1  0     0  0
 19  8  1  0     0  0
 20 19  1  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 11  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 12  1  0     0  0
 29 11  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 29  1  0     0  0
 33 28  2  0     0  0
 34 32  2  0     0  0
 35 33  1  0     0  0
  4  6  2  0     0  0
 35 30  2  0     0  0
 34 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
6.61083391563547

$$$$

          11280715212D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.6167   -2.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417    4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.7708    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4625    2.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000    2.8333    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
    1.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    1.6000    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
    2.6042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.3625    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  2  0     0  0
  5  1  2  0     0  0
  6 11  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12 15  2  0     0  0
 13 22  1  0     0  0
 14  3  1  0     0  0
 15 20  1  0     0  0
 16  9  1  0     0  0
 17 10  2  0     0  0
 18 20  2  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 16 19  2  0     0  0
 12  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07572071393812

><pIC50 value against TTDR01224>
7.07572071393812

$$$$

          11280714522D 1   1.00000     0.00000     0

 43 43  0     0  0            999 V2000
    2.7250   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7292   -5.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -6.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1292   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -4.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6042   -4.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2917   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -5.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8167   -6.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -4.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9750   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6500   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6417   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15 31  1  0     0  0
 16 33  1  0     0  0
 17 32  1  0     0  0
 18 35  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 26  1  0     0  0
 22 37  1  0     0  0
 23 10  2  0     0  0
 24  7  1  0     0  0
 25  6  1  0     0  0
 26 10  1  0     0  0
 27 17  2  0     0  0
 28 18  2  0     0  0
 29 16  2  0     0  0
 30 15  2  0     0  0
 31 22  1  0     0  0
 32 22  1  0     0  0
 33 21  1  0     0  0
 34 43  1  0     0  0
 35 34  1  0     0  0
 36 21  1  0     0  0
 37 42  1  0     0  0
 38 16  1  0     0  0
 39 15  1  0     0  0
 40 18  1  0     0  0
 41 17  1  0     0  0
 42 34  1  0     0  0
 43 36  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.23657200643706

$$$$

          11280715302D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
    9.1875   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8667   -7.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9042   -6.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1417   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8250   -8.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1000   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -9.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0542   -9.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -3.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7375  -10.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4625   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1125   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1667   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7875   -6.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5542   -6.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2667   -7.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7417   -7.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4292   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2250   -8.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4042   -8.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7000   -8.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4625   -8.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1792   -9.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3667   -9.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6542   -9.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3375   -9.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375  -11.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4417  -10.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1125  -10.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5000   -5.2417    0.0000 Cl  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  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13 11  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23  2  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34  9  1  0     0  0
 35 13  1  0     0  0
 36 35  2  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 10  1  0     0  0
 40 15  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.25963731050576

><pIC50 value against TTDR01224>
5.60554831917378

$$$$

  SciTegic08241115302D

 21 21  0  0  0  0            999 V2000
    0.1333   -2.2708    0.0000 O   0  0
    0.9583   -2.2750    0.0000 S   0  0
    0.5494   -1.5584    0.0000 O   0  0
    0.2527   -3.5167    0.0000 C   0  0
    0.2515   -4.3440    0.0000 C   0  0
    0.9664   -4.7569    0.0000 C   0  0
    1.6828   -4.3436    0.0000 C   0  0
    1.6799   -3.5130    0.0000 C   0  0
    0.9646   -3.1039    0.0000 C   0  0
    1.6753   -1.8643    0.0000 N   0  0
    0.9662   -5.5819    0.0000 C   0  0
    0.2516   -5.9942    0.0000 O   0  0
    1.6805   -5.9946    0.0000 O   0  0
    2.3951   -5.5823    0.0000 C   0  0
    3.1095   -5.9949    0.0000 C   0  0
    3.8240   -5.5826    0.0000 C   0  0
    4.5384   -5.9953    0.0000 C   0  0
    5.2530   -5.5829    0.0000 O   0  0
    5.9674   -5.9956    0.0000 N   0  3
    6.6848   -5.5866    0.0000 O   0  0
    5.9700   -6.8239    0.0000 O   0  5
  2  1  2  0
  3  2  2  0
  5  6  1  0
  6 11  1  0
  8  9  2  0
 11 12  2  0
  9  4  1  0
 11 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
 15 16  1  0
  2 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
 19 21  1  0
M  CHG  2  19   1  21  -1
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.72353819582676

$$$$

  SciTegic01181116592D

 36 40  0  0  0  0            999 V2000
   13.9861  -17.0750    0.0000 C   0  0
   13.9849  -17.9023    0.0000 C   0  0
   14.6997  -18.3152    0.0000 C   0  0
   15.4162  -17.9019    0.0000 C   0  0
   15.4133  -17.0713    0.0000 C   0  0
   14.6979  -16.6622    0.0000 C   0  0
   14.6960  -15.8373    0.0000 N   0  0
   15.3619  -15.3503    0.0000 C   0  0
   15.1051  -14.5664    0.0000 C   0  0
   14.2796  -14.5689    0.0000 C   0  0
   14.0271  -15.3543    0.0000 C   0  0
   16.1473  -15.6029    0.0000 C   0  0
   15.5122  -13.8488    0.0000 C   0  0
   16.3372  -13.8427    0.0000 N   0  0
   15.0944  -13.1375    0.0000 O   0  0
   14.6995  -19.1402    0.0000 S   0  0
   15.4139  -19.5529    0.0000 N   0  0
   13.8958  -19.3500    0.0000 O   0  0
   14.4792  -19.9333    0.0000 O   0  0
   13.3176  -15.7734    0.0000 C   0  0
   12.6003  -15.3635    0.0000 C   0  0
   12.6154  -17.0135    0.0000 C   0  0
   13.3239  -16.5949    0.0000 C   0  0
   16.7443  -13.1251    0.0000 C   0  0
   17.5693  -13.1189    0.0000 C   0  0
   17.9763  -12.4015    0.0000 N   0  0
   18.7996  -12.3959    0.0000 C   0  0
   19.0506  -11.6100    0.0000 C   0  0
   18.3807  -11.1284    0.0000 C   0  0
   17.7158  -11.6167    0.0000 C   0  0
   11.8934  -16.6055    0.0000 C   0  0
   11.8927  -15.7820    0.0000 C   0  0
   11.1803  -15.3726    0.0000 C   0  0
   10.4680  -15.7856    0.0000 C   0  0
   10.4727  -16.6123    0.0000 C   0  0
   11.1858  -17.0180    0.0000 C   0  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 32  1  0
 10 11  2  0
 31 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  1  2  2  0
 13 15  2  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
  3 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 36 31  2  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
5.22621355501881

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    3.5542    1.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1292    0.6708    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4042    0.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5542    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125    1.3958    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5417   -0.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8500    1.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.9750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8250   -0.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 21  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  8  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10  7  2  0     0  0
 11  2  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22  7  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280715382D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    3.4250    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7042    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -0.6500    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
  7 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          11280714582D 1   1.00000     0.00000     0

 18 18  0     1  0            999 V2000
    4.1042   -1.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8250   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17  5  1  0     0  0
  8 18  1  1     0  0
 16  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.10237290870956

><pIC50 value against TTDR01224>
6.37161106994969

$$$$

  SciTegic05161214222D

 27 28  0  0  0  0            999 V2000
   14.1567   -3.3038    0.0000 C   0  0
   14.1555   -4.1312    0.0000 C   0  0
   14.8703   -4.5440    0.0000 C   0  0
   15.5868   -4.1307    0.0000 C   0  0
   15.5839   -3.3002    0.0000 C   0  0
   14.8685   -2.8910    0.0000 C   0  0
   16.3019   -4.5421    0.0000 S   0  0
   17.0157   -4.1284    0.0000 N   0  0
   15.8831   -5.2538    0.0000 O   0  0
   16.7081   -5.2538    0.0000 O   0  0
   12.0132   -2.8918    0.0000 N   0  0
   11.2988   -3.3045    0.0000 C   0  0
   10.5842   -2.8921    0.0000 N   0  0
   11.2990   -4.1295    0.0000 S   0  0
   10.5840   -2.0671    0.0000 C   0  0  2  0  0  0
   11.3018   -1.6504    0.0000 O   0  0
   11.3036   -0.8290    0.0000 C   0  0  1  0  0  0
   10.5909   -0.4128    0.0000 C   0  0  1  0  0  0
    9.8747   -0.8242    0.0000 C   0  0  1  0  0  0
    9.8712   -1.6519    0.0000 C   0  0  1  0  0  0
    9.1551   -2.0615    0.0000 O   0  0
    9.1615   -0.4095    0.0000 O   0  0
   10.5938    0.4122    0.0000 O   0  0
   12.0195   -0.4190    0.0000 C   0  0
   12.7325   -0.8341    0.0000 O   0  0
   12.7277   -3.3041    0.0000 C   0  0
   13.4421   -2.8915    0.0000 C   0  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  1
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 11 26  1  0
  1  2  2  0
 26 27  1  0
 27  1  1  0
M  END

><pIC50 value against TTDS00306>
8.03151705144606

><pIC50 value against TTDR01224>
5.23732143627256

$$$$

          11280715442D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.6000    3.5708    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5917   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    3.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2250    3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917    4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5375   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 20  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 17 19  2  0     0  0
  7  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
7.08618614761628

$$$$

          11280714532D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
   10.6375   -1.0292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4000   -1.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1125   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7125   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9125   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0125   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1875   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0500   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5250   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 31  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 19  1  0     0  0
 10 25  1  0     0  0
 11 27  1  0     0  0
 12 28  1  0     0  0
 13 34  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 36  1  0     0  0
 17 26  1  0     0  0
 18 10  1  0     0  0
 19 37  1  0     0  0
 20  9  2  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 11  2  0     0  0
 25 16  1  0     0  0
 26  9  1  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 45  1  0     0  0
 30  4  1  0     0  0
 31 49  2  0     0  0
 32 47  1  0     0  0
 33  4  2  0     0  0
 34 29  1  0     0  0
 35 17  1  0     0  0
 36 44  1  0     0  0
 37 39  1  0     0  0
 38 18  1  0     0  0
 39 48  2  0     0  0
 40 38  1  0     0  0
 41 13  1  0     0  0
 42 11  1  0     0  0
 43 12  1  0     0  0
 44 29  1  0     0  0
 45 35  1  0     0  0
 46 30  2  0     0  0
 47 40  2  0     0  0
 48 33  1  0     0  0
 49 40  1  0     0  0
 39 46  1  0     0  0
  3 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
6.42021640338319

$$$$

          11280715422D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.5917    1.0208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -5.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -4.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -3.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6000    1.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4375   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -6.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2917   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  5  2  0     0  0
 12 19  1  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16 13  1  0     0  0
 17 14  2  0     0  0
 18 17  1  0     0  0
 19 21  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 18 16  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.11350927482752

$$$$

  SciTegic01161211252D

 28 29  0  0  0  0            999 V2000
    1.7173   -4.0508    0.0000 C   0  0
    1.7162   -3.2234    0.0000 C   0  0
    2.4310   -2.8106    0.0000 C   0  0
    3.1474   -3.2239    0.0000 C   0  0
    3.1445   -4.0544    0.0000 C   0  0
    2.4292   -4.4636    0.0000 C   0  0
    1.0027   -4.4631    0.0000 C   0  0
    3.8625   -2.8125    0.0000 S   0  0
    4.5763   -3.2262    0.0000 N   0  0
    3.4437   -2.1008    0.0000 O   0  0
    4.2687   -2.1008    0.0000 O   0  0
    0.2884   -4.0505    0.0000 C   0  0
   -0.4262   -4.4628    0.0000 N   0  0
   -1.1408   -4.0505    0.0000 S   0  0
   -1.8551   -4.4631    0.0000 C   0  0  2  0  0  0
   -2.5711   -4.0437    0.0000 O   0  0
   -3.2834   -4.4528    0.0000 C   0  0  1  0  0  0
   -3.2874   -5.2782    0.0000 C   0  0  1  0  0  0
   -2.5730   -5.6927    0.0000 C   0  0  1  0  0  0
   -1.8546   -5.2819    0.0000 C   0  0  1  0  0  0
   -1.1408   -5.6956    0.0000 O   0  0
   -4.0034   -5.6881    0.0000 O   0  0
   -2.5756   -6.5177    0.0000 O   0  0
   -3.9964   -4.0378    0.0000 C   0  0
   -0.7333   -3.3333    0.0000 O   0  0
   -1.5583   -3.3333    0.0000 O   0  0
   -3.9954   -3.2137    0.0000 O   0  0
   -4.7143   -4.4486    0.0000 O   0  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 15 16  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  1
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 14 25  2  0
  6  1  1  0
 14 26  2  0
 12 13  1  0
  1  2  2  0
 24 27  1  0
 24 28  2  0
M  END

><pIC50 value against TTDS00306>
8.32790214206428

><pIC50 value against TTDR01224>
7.01322826573375

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.0000   -1.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6167   -4.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4625   -2.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -2.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7000   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2250   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2375   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -3.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7375   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -5.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -0.3792    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5875   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -1.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -4.7667    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4625   -3.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    2.9792   -3.4542    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 29  1  0     0  0
 13  8  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24  9  1  0     0  0
 25  7  2  0     0  0
 26  8  2  0     0  0
 27  2  1  0     0  0
 28 35  1  0     0  0
 29 30  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 11 32  1  1     0  0
 33 28  2  0     0  0
 34 32  1  0     0  0
 35 19  1  0     0  0
 36 34  1  0     0  0
 37 18  1  0     0  0
  1 38  1  1     0  0
  5 39  1  1     0  0
 32 40  1  6     0  0
  9 41  1  1     0  0
  3 42  1  6     0  0
  4 43  1  6     0  0
 20 15  1  0     0  0
  3  6  1  0     0  0
 13  9  1  0     0  0
 28 24  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

          11280715122D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    2.6542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.9833    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0167    1.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042    1.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2625    1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9708    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9750    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6875    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.8500    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.2839966563652

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
   -2.4750   -0.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3167   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9583   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1708   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 16  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 23  1  0     0  0
 17  6  1  0     0  0
 18  5  2  0     0  0
 19  7  2  0     0  0
 20 10  2  0     0  0
 21  4  2  0     0  0
 22  4  1  0     0  0
 23 24  1  0     0  0
 24 26  1  0     0  0
 25 10  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30  5  1  0     0  0
 31  6  2  0     0  0
 32 18  1  0     0  0
 33 17  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 37 35  1  0     0  0
 24 27  2  0     0  0
 37 32  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16115090926274

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
    0.6785  -26.0935    0.0000 O   0  0
    0.2705  -25.3818    0.0000 S   0  0
   -0.1419  -26.0909    0.0000 O   0  0
   -3.3104  -24.1497    0.0000 C   0  0
   -3.3116  -24.9762    0.0000 C   0  0
   -2.5976  -25.3887    0.0000 C   0  0
   -2.5994  -23.7374    0.0000 C   0  0
   -1.8847  -24.1461    0.0000 C   0  0
   -1.8813  -24.9783    0.0000 C   0  0
   -1.1629  -25.3892    0.0000 C   0  0
   -0.4432  -24.9724    0.0000 N   0  0
   -0.4466  -24.1402    0.0000 C   0  0
   -1.1697  -23.7247    0.0000 C   0  0
   -1.1589  -26.2099    0.0000 C   0  0
   -1.8731  -26.6233    0.0000 C   0  0
   -1.8712  -27.4466    0.0000 C   0  0
   -1.1559  -27.8576    0.0000 C   0  0
   -0.4409  -27.4391    0.0000 C   0  0
   -0.4463  -26.6172    0.0000 C   0  0
    0.9842  -24.9685    0.0000 N   0  0
   -4.0243  -23.7378    0.0000 O   0  0
   -4.7379  -24.1500    0.0000 C   0  0
   -1.1525  -28.6817    0.0000 N   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
 17 23  1  0
M  END

><pIC50 value against TTDS00306>
6.65364702554936

><pIC50 value against TTDR01224>
5.31939257100821

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.9917   -3.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9917   -7.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -9.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -7.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.0292    0.0000 O   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
    6.7125   -9.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -6.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4250   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -7.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -9.2292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4250   -8.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 20  1  0     0  0
 13 19  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 24 21  2  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

  SciTegic01161211222D

 12 12  0  0  0  0            999 V2000
    9.5253   -3.5975    0.0000 C   0  0
    9.5241   -4.4242    0.0000 C   0  0
   10.2385   -4.8368    0.0000 C   0  0
   10.9544   -4.4238    0.0000 C   0  0
   10.9515   -3.5938    0.0000 C   0  0
   10.2367   -3.1850    0.0000 C   0  0
   10.2342   -2.3606    0.0000 S   0  0
   10.9469   -1.9463    0.0000 N   0  0
    9.4310   -2.5690    0.0000 O   0  0
    9.8140   -1.6406    0.0000 O   0  0
   10.2383   -5.6613    0.0000 N   0  0
   11.6690   -4.8349    0.0000 I   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR01224>
5.22184874961636

$$$$

  SciTegic06011109532D

 26 28  0  0  0  0            999 V2000
    1.4247    1.0813    0.0000 S   0  0
    1.8345    1.7973    0.0000 O   0  0
    1.0095    1.7942    0.0000 O   0  0
   -2.8585   -0.5815    0.0000 S   0  0
   -3.2715   -1.2956    0.0000 O   0  0
   -2.4465   -1.2963    0.0000 O   0  0
    0.7117    0.6661    0.0000 N   0  0
   -2.1429    0.6571    0.0000 C   0  0
   -2.1441   -0.1698    0.0000 C   0  0
   -1.4297   -0.5824    0.0000 C   0  0
   -0.7136   -0.1693    0.0000 C   0  0
   -0.7165    0.6607    0.0000 C   0  0
   -1.4315    1.0697    0.0000 C   0  0
   -0.0039    1.0757    0.0000 C   0  0
   -3.5726   -0.1684    0.0000 N   0  0
    2.1407    0.6714    0.0000 C   0  0
    2.1438   -0.1536    0.0000 C   0  0  1  0  0  0
    1.4299   -0.5622    0.0000 C   0  0
    1.4310   -1.3836    0.0000 C   0  0
    2.1452   -1.7973    0.0000 C   0  0
    2.8600   -1.3833    0.0000 C   0  0
    2.8605   -0.5557    0.0000 C   0  0
    1.9233   -0.9462    0.0000 C   0  0
    1.5066   -0.2296    0.0000 C   0  0
    1.1233   -0.7296    0.0000 C   0  0
    3.5726   -0.1391    0.0000 O   0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  9  4  1  0
 12 14  1  0
 14  7  1  0
  4 15  1  0
  7  1  1  0
  1 16  1  0
 17 16  1  1
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  2  0
M  END

><pIC50 value against TTDS00306>
5.80604102198081

><pIC50 value against TTDR01224>
6.03621217265444

$$$$

  CDK    5/12/10,14:52

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.0031  -24.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858  -24.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606  -24.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434  -25.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528  -24.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817  -25.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671  -26.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909  -26.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279  -25.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350  -24.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123  -24.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526  -25.5994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300  -26.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628  -25.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834  -24.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915  -23.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081  -22.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340  -22.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418  -23.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228  -24.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296  -26.9459    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  1 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.40340290437354

><pIC50 value against TTDR01224>
6.58004425151024

$$$$

  CDK    9/16/09,9:58

 27 29  0  0  0  0  0  0  0  0999 V2000
   11.9422    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6539   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6519    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3701    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3753   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1677   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6523    0.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1593    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093    1.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275   -1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4773    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8943   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7191   -0.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4862   -1.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9611   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3780   -1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9689   -2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3852   -3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2110   -3.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2002   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6289   -4.0374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0331   -4.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3425   -3.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9211   -4.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  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 
 13 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 14 16  1  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  1  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 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  7 11  2  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  8 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 24 27  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.18045606445813

><pIC50 value against TTDR01224>
5.37365963262496

$$$$

          11280714522D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    1.1125   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0125   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0125   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5250   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3750   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.9917    0.0000 I   0  0  0  0  0  0           0  0  0
    7.4917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.6042    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  6  1  0     0  0
  6 19  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 27  1  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13 29  1  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16 31  1  0     0  0
 17  4  2  0     0  0
 18  2  1  0     0  0
 19 18  2  0     0  0
 20  4  1  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 37  1  0     0  0
 29 28  1  0     0  0
 30  7  1  0     0  0
 31 38  1  0     0  0
 32 15  1  0     0  0
 33 11  1  0     0  0
 34 10  1  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 32  1  0     0  0
 38 28  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.10237290870956

$$$$

  SciTegic05161214222D

 39 40  0  0  0  0            999 V2000
    2.2442  -21.4580    0.0000 C   0  0
    2.2430  -22.2853    0.0000 C   0  0
    2.9578  -22.6982    0.0000 C   0  0
    3.6743  -22.2848    0.0000 C   0  0
    3.6714  -21.4543    0.0000 C   0  0
    2.9560  -21.0452    0.0000 C   0  0
    4.3894  -22.6962    0.0000 S   0  0
    5.1032  -22.2826    0.0000 N   0  0
    3.9706  -23.4080    0.0000 O   0  0
    4.7956  -23.4080    0.0000 O   0  0
    0.1007  -21.0460    0.0000 N   0  0
   -0.6137  -21.4586    0.0000 C   0  0
   -1.3283  -21.0463    0.0000 N   0  0
   -0.6135  -22.2836    0.0000 S   0  0
   -1.3285  -20.2213    0.0000 C   0  0  2  0  0  0
   -0.6107  -19.8046    0.0000 O   0  0
   -0.6089  -18.9832    0.0000 C   0  0  1  0  0  0
   -1.3216  -18.5670    0.0000 C   0  0  2  0  0  0
   -2.0378  -18.9784    0.0000 C   0  0  1  0  0  0
   -2.0413  -19.8060    0.0000 C   0  0  1  0  0  0
   -2.7574  -20.2156    0.0000 O   0  0
   -2.7510  -18.5636    0.0000 O   0  0
   -1.3187  -17.7420    0.0000 O   0  0
    0.1070  -18.5732    0.0000 C   0  0
    0.8200  -18.9882    0.0000 O   0  0
   -3.4702  -19.8002    0.0000 C   0  0
   -4.1863  -20.2099    0.0000 O   0  0
   -3.4669  -18.9753    0.0000 C   0  0
   -2.7484  -17.7386    0.0000 C   0  0
    0.8171  -19.8132    0.0000 C   0  0
    1.5301  -20.2282    0.0000 O   0  0
    0.1012  -20.2232    0.0000 C   0  0
   -0.6028  -17.3320    0.0000 C   0  0
   -0.5999  -16.5070    0.0000 O   0  0
    0.1102  -17.7470    0.0000 C   0  0
   -2.0326  -17.3284    0.0000 O   0  0
   -3.4615  -17.3239    0.0000 C   0  0
    0.8152  -21.4583    0.0000 C   0  0
    1.5296  -21.0456    0.0000 C   0  0
 18 19  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  5  6  2  0
 18 23  1  6
 11 12  1  0
 17 24  1  1
  6  1  1  0
 24 25  1  0
 12 13  1  0
 21 26  1  0
  1  2  2  0
 26 27  2  0
 12 14  2  0
 26 28  1  0
  4  7  1  0
 22 29  1  0
 15 13  1  1
 25 30  1  0
 15 16  1  0
 30 31  2  0
  3  4  2  0
 30 32  1  0
  7  8  1  0
 23 33  1  0
 33 34  2  0
  7  9  2  0
 33 35  1  0
  4  5  1  0
 29 36  2  0
 15 20  1  0
 29 37  1  0
 16 17  1  0
 11 38  1  0
 17 18  1  0
 38 39  1  0
 39  1  1  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR01224>
5.25884840114822

$$$$

          11280714582D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    3.8250   -1.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4000   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.8417    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  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15  8  2  0     0  0
 16 17  1  0     0  0
 17  9  2  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  6 16  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.60205999132796

><pIC50 value against TTDR01224>
6.86966623150499

$$$$

  SciTegic01181116592D

 37 40  0  0  0  0            999 V2000
   -2.1973   -9.2166    0.0000 C   0  0
   -2.1984  -10.0440    0.0000 C   0  0
   -1.4836  -10.4569    0.0000 C   0  0
   -0.7672  -10.0435    0.0000 C   0  0
   -0.7700   -9.2130    0.0000 C   0  0
   -1.4854   -8.8039    0.0000 C   0  0
   -1.4874   -7.9789    0.0000 N   0  0
   -0.8214   -7.4920    0.0000 C   0  0
   -1.0782   -6.7081    0.0000 C   0  0
   -1.9037   -6.7106    0.0000 C   0  0
   -2.1562   -7.4960    0.0000 C   0  0
   -0.0360   -7.7446    0.0000 C   0  0
   -0.6711   -5.9905    0.0000 C   0  0
    0.1539   -5.9843    0.0000 N   0  0
   -1.0890   -5.2792    0.0000 O   0  0
   -1.4838  -11.2819    0.0000 S   0  0
   -0.7694  -11.6945    0.0000 N   0  0
   -2.2875  -11.4917    0.0000 O   0  0
   -1.7042  -12.0750    0.0000 O   0  0
   -2.8658   -7.9150    0.0000 C   0  0
   -3.5831   -7.5052    0.0000 C   0  0
   -4.2945   -7.9213    0.0000 C   0  0
   -4.2899   -8.7472    0.0000 C   0  0
   -3.5679   -9.1551    0.0000 C   0  0
   -2.8594   -8.7366    0.0000 C   0  0
    0.5610   -5.2668    0.0000 C   0  0
    1.3860   -5.2606    0.0000 C   0  0
    1.7931   -4.5430    0.0000 C   0  0
    2.6181   -4.5368    0.0000 N   0  0
    3.0252   -3.8193    0.0000 C   0  0
    3.0359   -5.2482    0.0000 C   0  0
   -4.9991   -9.1661    0.0000 C   0  0
   -5.7169   -8.7572    0.0000 C   0  0
   -6.4306   -9.1743    0.0000 C   0  0
   -6.4279  -10.0002    0.0000 C   0  0
   -5.6995  -10.4072    0.0000 C   0  0
   -4.9916   -9.9877    0.0000 C   0  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 11 20  1  0
  8 12  1  0
 14 26  1  0
  6  1  1  0
 26 27  1  0
  9 13  1  0
 27 28  1  0
  7  8  1  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 13 15  2  0
  3  4  2  0
 32 33  2  0
  3 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
  4  5  1  0
 36 37  2  0
 37 32  1  0
 23 32  1  0
M  END

><pIC50 value against TTDS00306>
6.2572748686953

><pIC50 value against TTDR01224>
5.66374044798581

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.3417   -9.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4292   -9.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9042   -8.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7417   -9.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -9.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -9.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250  -10.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3500   -9.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -9.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -8.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1917   -9.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3167   -9.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3667  -10.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5042  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -9.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -9.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292  -10.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8 21  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 16  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21 25  2  0     0  0
 22 24  1  0     0  0
 23  6  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 16  1  0     0  0
  8 22  2  0     0  0
 26  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
5.30102999566398

$$$$

  SciTegic07061118172D

 12 11  0  0  0  0            999 V2000
   15.5777  -11.7333    0.0000 C   0  0
   15.5766  -12.5607    0.0000 C   0  0
   16.2914  -12.9735    0.0000 C   0  0
   17.0078  -12.5602    0.0000 C   0  0
   17.0050  -11.7297    0.0000 C   0  0
   16.2896  -11.3205    0.0000 C   0  0
   16.2871  -10.4955    0.0000 C   0  0
   17.0004  -10.0809    0.0000 O   0  5
   15.5714  -10.0852    0.0000 O   0  0
   16.2942  -13.7945    0.0000 C   0  0
   16.2940  -14.6195    0.0000 N   0  0
   18.4875  -10.2083    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  4  5  1  0
 10 11  3  0
  3 10  1  0
M  CHG  2   8  -1  12   1
M  END

><pIC50 value against TTDS00306>
5.1681302257195

><pIC50 value against TTDR01224>
5.15989390554324

$$$$

  SciTegic01161211223D

 38 38  0  0  0  0            999 V2000
    3.3057   -4.4649    0.0000 C   0  0
    3.0639   -3.6755    0.0000 N   0  0
    2.2409   -3.6627    0.0000 N   0  0
    1.9744   -4.4416    0.0000 C   0  0
    2.6327   -4.9356    0.0000 S   0  0
    4.0160   -4.8724    0.0000 S   0  0
    4.7269   -5.2840    0.0000 N   0  0
    4.4271   -4.1592    0.0000 O   0  0
    3.6027   -5.5843    0.0000 O   0  0
    1.2555   -4.8475    0.0000 N   0  0
    0.5466   -4.4292    0.0000 S   0  0
   -0.1704   -4.0160    0.0000 C   0  0
    0.9613   -3.7181    0.0000 O   0  0
    0.1358   -5.1425    0.0000 O   0  0
   -0.8855   -3.6044    0.0000 C   0  0
    0.2404   -3.3027    0.0000 F   0  0
   -0.5834   -4.7281    0.0000 F   0  0
   -1.6006   -3.1929    0.0000 C   0  0
   -0.4748   -2.8910    0.0000 F   0  0
   -1.2962   -4.3178    0.0000 F   0  0
   -2.3156   -2.7813    0.0000 C   0  0
   -1.1899   -2.4795    0.0000 F   0  0
   -2.0112   -3.9063    0.0000 F   0  0
   -3.0307   -2.3697    0.0000 C   0  0
   -1.9050   -2.0679    0.0000 F   0  0
   -2.7263   -3.4947    0.0000 F   0  0
   -3.7458   -1.9581    0.0000 C   0  0
   -3.4414   -3.0831    0.0000 F   0  0
   -2.6200   -1.6563    0.0000 F   0  0
   -4.4608   -1.5465    0.0000 C   0  0
   -3.3351   -1.2447    0.0000 F   0  0
   -4.1564   -2.6715    0.0000 F   0  0
   -5.1759   -1.1350    0.0000 C   0  0
   -4.0502   -0.8331    0.0000 F   0  0
   -4.8715   -2.2599    0.0000 F   0  0
   -5.8910   -0.7234    0.0000 F   0  0
   -4.7652   -0.4216    0.0000 F   0  0
   -5.5866   -1.8484    0.0000 F   0  0
 15 19  1  0
  4  5  1  0
 15 20  1  0
  4 10  1  0
 18 21  1  0
  5  1  1  0
 18 22  1  0
 10 11  1  0
 18 23  1  0
 21 24  1  0
 11 12  1  0
 21 25  1  0
  1  6  1  0
 21 26  1  0
 11 13  2  0
 24 27  1  0
  1  2  2  0
 24 28  1  0
 11 14  2  0
 24 29  1  0
  6  7  1  0
 27 30  1  0
 12 15  1  0
 27 31  1  0
  2  3  1  0
 27 32  1  0
 12 16  1  0
 30 33  1  0
  6  8  2  0
 30 34  1  0
 12 17  1  0
 30 35  1  0
  3  4  2  0
 33 36  1  0
 15 18  1  0
 33 37  1  0
  6  9  2  0
 33 38  1  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          11280715122D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.6917   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4667   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6250   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -6.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0042   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9  7  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 11  2  0     0  0
 19  9  1  0     0  0
 20  4  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
  6  4  1  0     0  0
  8 10  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.26760624017703

$$$$

  CDK    9/16/09,9:59

 16 17  0  0  0  0  0  0  0  0999 V2000
   14.2019  -17.4230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8689  -16.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6166  -16.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7935  -16.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5399  -16.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6534  -17.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688  -16.6494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9817  -16.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7821  -15.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7547  -17.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7585  -17.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1449  -16.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3602  -16.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880  -17.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8066  -18.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5889  -18.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  2  0  0  0  0 
  7 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  2  3  2  0  0  0  0 
 11 12  2  0  0  0  0 
  2  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.06048074738138

><pIC50 value against TTDR01224>
5.77989191195995

$$$$

          11280715302D 1   1.00000     0.00000     0

 40 40  0     0  0            999 V2000
    9.1875   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8667   -7.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9042   -6.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1417   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8250   -8.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1000   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -9.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0542   -9.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -3.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7375  -10.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4625   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1125   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1667   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7875   -6.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5542   -6.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2667   -7.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -7.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7417   -7.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4292   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2250   -8.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4042   -8.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7000   -8.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4625   -8.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1792   -9.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3667   -9.2625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6542   -9.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3375   -9.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375  -11.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4417  -10.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1125  -10.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5000   -5.2417    0.0000 I   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  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12 36  1  0     0  0
 13 11  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23  2  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34  9  1  0     0  0
 35 13  1  0     0  0
 36 35  2  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 10  1  0     0  0
 40 15  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.12205304837081

><pIC50 value against TTDR01224>
5.46852108295775

$$$$

  SciTegic12011113442D

 28 28  0  0  0  0            999 V2000
    0.6958   -0.4625    0.0000 O   0  0
    0.2875    0.2500    0.0000 S   0  0
   -0.1254   -0.4599    0.0000 O   0  0
   -0.4244    0.6611    0.0000 N   0  0
   -0.4244   -0.9939    0.0000 O   0  0
   -1.8583   -1.8215    0.0000 O   0  0
   -3.2882   -0.9940    0.0000 O   0  0
   -1.8584    0.6611    0.0000 O   0  0
   -1.1372    0.2495    0.0000 C   0  0  2  0  0  0
   -1.1372   -0.5780    0.0000 C   0  0  1  0  0  0
   -1.8584   -0.9940    0.0000 C   0  0  2  0  0  0
   -2.5712   -0.5781    0.0000 C   0  0  1  0  0  0
   -2.5712    0.2494    0.0000 C   0  0  1  0  0  0
   -3.2882    0.6610    0.0000 C   0  0
   -0.4281   -1.8189    0.0000 C   0  0
    0.2846   -2.2345    0.0000 C   0  0
   -1.1444   -2.2282    0.0000 O   0  0
   -2.5728   -2.2341    0.0000 C   0  0
   -2.5727   -3.0591    0.0000 O   0  0
   -3.2873   -1.8216    0.0000 C   0  0
   -4.0035   -0.5829    0.0000 C   0  0
   -4.7172   -0.9967    0.0000 C   0  0
   -3.2902    1.4860    0.0000 O   0  0
   -4.0057    1.8968    0.0000 C   0  0
   -4.0077    2.7218    0.0000 O   0  0
   -4.7192    1.4826    0.0000 C   0  0
   -4.0051    0.2421    0.0000 O   0  0
    1.0046    0.6613    0.0000 N   0  0
  3  2  2  0
  5 15  1  0
 15 16  1  0
  2  1  2  0
 15 17  2  0
 13  8  1  0
  6 18  1  0
  8  9  1  0
 18 19  2  0
  9 10  1  0
 18 20  1  0
 10 11  1  0
  7 21  1  0
 11 12  1  0
 21 22  1  0
 12 13  1  0
 14 23  1  0
 13 14  1  1
 23 24  1  0
  9  4  1  1
 24 25  2  0
 10  5  1  6
 24 26  1  0
 11  6  1  1
 21 27  2  0
  4  2  1  0
 12  7  1  6
  2 28  1  0
M  END

><pIC50 value against TTDS00306>
7.09151498112135

><pIC50 value against TTDR01224>
5.43015810059624

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
   18.1930   -0.9511    0.0000 S   0  0
   18.1905   -0.1254    0.0000 O   0  0
   17.4767   -0.5405    0.0000 O   0  0
   12.8445   -1.6730    0.0000 C   0  0
   12.4274   -2.3840    0.0000 C   0  0
   12.8345   -3.0985    0.0000 C   0  0
   13.6586   -3.1034    0.0000 C   0  0
   14.0738   -2.3877    0.0000 C   0  0
   13.6643   -1.6760    0.0000 C   0  0
   14.9010   -2.3842    0.0000 C   0  0
   15.7267   -2.3846    0.0000 C   0  0
   16.5524   -2.3850    0.0000 C   0  0
   16.9604   -3.0997    0.0000 C   0  0
   17.7854   -3.1005    0.0000 C   0  0
   18.1993   -2.3850    0.0000 C   0  0
   17.7824   -1.6674    0.0000 C   0  0
   16.9589   -1.6702    0.0000 C   0  0
   19.0187   -0.9485    0.0000 N   0  0
   11.6017   -2.3787    0.0000 C   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 16  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  5 19  1  0
M  END

><pIC50 value against TTDS00306>
5.76700388960785

><pIC50 value against TTDR01224>
6.99139982823808

$$$$

  SciTegic01161211212D

 17 17  0  0  0  0            999 V2000
    1.6569    1.5125    0.0000 C   0  0
    1.6557    0.6852    0.0000 C   0  0
    2.3706    0.2723    0.0000 C   0  0
    3.0870    0.6856    0.0000 C   0  0
    3.0841    1.5162    0.0000 C   0  0
    2.3688    1.9253    0.0000 C   0  0
    2.3663    2.7503    0.0000 S   0  0
    3.0795    3.1649    0.0000 N   0  0
    1.9458    3.4708    0.0000 O   0  0
    1.5625    2.5417    0.0000 O   0  0
    2.3704   -0.5527    0.0000 N   0  0
    1.6558   -0.9650    0.0000 C   0  0
    1.6556   -1.7900    0.0000 O   0  0
    0.9414   -0.5524    0.0000 C   0  0
    0.9416    0.2726    0.0000 C   0  0
    0.2268   -0.9647    0.0000 C   0  0
    1.5249    0.0309    0.0000 C   0  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  1  0
M  END

><pIC50 value against TTDS00306>
6.63827216398241

><pIC50 value against TTDR01224>
5.22914798835786

$$$$

          11280715422D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.8375    0.6250    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.4625    0.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1292    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7458   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542    1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4625    1.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3000    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.6167    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  7  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 26 24  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.97061622231479

><pIC50 value against TTDR01224>
5.31875876262441

$$$$

  CDK    9/16/09,10:1

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.4684   -9.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842   -9.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -8.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -9.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -8.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901   -8.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -9.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954   -9.6695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984  -10.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3067   -8.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4907  -10.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692   -8.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -8.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -7.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -7.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  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 
 17 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
5.46344155742847

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    6.4292   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -4.3917    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  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.79588001734407

$$$$

  Mrv0541 04051115152D          

 13 14  0  0  0  0            999 V2000
   -0.3028   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.5604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
 12 10  2  0  0  0  0
 11 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
6.6675615400844

$$$$

  CDK    9/16/09,10:8

 35 38  0  0  0  0  0  0  0  0999 V2000
   15.3083  -13.8708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9776  -13.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7208  -12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8958  -12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6390  -13.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548  -13.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619  -13.6444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5542  -13.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282  -14.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0011  -12.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2409  -13.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4566  -13.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4112  -12.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884  -12.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1217  -13.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778  -14.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028  -14.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947  -14.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0731  -14.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894  -15.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9261  -16.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7513  -16.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313  -15.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378  -13.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662  -12.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820  -12.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7688  -12.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289  -13.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7852  -12.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4981  -11.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691  -11.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0659  -10.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3499  -10.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431  -16.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  1  0  0  0  0 
 14 15  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 
 16 17  1  0  0  0  0 
 21 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.53760200210104

$$$$

          11280715532D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    0.5152   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5141   -1.8773    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2289   -2.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9453   -1.8769    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9425   -1.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2271   -0.6372    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1993   -0.6376    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9167   -0.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2125    0.0772    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6090   -1.3537    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6605   -2.2882    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3743   -1.8746    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0894   -2.2860    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3730   -1.0496    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8032   -1.8724    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5183   -2.2837    0.0000 S   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  4  5  2  0     0  0
  7 10  2  0     0  0
  2  3  2  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 13 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.56863623584101

><pIC50 value against TTDR01224>
7.13076828026902

$$$$

  SciTegic04151115542D

 27 30  0  0  0  0            999 V2000
    3.1750   -8.2110    0.0000 C   0  0
    2.3518   -8.2057    0.0000 C   0  0
    1.9375   -8.9149    0.0000 C   0  0
    2.3451   -9.6298    0.0000 C   0  0
    3.1715   -9.6311    0.0000 C   0  0
    3.5822   -8.9214    0.0000 C   0  0
    4.4072   -8.9231    0.0000 S   0  0
    4.8182   -9.6384    0.0000 N   0  0
    4.6167   -8.1208    0.0000 O   0  0
    5.2292   -8.9208    0.0000 O   0  0
    1.1130   -8.9078    0.0000 N   0  0
    0.3986   -8.4948    0.0000 C   0  0
   -0.3162   -8.9067    0.0000 N   0  0
    0.3993   -7.6698    0.0000 O   0  0
   -1.0303   -8.4936    0.0000 C   0  0
   -1.0278   -7.6684    0.0000 C   0  0
   -1.7411   -7.2554    0.0000 C   0  0
   -1.7410   -8.9059    0.0000 C   0  0
   -2.4549   -8.4966    0.0000 C   0  0
   -2.4576   -7.6644    0.0000 C   0  0
   -3.2456   -8.7563    0.0000 C   0  0
   -3.7371   -8.0847    0.0000 C   0  0
   -3.2499   -7.4139    0.0000 C   0  0
   -3.5873   -6.6587    0.0000 C   0  0
   -4.4117   -6.5731    0.0000 C   0  0
   -4.8975   -7.2488    0.0000 C   0  0
   -4.5574   -8.0013    0.0000 C   0  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 20 23  1  0
 22 21  1  0
 21 19  1  0
  2  3  1  0
  3 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
M  END

><pIC50 value against TTDS00306>
6.04191415147891

><pIC50 value against TTDR01224>
5.76955107862173

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 36  0     0  0            999 V2000
    2.2667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7500   -4.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -4.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6250   -4.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2792   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3750   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6250   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9792   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6667   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -6.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4625   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.3542    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  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13 24  1  0     0  0
 14 28  1  0     0  0
 15  2  1  0     0  0
 16 19  1  0     0  0
 17 29  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 14  2  0     0  0
 21 13  2  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 17  1  0     0  0
 27 35  1  0     0  0
 28 27  1  0     0  0
 29 36  1  0     0  0
 30 16  1  0     0  0
 31 12  1  0     0  0
 32 14  1  0     0  0
 33 11  1  0     0  0
 34 13  1  0     0  0
 35 30  1  0     0  0
 36 27  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.25963731050576

$$$$

  SciTegic01161211262D

 20 21  0  0  0  0            999 V2000
   -2.4164   -8.6146    0.0000 C   0  0
   -2.4176   -9.4413    0.0000 C   0  0
   -1.7031   -9.8539    0.0000 C   0  0
   -0.9873   -9.4408    0.0000 C   0  0
   -0.9902   -8.6110    0.0000 C   0  0
   -1.7049   -8.2021    0.0000 C   0  0
   -1.7074   -7.3776    0.0000 S   0  0
   -0.9948   -6.9634    0.0000 N   0  0
   -2.2983   -6.7868    0.0000 O   0  0
   -2.5107   -7.5862    0.0000 O   0  0
   -1.7033  -10.6782    0.0000 N   0  0
   -2.4175  -11.0904    0.0000 C   0  0  2  0  0  0
   -3.1278  -10.6756    0.0000 O   0  0
   -3.8399  -11.0842    0.0000 C   0  0
   -3.8442  -11.9089    0.0000 C   0  0  2  0  0  0
   -3.1305  -12.3235    0.0000 C   0  0  2  0  0  0
   -2.4125  -11.9133    0.0000 C   0  0  1  0  0  0
   -4.5599  -12.3182    0.0000 O   0  0
   -3.1335  -13.1479    0.0000 O   0  0
   -1.6981  -12.3250    0.0000 O   0  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 12 11  1  1
 12 13  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
 12 17  1  0
 13 14  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 15 18  1  6
  7  9  2  0
 16 19  1  6
  4  5  1  0
 17 20  1  6
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.07572071393812

$$$$

  CDK    9/16/09,9:54

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.0397  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -11.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -10.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896  -11.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035  -11.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040  -10.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -9.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -9.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -9.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341  -10.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -9.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858  -10.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357  -10.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -9.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -5.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686  -11.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  2  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 28 31  1  0  0  0  0 
 15 18  1  0  0  0  0 
 22 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
5.60432421473006

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
   10.4606   -6.4052    0.0000 S   0  0
   10.8937   -5.7030    0.0000 O   0  0
   10.0691   -5.6790    0.0000 O   0  0
    8.3096   -9.2706    0.0000 S   0  0
    7.8967   -9.9846    0.0000 O   0  0
    8.7216   -9.9853    0.0000 O   0  0
    9.7349   -6.7964    0.0000 N   0  0
    9.0251   -8.0321    0.0000 C   0  0
    9.0240   -8.8589    0.0000 C   0  0
    9.7383   -9.2715    0.0000 C   0  0
   10.4543   -8.8584    0.0000 C   0  0
   10.4515   -8.0285    0.0000 C   0  0
    9.7365   -7.6196    0.0000 C   0  0
    7.5956   -8.8575    0.0000 N   0  0
   11.1627   -6.8382    0.0000 C   0  0
   11.8889   -6.4467    0.0000 C   0  0  1  0  0  0
   12.5883   -6.8832    0.0000 C   0  0
   13.3122   -6.4952    0.0000 C   0  0
   13.3405   -5.6703    0.0000 C   0  0
   12.6385   -5.2350    0.0000 C   0  0
   11.9084   -5.6246    0.0000 C   0  0
   12.4700   -5.8579    0.0000 C   0  0
   11.8825   -5.2704    0.0000 C   0  0
   12.4659   -5.0330    0.0000 C   0  0
   12.5612   -7.7077    0.0000 O   0  0
  9  4  1  0
 13  7  1  0
  4 14  1  0
  2  1  2  0
  1 15  1  0
  1  3  2  0
 16 15  1  1
 16 17  1  0
  5  4  2  0
  4  6  2  0
  7  1  1  0
  8  9  2  0
  9 10  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 10 11  2  0
 16 22  1  0
 19 22  1  0
 11 12  1  0
 22 23  1  0
 12 13  2  0
 22 24  1  0
 13  8  1  0
 17 25  2  0
M  END

><pIC50 value against TTDS00306>
5.63751752524883

><pIC50 value against TTDR01224>
7.08884239126002

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    4.8292  -12.8125    0.0000 N   0  3  0  0  0  0           0  0  0
    3.3917   -8.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3917   -8.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5375  -13.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167  -11.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -9.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -12.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500  -11.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -11.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500  -12.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.2167   -8.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -8.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000   -7.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792  -13.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500  -11.1667    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1042  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -14.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792  -11.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7 10  1  0     0  0
  8 14  2  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14  4  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  2  1  0     0  0
 23  7  2  0     0  0
 24 25  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
 15  8  1  0     0  0
  9  6  2  0     0  0
 32 34  2  0     0  0
M  CHG  2   1   1  16  -1
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

  CDK    9/16/09,10:6

 40 42  0  0  0  0  0  0  0  0999 V2000
    9.0421  -15.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0470  -16.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601  -16.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296  -16.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324  -17.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165  -16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026  -16.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173  -15.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290  -14.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042  -14.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029  -14.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898  -13.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781  -14.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906  -12.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896  -16.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758  -16.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904  -15.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726  -15.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585  -14.9734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1925  -14.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8553  -15.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326  -14.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2853  -14.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579  -14.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964  -13.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5256  -13.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325  -12.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5155  -12.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6831  -12.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2758  -12.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9213  -11.3232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3308  -10.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423  -11.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996  -10.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208  -17.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236  -18.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062  -17.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601  -17.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731  -17.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468  -17.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 20  2  0  0  0  0 
  6  7  1  1  0  0  0 
 23 25  1  0  0  0  0 
  6  8  1  0  0  0  0 
 25 26  2  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  8 10  1  1  0  0  0 
 27 28  2  0  0  0  0 
 10 11  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  9  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 28 31  1  0  0  0  0 
 12 14  1  0  0  0  0 
 31 32  1  0  0  0  0 
 11 12  1  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  2  0  0  0  0 
 31 34  2  0  0  0  0 
  1 19  1  1  0  0  0 
 15 17  1  0  0  0  0 
  5 35  1  0  0  0  0 
  7 15  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
 19 18  1  0  0  0  0 
  3 38  1  0  0  0  0 
  1  2  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 20  1  0  0  0  0 
 38 40  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.00436480540245

><pIC50 value against TTDR01224>
6.93181413825384

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.7167   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8917   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4125   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417   -4.2542    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  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15 12  2  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
 19 16  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
  6  7  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    7.4292    0.0083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5042    1.5083    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792    1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167    0.2583    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  3  2  0     0  0
  6 15  1  0     0  0
  7  4  2  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
  7  5  1  0     0  0
  8  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13076828026902

><pIC50 value against TTDR01224>
7.1249387366083

$$$$

          11280715492D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   -2.7061  -18.4516    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7074  -19.2778    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9955  -19.6901    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9975  -18.0394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2805  -18.4475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2768  -19.2753    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5621  -19.6838    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1535  -19.2689    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1499  -18.4411    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5694  -18.0282    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8682  -19.6786    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5742  -17.2044    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4213  -19.6887    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4225  -20.5124    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4276  -21.3346    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5988  -20.5155    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2463  -20.5108    0.0000 O   0  0  0  0  0  0           0  0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  2  0     0  0
 10 12  1  0     0  0
  2  3  1  0     0  0
  2 13  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 14 16  2  0     0  0
  4  1  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
7.0087739243075

$$$$

          11280715492D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    5.8559   -5.8115    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8545   -6.6392    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5675   -7.0520    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2868   -6.6386    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2836   -5.8076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5656   -5.3987    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5616   -4.5737    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5540   -3.7446    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3866   -4.5680    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7367   -4.5837    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2086   -4.5649    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3822   -3.7431    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3941   -5.3930    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5661   -7.8770    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  7 10  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
  9 13  2  0     0  0
  1  2  2  0     0  0
  3 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.45842075605342

><pIC50 value against TTDR01224>
6.02136305161553

$$$$

          11280715312D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    6.2667   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3875   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -3.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.5292    0.0000 O   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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 21  1  0     0  0
 10 15  2  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14 20  2  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 23  1  0     0  0
 21 25  1  0     0  0
 22  5  1  0     0  0
 23 16  2  0     0  0
 24 10  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 14  1  0     0  0
 21 26  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          11280715452D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   -1.9875    3.1750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1542   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.7750    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9750   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125    3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.3750    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2042    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875    4.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
  8 10  1  6     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 25  1  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17 24  1  0     0  0
 18  7  1  0     0  0
 19  1  1  0     0  0
 20  7  2  0     0  0
 21 17  2  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29  9  1  0     0  0
 30 15  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 27 25  2  0     0  0
 15  4  1  0     0  0
 30 33  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.19382002601611

$$$$

          11280715302D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.1042   -6.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5042   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -6.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -5.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8875   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -5.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2417   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4875   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -5.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250   -5.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4792   -7.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2167   -7.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2542   -5.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5792   -6.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3375   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 18  1  0     0  0
 13 29  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 21  2  0     0  0
 19  6  2  0     0  0
 20  6  2  0     0  0
 21 11  1  0     0  0
 22  6  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25  7  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 10  1  0     0  0
 29 32  2  0     0  0
 30 31  1  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
 35 21  1  0     0  0
 30 13  2  0     0  0
  8  9  2  0     0  0
 33 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.82390874094432

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.7625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5417   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0917   -3.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -3.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0042   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000   -5.1542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3667   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -3.9125    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  9  1  0     0  0
 11  2  1  0     0  0
 12 19  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
 19 23  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 28  1  0     0  0
 23 24  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  5  8  2  0     0  0
 23 25  2  0     0  0
 29 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.85387196432176

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

  SciTegic12131016252D

 22 23  0  0  0  0            999 V2000
   16.1868   -1.6220    0.0000 C   0  0
   16.1868   -2.4475    0.0000 N   0  0
   16.8999   -2.8541    0.0000 C   0  0
   17.6129   -2.4475    0.0000 C   0  0
   17.6129   -1.6220    0.0000 C   0  0
   16.8999   -1.2030    0.0000 C   0  0
   18.3296   -1.2093    0.0000 O   0  0
   18.3278   -2.8593    0.0000 S   0  0
   19.0397   -2.4496    0.0000 N   0  0
   17.9084   -3.5717    0.0000 O   0  0
   18.7340   -3.5717    0.0000 O   0  0
   15.4720   -2.8593    0.0000 C   0  0
   14.7559   -2.4496    0.0000 C   0  0
   14.7547   -1.6240    0.0000 O   0  0
   14.0410   -2.8613    0.0000 C   0  0
   13.3296   -2.4549    0.0000 C   0  0
   12.6152   -2.8658    0.0000 C   0  0
   12.6160   -3.6923    0.0000 C   0  0
   13.3370   -4.1059    0.0000 C   0  0
   14.0443   -3.6884    0.0000 C   0  0
   11.9016   -4.1091    0.0000 Cl  0  0
   11.8993   -2.4559    0.0000 Cl  0  0
  8 11  2  0
  4  5  1  0
  2 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
  5  7  2  0
 13 15  1  0
  1  2  1  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
  1  6  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 18 21  1  0
  3  4  2  0
 17 22  1  0
M  END

><pIC50 value against TTDS00306>
6.94309514866353

><pIC50 value against TTDR01224>
5.92811799269387

$$$$

          11280715302D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    3.2292   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8875   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6875   -5.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9167   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -7.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4167   -8.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4667   -7.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3542   -8.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6750   -7.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0750   -7.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2042   -3.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -8.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6042   -4.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3917   -3.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7750   -4.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417   -8.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0500   -4.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417   -3.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0042   -3.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5042   -3.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6042   -3.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6625   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.2000    0.0000 C   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 10  2  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15 34  2  0     0  0
 16  4  2  0     0  0
 17  4  2  0     0  0
 18  7  2  0     0  0
 19  7  2  0     0  0
 20  9  2  0     0  0
 21  9  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  9  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29 13  1  0     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 14  1  0     0  0
 33 36  2  0     0  0
 34 37  1  0     0  0
 35 12  1  0     0  0
 36 32  1  0     0  0
 37 32  2  0     0  0
 33 15  1  0     0  0
  2 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
6

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    6.4750   -5.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3792   -7.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4542   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6750   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -7.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -4.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4000   -7.7750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.6000   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  8  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17 24  1  0     0  0
 18 14  2  0     0  0
 19 17  2  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 14  1  0     0  0
 24 20  1  0     0  0
  7  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16115090926274

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 36  0     0  0            999 V2000
    3.0875   -3.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6000   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -3.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5667   -3.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6792   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8750   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4125   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4042   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8792   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6792   -5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -3.3292    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  2  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 12  1  0     0  0
  8 21  1  0     0  0
  9 22  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13 16  1  0     0  0
 14 30  1  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18  8  2  0     0  0
 19 10  2  0     0  0
 20 14  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23  9  1  0     0  0
 24  8  1  0     0  0
 25 10  1  0     0  0
 26  2  1  0     0  0
 27 26  2  0     0  0
 28 33  1  0     0  0
 29 36  1  0     0  0
 30 34  1  0     0  0
 31 13  1  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 35  1  0     0  0
 12 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.70996538863748

><pIC50 value against TTDR01224>
5.12784372725171

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
    1.2000   -3.5792    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1750   -5.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3042   -7.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4792   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -8.2417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1792   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -6.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9458   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  7  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 14  2  0     0  0
 21 24  2  0     0  0
 22 25  1  0     0  0
 23 14  1  0     0  0
 24 26  1  0     0  0
 25 26  2  0     0  0
 26 30  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 23  1  0     0  0
 30 29  1  0     0  0
 31 19  1  0     0  0
 32 19  2  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
  9  6  1  0     0  0
 35 37  2  0     0  0
 22  8  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.33724216831843

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280715052D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    1.5875   -4.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5750   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1167   -1.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  7  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.49485002168009

><pIC50 value against TTDR01224>
5.42021640338319

$$$$

          11280715242D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.7667   -1.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -4.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7750   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4875   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -6.3542    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
6.29242982390206

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.6167   -1.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1917   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -9.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -9.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542  -11.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042  -11.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4750   -7.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3417   -7.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -4.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -9.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -9.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 27  1  0     0  0
 12 28  1  0     0  0
 13 21  1  0     0  0
 14  1  1  0     0  0
 15 35  1  0     0  0
 16 34  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21 22  1  0     0  0
 22 24  2  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 12  1  0     0  0
 32 11  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 29  1  0     0  0
 22 23  1  0     0  0
  4  7  2  0     0  0
 15 33  1  0     0  0
 16 36  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.47108329972234

><pIC50 value against TTDR01224>
5.78648224300369

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.0042   -2.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5792   -7.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -7.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -9.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -6.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -9.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7292   -9.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 18 19  1  0     0  0
  4  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

  SciTegic12011113542D

 29 30  0  0  0  0            999 V2000
   22.8478   -4.9251    0.0000 O   0  0
   22.4358   -5.6399    0.0000 S   0  0
   23.2608   -5.6393    0.0000 O   0  0
   20.3177   -4.3717    0.0000 C   0  0
   20.2993   -5.1969    0.0000 C   0  0
   21.0062   -5.6208    0.0000 C   0  0
   21.7282   -5.2198    0.0000 C   0  0
   21.7390   -4.3906    0.0000 C   0  0
   21.0315   -3.9705    0.0000 C   0  0
   22.4243   -6.4678    0.0000 N   0  0
   19.5924   -3.9527    0.0000 N   0  0
   17.4518   -5.1990    0.0000 N   0  0
   18.1692   -5.6111    0.0000 C   0  0
   18.8827   -5.1960    0.0000 N   0  0
   18.8801   -4.3688    0.0000 C   0  0
   18.1579   -3.9586    0.0000 N   0  0
   17.4474   -4.3761    0.0000 C   0  0
   16.7302   -3.9683    0.0000 N   0  0
   16.0185   -4.3854    0.0000 C   0  0
   15.3013   -3.9776    0.0000 C   0  0
   14.5895   -4.3948    0.0000 O   0  0
   15.2959   -3.1526    0.0000 O   0  0
   16.0077   -2.7355    0.0000 C   0  0
   18.1715   -6.4361    0.0000 N   0  0
   17.4582   -6.8506    0.0000 C   0  0
   17.4605   -7.6756    0.0000 C   0  0
   16.7471   -8.0900    0.0000 O   0  0
   18.1761   -8.0861    0.0000 O   0  0
   18.8894   -7.6716    0.0000 C   0  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
  9  4  1  0
 17 18  1  0
  7  2  1  0
 18 19  1  0
  3  2  2  0
 19 20  1  0
  2 10  1  0
 20 21  2  0
 11  4  1  0
 20 22  1  0
  5  6  1  0
 22 23  1  0
 13 24  1  0
  6  7  2  0
 24 25  1  0
 12 13  2  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 13 14  1  0
 26 28  1  0
  7  8  1  0
 28 29  1  0
 15 11  1  0
M  END

><pIC50 value against TTDS00306>
6.36151074304536

><pIC50 value against TTDR01224>
6.29929628285498

$$$$

  SciTegic01091216402D

 41 43  0  0  0  0            999 V2000
   10.0083    3.5333    0.0000 O   0  0
   10.7250    3.1208    0.0000 S   0  0
   10.7239    3.9477    0.0000 O   0  0
    9.4916    0.9819    0.0000 C   0  0
   10.3148    0.9807    0.0000 C   0  0
   10.7256    1.6920    0.0000 C   0  0
   10.3143    2.4048    0.0000 C   0  0
    9.4880    2.4020    0.0000 C   0  0
    9.0809    1.6902    0.0000 C   0  0
    9.0789    0.2673    0.0000 N   0  0
    8.2541    0.2719    0.0000 C   0  0
    7.9961   -0.5106    0.0000 C   0  0
    8.6607   -0.9996    0.0000 N   0  0
    9.3303   -0.5177    0.0000 N   0  0
    7.2877   -0.9334    0.0000 C   0  0
    6.5673   -0.5313    0.0000 S   0  0
    5.8589   -0.9541    0.0000 C   0  0  2  0  0  0
    5.1359   -0.5473    0.0000 O   0  0
    4.4296   -0.9666    0.0000 C   0  0  1  0  0  0
    4.4373   -1.7919    0.0000 C   0  0  2  0  0  0
    5.1576   -2.1962    0.0000 C   0  0  1  0  0  0
    5.8701   -1.7751    0.0000 C   0  0  1  0  0  0
    5.1667   -3.0211    0.0000 O   0  0
    3.7107   -0.5617    0.0000 C   0  0
    6.5894   -2.1791    0.0000 O   0  0
    3.7273   -2.2120    0.0000 O   0  0
    6.5992   -3.0040    0.0000 C   0  0
    7.3185   -3.4080    0.0000 C   0  0
    5.8897   -3.4250    0.0000 O   0  0
    4.4569   -3.4415    0.0000 C   0  0
    4.4660   -4.2665    0.0000 C   0  0
    3.7379   -3.0370    0.0000 O   0  0
    3.0085   -1.8072    0.0000 C   0  0
    2.2985   -2.2274    0.0000 C   0  0
    2.9996   -0.9823    0.0000 O   0  0
    3.7019    0.2632    0.0000 O   0  0
    2.9830    0.6680    0.0000 C   0  0
    2.9742    1.4930    0.0000 C   0  0
    2.2730    0.2479    0.0000 O   0  0
    7.7725    0.9417    0.0000 I   0  0
   11.5507    3.1212    0.0000 N   0  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6  7  2  0
 19 24  1  1
  2  1  2  0
 22 25  1  6
 11 12  2  0
 20 26  1  6
 12 13  1  0
 25 27  1  0
 13 14  2  0
 27 28  1  0
 14 10  1  0
 27 29  2  0
  7  8  1  0
 23 30  1  0
 12 15  1  0
 30 31  1  0
  4  5  2  0
 30 32  2  0
 15 16  1  0
 26 33  1  0
  8  9  2  0
 33 34  1  0
 17 16  1  1
 33 35  2  0
 17 18  1  0
 24 36  1  0
  9  4  1  0
 36 37  1  0
  3  2  2  0
 37 38  1  0
  4 10  1  0
 37 39  2  0
 10 11  1  0
 11 40  1  0
  7  2  1  0
  5  6  1  0
  2 41  1  0
M  END

><pIC50 value against TTDS00306>
8.27572413039921

><pIC50 value against TTDR01224>
6.95078197732982

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.6667    0.6625    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.6333    0.6583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9542    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4625    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8083    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -0.9917    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3458   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.4125    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  7  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 22  1  0     0  0
 21  4  2  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25  6  2  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 20 23  2  0     0  0
 27 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.01322826573375

><pIC50 value against TTDR01224>
5.30980391997149

$$$$

          11280715292D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
    1.7000   -2.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2042   -2.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5500   -1.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1125   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -1.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1417   -3.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7917   -1.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6750   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1250   -1.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9792   -1.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417   -1.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1000   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5417   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4625   -0.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0125   -3.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1042   -3.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2542   -0.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6875   -0.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1917   -0.2292    0.0000 F   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 12  2  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 11  1  0     0  0
 13  6  2  0     0  0
 14  5  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  8  2  0     0  0
 18  8  2  0     0  0
 19  9  2  0     0  0
 20  9  2  0     0  0
 21  1  1  0     0  0
 22  1  1  0     0  0
 23  3  1  0     0  0
 24  3  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 11  1  0     0  0
 30 12  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 14  1  0     0  0
 13  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
5.29242982390206

$$$$

          11280715232D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    7.5042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -4.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -4.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2542   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3875   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -6.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7792   -5.9042    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  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.47495519296316

$$$$

  SciTegic01181116592D

 31 33  0  0  0  0            999 V2000
    4.9861   -0.8541    0.0000 C   0  0
    4.9849   -1.6815    0.0000 C   0  0
    5.6997   -2.0944    0.0000 C   0  0
    6.4162   -1.6810    0.0000 C   0  0
    6.4133   -0.8505    0.0000 C   0  0
    5.6979   -0.4414    0.0000 C   0  0
    5.6960    0.3836    0.0000 N   0  0
    6.3619    0.8705    0.0000 C   0  0
    6.1051    1.6544    0.0000 C   0  0
    5.2796    1.6519    0.0000 C   0  0
    5.0271    0.8665    0.0000 C   0  0
    7.1473    0.6179    0.0000 C   0  0
    6.5122    2.3720    0.0000 C   0  0
    7.3372    2.3782    0.0000 N   0  0
    6.0944    3.0833    0.0000 O   0  0
    5.6995   -2.9194    0.0000 S   0  0
    6.4139   -3.3320    0.0000 N   0  0
    4.8958   -3.1292    0.0000 O   0  0
    5.4792   -3.7125    0.0000 O   0  0
    4.3176    0.4475    0.0000 C   0  0
    3.6003    0.8573    0.0000 C   0  0
    2.8888    0.4412    0.0000 C   0  0
    2.8934   -0.3847    0.0000 C   0  0
    3.6154   -0.7926    0.0000 C   0  0
    4.3239   -0.3741    0.0000 C   0  0
    7.7443    3.0957    0.0000 C   0  0
    8.5693    3.1019    0.0000 C   0  0
    8.9764    3.8195    0.0000 C   0  0
    9.8014    3.8257    0.0000 N   0  0
   10.2085    4.5484    0.0000 C   0  0
   10.2192    3.1143    0.0000 C   0  0
 13 15  2  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 11 20  1  0
  8 12  1  0
 14 26  1  0
  6  1  1  0
 26 27  1  0
  9 13  1  0
 27 28  1  0
  7  8  1  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
M  END

><pIC50 value against TTDS00306>
6.89619627904404

><pIC50 value against TTDR01224>
5.83564714421556

$$$$

          11280714582D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -0.5375   -0.8542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4000   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -4.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2458   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4542   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -2.9167    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  3  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 18  1  0     0  0
 11  4  2  0     0  0
 12 14  1  0     0  0
 13 10  2  0     0  0
 14  6  2  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
  5 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.39794000867204

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    7.7542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -3.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6000   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2167   -4.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3125   -2.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4292   -2.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3542   -4.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4917   -3.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -5.0792    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  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 11  2  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
  7  8  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
5.80687540164554

$$$$

  SciTegic11101117232D

 11 11  0  0  0  0            999 V2000
   -2.4631  -11.6006    0.0000 C   0  0
   -2.4643  -12.4277    0.0000 C   0  0
   -1.7498  -12.8405    0.0000 C   0  0
   -1.0335  -12.4272    0.0000 C   0  0
   -1.0364  -11.5970    0.0000 C   0  0
   -1.7516  -11.1880    0.0000 C   0  0
   -1.7540  -10.3632    0.0000 C   0  0
   -1.0410   -9.9487    0.0000 O   0  0
   -2.4694   -9.9530    0.0000 O   0  0
   -1.7578  -13.6625    0.0000 O   0  0
   -2.4760  -14.0678    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
 10 11  1  0
M  END

><pIC50 value against TTDS00306>
5.09528445472132

><pIC50 value against TTDR01224>
5.04287180232319

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    2.0250   -2.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6042   -1.1292    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.2708   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9875   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3042   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -3.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8875   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2708   -4.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4000   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 15  1  0     0  0
  8 21  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18 29  1  0     0  0
 19  4  1  0     0  0
 20 23  1  0     0  0
 21 24  2  0     0  0
 22 25  2  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 17  1  0     0  0
 26 16  2  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 22 26  1  0     0  0
  8 20  2  0     0  0
 18 30  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 45 47  0     0  0            999 V2000
    6.2875   -4.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5542   -4.1417    0.0000 N   0  3  0  0  0  0           0  0  0
   10.4125   -5.0125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7667   -7.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -8.6125    0.0000 O   0  5  0  0  0  0           0  0  0
   10.4042   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4042   -4.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2375   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5875   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 12  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 10  1  0     0  0
 10 23  1  0     0  0
 11  1  1  0     0  0
 12 30  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  4  1  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23 32  1  0     0  0
 24  3  1  0     0  0
 25 10  2  0     0  0
 26  8  1  0     0  0
 27 11  2  0     0  0
 28 11  1  0     0  0
 29  7  1  0     0  0
 30 33  1  0     0  0
 31 34  2  0     0  0
 32 36  2  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 27  1  0     0  0
 37  6  1  0     0  0
 38  5  1  0     0  0
 39 26  1  0     0  0
 40 26  2  0     0  0
 41 37  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 44 39  2  0     0  0
 45 44  1  0     0  0
 35 32  1  0     0  0
 31 12  1  0     0  0
 13  8  2  0     0  0
 43 45  2  0     0  0
M  CHG  2   2   1  17  -1
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.33724216831843

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17 19  2  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
  5  8  2  0     0  0
 17 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
8.72124639904717

$$$$

          11280715432D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.5750    1.9208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -2.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4375   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    2.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4375   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  2  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  2  1  0     0  0
  9 16  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 25  1  0     0  0
 14  3  1  0     0  0
 15  3  2  0     0  0
 16 21  1  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19  4  1  0     0  0
 20 18  1  0     0  0
 21 18  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 23  2  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 22 24  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.79860287567955

><pIC50 value against TTDR01224>
6.48945498979339

$$$$

          11280714582D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    2.6042    0.9208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -3.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.8000    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  2  0     0  0
  5  1  2  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  2  2  0     0  0
 10  8  2  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 14  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.13667713987954

><pIC50 value against TTDR01224>
6.38195190328791

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.5917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    4.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3000    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500    4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667    3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3833    4.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5625    5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1750    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167    0.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1625    0.4333    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1417   -1.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5667   -2.0542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2583    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 16  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16 11  1  0     0  0
 17  8  2  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 16  1  0     0  0
  6  7  1  0     0  0
 23 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
5.74472749489669

$$$$

          11280715152D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.6875   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0792   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5042   -3.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6542   -3.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3417   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2042   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -1.7792    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23  8  1  0     0  0
  8  2  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.26760624017703

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    2.8042   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3667   -0.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6625   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0875   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0500   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667    0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0500   -1.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.7708   -5.1750    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  5  2  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 12  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12 18  1  0     0  0
 13  2  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  7  2  0     0  0
 18 11  1  0     0  0
 19  1  1  0     0  0
 20  2  1  0     0  0
 21 11  2  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 12  1  0     0  0
  8  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.50863830616573

$$$$

          11280715312D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    6.0792    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1292   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792    0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6417   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.4417    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  1  2  0     0  0
  5  1  2  0     0  0
  6 17  1  0     0  0
  7 19  1  0     0  0
  8  2  1  0     0  0
  9 18  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17 10  1  0     0  0
 18 12  1  0     0  0
 19 22  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   -1.0458    2.8833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -0.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6875    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    2.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208    2.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -1.6667    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0458    3.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.2792    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
  4 12  1  6     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 24  2  0     0  0
 16 18  2  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280714582D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    3.8125   -1.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5292   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.6875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3667   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9500   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.4625    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  7  1  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16  9  2  0     0  0
  6 17  1  1     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 17  1  0     0  0
 17 21  1  6     0  0
 22 20  1  0     0  0
  7 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.55284196865778

><pIC50 value against TTDR01224>
6.82390874094432

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    2.4417   -4.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9292   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1292   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4917   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4500   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1667   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0250   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -5.6292    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  2  0     0  0
  5 17  1  0     0  0
  6 19  1  0     0  0
  7 20  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10 24  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17 29  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21  2  2  0     0  0
 22  2  1  0     0  0
 23 11  1  0     0  0
 24 23  1  0     0  0
 25 30  1  0     0  0
 26  6  1  0     0  0
 27  8  1  0     0  0
 28  7  1  0     0  0
 29 25  1  0     0  0
 30 22  2  0     0  0
 31 21  1  0     0  0
 31 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR01224>
6.07058107428571

$$$$

          11280715112D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.5500   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0792   -2.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.9667    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  1  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  7  4  2  0     0  0
 20 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280714542D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    3.1000   -2.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2042   -5.9625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5667   -2.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0875   -2.9417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8042   -3.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3292   -3.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3375   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -4.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -6.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -0.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4833   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -3.8167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.0792   -3.8292    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7917   -5.1417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14 29  1  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19  9  1  0     0  0
 20 32  1  0     0  0
 21  7  2  0     0  0
 22  8  2  0     0  0
 23  2  1  0     0  0
 24 31  1  0     0  0
 25 20  2  0     0  0
 11 26  1  1     0  0
 27 24  2  0     0  0
 28 36  1  0     0  0
 29 37  2  0     0  0
 30 26  1  0     0  0
 31 15  1  0     0  0
 32 30  1  0     0  0
  1 33  1  1     0  0
 34 20  1  0     0  0
  5 35  1  1     0  0
 36 38  2  0     0  0
 37 38  1  0     0  0
 38 40  1  0     0  0
 39 34  1  0     0  0
 40 39  1  0     0  0
 26 41  1  6     0  0
  3 42  1  6     0  0
  4 43  1  6     0  0
  9 44  1  1     0  0
 16 13  1  0     0  0
  3  6  1  0     0  0
 12  9  1  0     0  0
 24 19  1  0     0  0
 14 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.38195190328791

$$$$

          11280715052D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.0542   -5.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1042   -1.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6875   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5792   -6.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -2.4250    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  5  1  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  6  2  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14 16  2  0     0  0
 15 14  1  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 15  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.11918640771921

><pIC50 value against TTDR01224>
6.97881070093006

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    3.5917   -6.3417    0.0000 N   0  3  0  0  0  0           0  0  0
    1.4292   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -1.2292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3042   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.0375    0.0000 O   0  5  0  0  0  0           0  0  0
    2.1667   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -6.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 12  2  0     0  0
 21 24  2  0     0  0
 22 25  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 26  2  0     0  0
 26 30  1  0     0  0
 27 23  1  0     0  0
 28  5  1  0     0  0
 29  4  1  0     0  0
 30 27  1  0     0  0
 31 19  2  0     0  0
 32 19  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
  9  6  1  0     0  0
 33 35  1  0     0  0
 22  8  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
6.14266750356873

$$$$

  SciTegic12011114592D

 45 50  0  0  0  0            999 V2000
    6.2083  -14.5292    0.0000 O   0  0
    5.4125  -14.3167    0.0000 S   0  0
    5.6264  -15.1121    0.0000 O   0  0
    0.2189  -15.5327    0.0000 C   0  0
    0.8872  -15.0487    0.0000 N   0  0
    0.6312  -14.2618    0.0000 C   0  0
   -1.9264  -15.9541    0.0000 C   0  0
   -1.9276  -16.7815    0.0000 C   0  0
   -1.2128  -17.1944    0.0000 C   0  0
   -1.2146  -15.5414    0.0000 C   0  0
   -0.4992  -15.9505    0.0000 C   0  0
   -0.5004  -16.7836    0.0000 C   0  0
    0.2165  -17.1988    0.0000 O   0  0
    0.9404  -15.9526    0.0000 C   0  0
    0.9391  -16.7815    0.0000 C   0  0
    1.6552  -17.1953    0.0000 C   0  0
    2.3730  -16.7812    0.0000 C   0  0
    2.3703  -15.9491    0.0000 C   0  0
    1.6536  -15.5391    0.0000 C   0  0
    3.0881  -17.1927    0.0000 N   0  0
    3.0892  -18.0177    0.0000 C   0  0
    3.8020  -16.7792    0.0000 C   0  0
    3.8043  -18.4292    0.0000 C   0  0
    4.5170  -17.1907    0.0000 C   0  0
   -2.6424  -17.1934    0.0000 N   0  0
   -3.3565  -16.7804    0.0000 C   0  0
   -4.0713  -17.1923    0.0000 C   0  0
   -2.6430  -18.0184    0.0000 C   0  0
   -3.3578  -18.4304    0.0000 C   0  0
   -0.4489  -15.0483    0.0000 C   0  0
   -0.1905  -14.2621    0.0000 C   0  0
   -0.7416  -13.6473    0.0000 C   0  0
   -1.5512  -13.8174    0.0000 C   0  0
   -1.8068  -14.6078    0.0000 C   0  0
   -1.2540  -15.2193    0.0000 C   0  0
    1.1159  -13.5941    0.0000 O   0  0
    1.7083  -15.0458    0.0000 C   0  0
    2.1183  -14.3299    0.0000 C   0  0
    2.9433  -14.3270    0.0000 C   0  0
    3.3541  -15.0414    0.0000 C   0  0
    4.1783  -15.0389    0.0000 C   0  0
    4.5891  -14.3224    0.0000 C   0  0
    4.1696  -13.6070    0.0000 C   0  0
    3.3468  -13.6131    0.0000 C   0  0
    5.8231  -13.6019    0.0000 N   0  0
 20 21  1  0
 10  7  1  0
 20 22  1  0
 11 12  1  0
 21 23  1  0
  4  5  1  0
 22 24  1  0
  5  6  1  0
  8 25  1  0
  6 31  1  0
 25 26  1  0
 11  4  1  0
 26 27  1  0
 12 13  1  0
 25 28  1  0
 13 15  1  0
 28 29  1  0
 14  4  1  0
 30  4  1  0
 30 31  2  0
 31 32  1  0
 14 15  2  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
  2  1  2  0
  6 36  2  0
 16 17  2  0
  5 37  1  0
  8  9  1  0
 37 38  1  0
 17 18  1  0
 38 39  1  0
  9 12  2  0
 39 40  2  0
 18 19  2  0
 40 41  1  0
 19 14  1  0
 41 42  2  0
  3  2  2  0
 42 43  1  0
 17 20  1  0
 43 44  2  0
 44 39  1  0
 42  2  1  0
 11 10  2  0
  2 45  1  0
M  END

><pIC50 value against TTDS00306>
6.01999662841625

><pIC50 value against TTDR01224>
6.15989390554324

$$$$

  SciTegic04301217312D

  8  8  0  0  0  0            999 V2000
   14.8875  -15.4125    0.0000 C   0  0
   14.8875  -16.2375    0.0000 C   0  0
   15.5995  -16.6458    0.0000 C   0  0
   16.3115  -16.2375    0.0000 C   0  0
   16.3115  -15.4125    0.0000 C   0  0
   15.5995  -14.9958    0.0000 C   0  0
   15.5995  -14.1708    0.0000 O   0  0
   17.0272  -15.0021    0.0000 C   0  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  2  1  0
  5  8  1  0
M  END

><pIC50 value against TTDS00306>
6.3767507096021

><pIC50 value against TTDR01224>
5.06499684854635

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.4292    0.4083    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.0333    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    0.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    2.0458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0958   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5333   -1.5875    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  9  1  0     0  0
  6  8  1  0     0  0
  7 19  1  0     0  0
  8 14  1  0     0  0
  9  4  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  3  2  0     0  0
 17  1  1  0     0  0
 18  4  1  0     0  0
 19 18  2  0     0  0
 20 12  2  0     0  0
 21 13  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 12  1  0     0  0
 26 24  1  0     0  0
  5  7  2  0     0  0
 15  8  1  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
8.45593195564972

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    7.4292    0.6958    0.0000 N   0  3  0  0  0  0           0  0  0
   10.7417    0.6708    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -2.4875    0.0000 O   0  5  0  0  0  0           0  0  0
   10.7542    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -3.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5792    0.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    2.1208    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4292   -0.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  1  1  0     0  0
 10 24  2  0     0  0
 11  5  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  5  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19  4  1  0     0  0
 20  3  1  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 26  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
  8  6  1  0     0  0
 23 10  1  0     0  0
 31 33  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.30102999566398

$$$$

  SciTegic01161211213D

 26 28  0  0  0  0            999 V2000
   -4.3403   -0.7752    0.0000 C   0  0
   -4.3414   -1.6021    0.0000 C   0  0
   -3.6270   -2.0147    0.0000 C   0  0
   -3.6288   -0.3626    0.0000 C   0  0
   -2.9138   -0.7716    0.0000 C   0  0
   -2.9104   -1.5995    0.0000 C   0  0
   -2.1956   -2.0084    0.0000 O   0  0
   -1.4795   -1.5937    0.0000 C   0  0
   -1.4829   -0.7657    0.0000 C   0  0
   -2.2024   -0.3523    0.0000 C   0  0
   -0.7643   -2.0040    0.0000 O   0  0
   -0.7701   -0.3512    0.0000 C   0  0
   -0.0548   -0.7613    0.0000 N   0  0
   -0.7727    0.4734    0.0000 O   0  0
    0.6580   -0.3468    0.0000 C   0  0
    1.3735   -0.7569    0.0000 C   0  0
    2.0863   -0.3423    0.0000 C   0  0
    2.8013   -0.7547    0.0000 C   0  0
    3.5136   -0.3409    0.0000 C   0  0
    3.5115    0.4846    0.0000 C   0  0
    2.7911    0.8945    0.0000 C   0  0
    2.0818    0.4783    0.0000 C   0  0
    4.2237    0.9001    0.0000 S   0  0
    4.9354    1.3195    0.0000 N   0  0
    4.6408    0.1887    0.0000 O   0  0
    3.8054    1.6106    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  2  0
  1  2  2  0
 13 15  1  0
  5  4  2  0
 15 16  1  0
  4  1  1  0
 16 17  1  0
  5 10  1  0
 17 18  2  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  2  0
 21 22  2  0
 22 17  1  0
  5  6  1  0
 20 23  1  0
  8 11  2  0
 23 24  1  0
 23 25  2  0
  9 12  1  0
 23 26  2  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.18045606445813

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.0000   -1.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6167   -4.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4625   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7000   -3.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2250   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -4.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -5.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8208   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7750   -0.5167    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.5875   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -1.6667    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.9917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -4.9042    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4625   -3.5917    0.0000 H   0  0  0  0  0  0           0  0  0
    2.9792   -3.5917    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 29  1  0     0  0
 13  8  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24  9  1  0     0  0
 25  7  2  0     0  0
 26  8  2  0     0  0
 27  2  1  0     0  0
 28 35  1  0     0  0
 29 30  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 11 32  1  1     0  0
 33 28  2  0     0  0
 34 32  1  0     0  0
 35 19  1  0     0  0
 36 34  1  0     0  0
 37 18  1  0     0  0
  1 38  1  1     0  0
  5 39  1  1     0  0
 32 40  1  6     0  0
  9 41  1  1     0  0
  3 42  1  6     0  0
  4 43  1  6     0  0
 20 15  1  0     0  0
  3  6  1  0     0  0
 13  9  1  0     0  0
 28 24  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.18045606445813

$$$$

  CDK    9/16/09,9:44

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.7106  -18.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253  -17.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191  -17.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008  -16.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873  -17.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970  -17.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931  -15.9247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875  -15.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681  -15.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181  -15.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308  -20.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256  -19.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394  -19.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547  -19.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519  -20.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376  -20.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698  -19.2178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875  -18.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815  -19.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553  -18.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152  -23.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141  -24.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289  -24.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453  -24.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425  -23.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271  -22.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993  -22.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995  -22.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137  -23.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246  -22.1039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379  -21.6892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536  -22.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538  -22.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687  -23.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829  -22.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778  -22.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624  -21.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558  -20.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669  -20.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380  -20.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141  -21.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143  -20.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315  -19.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137  -19.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  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 
 12 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  1  2  2  0  0  0  0 
 21 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 29  2  0  0  0  0 
 14 15  1  0  0  0  0 
 26 30  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  2  0  0  0  0 
 31 32  1  0  0  0  0 
 16 11  1  0  0  0  0 
 32 33  2  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  1  0  0  0  0 
 14 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  7  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
 17 19  2  0  0  0  0 
 38 39  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 40  1  0  0  0  0 
 17 20  2  0  0  0  0 
 28 41  1  0  0  0  0 
  7 10  2  0  0  0  0 
 41 42  1  0  0  0  0 
 42 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 40 43  1  0  0  0  0 
 21 22  2  0  0  0  0 
 43 44  1  0  0  0  0 
 44  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.31336373073771

><pIC50 value against TTDR01224>
5.37008096449646

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.6917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    0.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3167   -1.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9292   -1.1792    0.0000 S   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
    2.7375   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5958    1.7375    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.8458   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1708   -0.2667    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.4708    2.5083    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.9708    0.5583    0.0000 S   0  0  0  0  0  0           0  0  0
   -6.3292    1.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9375   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7833    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3000   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.3083    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 11  2  0     0  0
 11 19  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 32  1  0     0  0
 20 12  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23  9  2  0     0  0
 24  3  1  0     0  0
 25 20  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 13  2  0     0  0
 31 13  1  0     0  0
 32 35  1  0     0  0
 33 12  1  0     0  0
 34 20  1  0     0  0
 35 31  2  0     0  0
 36 30  1  0     0  0
  5  8  2  0     0  0
 36 32  2  0     0  0
 26 14  1  0     0  0
M  CHG  2   9   1  21  -1
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
9.22184874961636

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.3792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -1.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6292   -1.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0667   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -1.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -4.8042    0.0000 N   0  3  0  0  0  0           0  0  0
    2.8667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -4.8875    0.0000 O   0  5  0  0  0  0           0  0  0
    3.0042   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.6250    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  1  2  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9 10  1  0     0  0
 10 18  2  0     0  0
 11  7  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  9  2  0     0  0
 16  7  2  0     0  0
 17  2  1  0     0  0
 18 21  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
  4  8  2  0     0  0
 10 19  1  0     0  0
M  CHG  2   9   1  14  -1
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

          11280714542D 1   1.00000     0.00000     0

 47 51  0     1  0            999 V2000
    8.2542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5917   -4.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6125   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1000   -2.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3125   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3250   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8500   -3.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4000   -1.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4250   -0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4875   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7375   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.5917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9250   -1.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.8625    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -0.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2250   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -3.9542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3250   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.6125   -3.5292    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3250   -4.8417    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 11  1  0     0  0
 10  6  1  0     0  0
 11 20  1  0     0  0
 12  1  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 35  1  1     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25  3  2  0     0  0
 26  3  2  0     0  0
 27  4  2  0     0  0
 28  4  2  0     0  0
 29  3  1  0     0  0
 30  4  1  0     0  0
 31 14  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34 24  2  0     0  0
 35 36  1  0     0  0
 36 38  1  0     0  0
 15 37  1  6     0  0
 38 24  1  0     0  0
  6 39  1  1     0  0
 40 22  1  0     0  0
 41 40  1  0     0  0
  9 42  1  1     0  0
 41 43  1  6     0  0
 35 44  1  6     0  0
 11 45  1  6     0  0
 10 46  1  6     0  0
 14 47  1  1     0  0
  7  8  1  0     0  0
 21 10  1  0     0  0
 11 13  1  0     0  0
 19 14  1  0     0  0
 41 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
6.46470587995723

$$$$

          11280714532D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.3292   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -8.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0625   -7.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -7.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0167   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -8.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -7.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -8.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2542   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -6.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -6.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0625   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 14  1  0     0  0
 11  2  1  0     0  0
 12 23  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16 10  2  0     0  0
 17 12  2  0     0  0
 18 15  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 22  1  0     0  0
 22 10  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
  6  5  1  0     0  0
 18 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

  SciTegic01161211252D

 13 13  0  0  0  0            999 V2000
   -0.7389  -23.7750    0.0000 C   0  0
   -0.7401  -24.6023    0.0000 N   0  0
   -0.0253  -25.0152    0.0000 C   0  0
    0.6912  -24.6019    0.0000 C   0  0
    0.6883  -23.7713    0.0000 C   0  0
   -0.0271  -23.3622    0.0000 C   0  0
    1.4063  -25.0132    0.0000 S   0  0
    2.1201  -24.5996    0.0000 N   0  0
    0.9875  -25.7250    0.0000 O   0  0
    1.8125  -25.7250    0.0000 O   0  0
    1.3209  -23.2717    0.0000 N   0  0
    2.0006  -23.7448    0.0000 N   0  0
    2.7473  -23.3940    0.0000 C   0  0
  1  2  2  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  5 11  1  0
 11 12  1  0
  5  6  2  0
  6  1  1  0
 12 13  1  0
M  END

><pIC50 value against TTDS00306>
7.05948351506743

><pIC50 value against TTDR01224>
5.25026368443094

$$$$

          11280715542D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -4.5806  -20.3416    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5818  -21.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8669  -21.5819    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1505  -21.1685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1534  -20.3380    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8687  -19.9289    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4404  -19.9228    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7292  -19.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0236  -20.6348    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8576  -19.2110    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0113  -19.9107    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0032  -20.7371    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2991  -19.4937    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4354  -21.5799    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8542  -20.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8542  -22.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7037  -21.9610    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2966  -21.5809    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2952  -19.9293    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4179  -19.9017    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7361  -18.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  7  9  2  0     0  0
  1 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
  7 10  2  0     0  0
  8 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.61261017366127

><pIC50 value against TTDR01224>
5.23657200643706

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   10.1042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -0.2125    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.2708   -0.2000    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2083   -0.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6292   -0.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9250   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3292   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5750   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1250   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4375   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2750   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0250   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3875   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2500   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5875   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 14  1  0     0  0
  9 11  1  0     0  0
 10  1  2  0     0  0
 11  8  2  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 30  1  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21 42  1  0     0  0
 22 37  1  0     0  0
 23 40  1  0     0  0
 24 39  1  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27 38  1  0     0  0
 28 46  1  0     0  0
 29 15  1  0     0  0
 30 43  1  0     0  0
 31 16  2  0     0  0
 32 15  2  0     0  0
 33 21  2  0     0  0
 34 22  2  0     0  0
 35 24  2  0     0  0
 36 23  2  0     0  0
 37 28  1  0     0  0
 38 21  1  0     0  0
 39 27  1  0     0  0
 40 28  1  0     0  0
 41 22  1  0     0  0
 42 44  1  0     0  0
 43 41  1  0     0  0
 44 29  1  0     0  0
 45 27  1  0     0  0
 46 45  1  0     0  0
 47 24  1  0     0  0
 48 23  1  0     0  0
  7 12  2  0     0  0
  9  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
6.90308998699194

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
    0.2924    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    5.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    4.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    2.1808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.2741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.9150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -1.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -2.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -2.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -2.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -2.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 13  6  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.38721614328026

><pIC50 value against TTDR01224>
7.53313237964589

$$$$

          11280715422D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   -0.1708    1.4333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1708    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -1.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5417   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5 10  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
  5  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.11918640771921

><pIC50 value against TTDR01224>
5.55284196865778

$$$$

          11280715422D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.7000    2.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5250    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -5.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -2.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7000    3.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -7.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4125   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4125    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 20  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 23  1  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15 14  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 17  1  0     0  0
 19 25  1  0     0  0
 20 15  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 18  1  0     0  0
 18 16  2  0     0  0
 24  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

  SciTegic01161211252D

 27 28  0  0  0  0            999 V2000
    1.6527    1.5583    0.0000 C   0  0
    1.6516    2.3857    0.0000 C   0  0
    2.3664    2.7985    0.0000 C   0  0
    3.0828    2.3852    0.0000 C   0  0
    3.0800    1.5547    0.0000 C   0  0
    2.3646    1.1455    0.0000 C   0  0
    0.9382    1.1460    0.0000 C   0  0
    3.7980    2.7966    0.0000 S   0  0
    4.5118    2.3829    0.0000 N   0  0
    3.3792    3.5083    0.0000 O   0  0
    4.2042    3.5083    0.0000 O   0  0
    0.2238    1.5586    0.0000 C   0  0
   -0.4908    1.1463    0.0000 N   0  0
   -1.2033    1.5620    0.0000 S   0  0
   -1.9176    1.1494    0.0000 C   0  0  2  0  0  0
   -2.6336    1.5688    0.0000 O   0  0
   -3.3459    1.1597    0.0000 C   0  0  1  0  0  0
   -3.3499    0.3343    0.0000 C   0  0  2  0  0  0
   -2.6355   -0.0802    0.0000 C   0  0  1  0  0  0
   -1.9171    0.3306    0.0000 C   0  0  1  0  0  0
   -1.2033   -0.0831    0.0000 O   0  0
   -4.0659   -0.0756    0.0000 O   0  0
   -2.6381   -0.9052    0.0000 O   0  0
   -4.0589    1.5747    0.0000 C   0  0
   -4.0560    2.3997    0.0000 O   0  0
   -0.7958    2.2792    0.0000 O   0  0
   -1.6208    2.2792    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 15 14  1  1
 15 16  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 18 22  1  6
  8 11  2  0
 19 23  1  1
  5  6  2  0
 17 24  1  1
  7 12  1  0
 24 25  1  0
  6  1  1  0
 14 26  2  0
 12 13  1  0
 14 27  2  0
M  END

><pIC50 value against TTDS00306>
8.10790539730952

><pIC50 value against TTDR01224>
7.05551732784983

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.7667   -1.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.0375    0.0000 N   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
    6.4792   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -4.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7667   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -6.2792    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280714532D 1   1.00000     0.00000     0

 39 40  0     0  0            999 V2000
    1.7292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0667   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -1.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1250   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6042   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7167   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8125   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9167   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9167   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7167   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 11  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 15  1  0     0  0
 12 25  1  0     0  0
 13 26  1  0     0  0
 14 27  1  0     0  0
 15  8  1  0     0  0
 16  2  1  0     0  0
 17 20  1  0     0  0
 18 34  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21  6  2  0     0  0
 22 13  2  0     0  0
 23 12  2  0     0  0
 24 14  2  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29 12  1  0     0  0
 30 14  1  0     0  0
 31 13  1  0     0  0
 32 37  1  0     0  0
 33 38  1  0     0  0
 34 36  1  0     0  0
 35 17  1  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 38 39  1  0     0  0
 39 32  1  0     0  0
  6  5  1  0     0  0
 28 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280714542D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
   11.2542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375   -4.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4667   -1.2250    0.0000 C   0  0  1  0  0  0           0  0  0
   11.8417   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1667   -2.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4542   -2.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9292   -2.1000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4417   -3.5875    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6917   -2.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1667   -3.4250    0.0000 C   0  0  2  0  0  0           0  0  0
   10.5167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -3.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -0.7917    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3792   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3042   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5792   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6292   -5.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6417   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417    0.0958    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -3.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1208   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5875   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.9875    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1667   -4.3000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.9292   -2.9792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 29  1  1     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 20  1  0     0  0
 19  5  1  0     0  0
 20 13  1  0     0  0
 21 11  2  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 39  1  0     0  0
 25  2  1  0     0  0
 26 10  1  0     0  0
 27 14  2  0     0  0
 28 24  2  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
 31 21  1  0     0  0
 12 32  1  6     0  0
 33 24  1  0     0  0
  3 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  5 37  1  1     0  0
 38 27  1  0     0  0
 39 43  1  0     0  0
 36 40  1  6     0  0
 41 31  1  0     0  0
 29 42  1  6     0  0
 43 44  1  0     0  0
 44 41  1  0     0  0
  6 45  1  6     0  0
 10 46  1  1     0  0
  7 47  1  6     0  0
 11 14  1  0     0  0
 31 38  2  0     0  0
 18  6  1  0     0  0
  7  9  1  0     0  0
 16 10  1  0     0  0
 36 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.2839966563652

><pIC50 value against TTDR01224>
7.35654732351381

$$$$

          11280715362D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    1.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0667   -3.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4792   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -5.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8750   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -8.6917    0.0000 Cl  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  1  0     0  0
  6  4  1  0     0  0
  7 11  2  0     0  0
  8 18  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
 19  2  1  0     0  0
 20 10  2  0     0  0
 21 22  1  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
  5  6  2  0     0  0
  9  7  1  0     0  0
 21 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715422D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -2.1458    4.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083    0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9708    4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208    4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583    0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30 29  1  0     0  0
 10 17  2  0     0  0
 19 23  2  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.88605664769316

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    6.0750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -2.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7917   -2.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3250   -1.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1750   -0.5792    0.0000 N   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
    4.3625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5125   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -5.1417    0.0000 Br  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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 19  2  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
  5  8  2  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

          11280714462D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    5.5167   -4.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -4.5417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1958   -5.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2375   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -5.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9417   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -5.7875    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  1  2  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10 16  1  0     0  0
 11  3  1  0     0  0
 12  3  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15 14  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 13 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    3.0875   -4.3042    0.0000 N   0  3  0  0  0  0           0  0  0
    9.0625   -5.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -7.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.3750    0.0000 O   0  5  0  0  0  0           0  0  0
    9.0667   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0625   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -7.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8875   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  7  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 14  2  0     0  0
 21 24  2  0     0  0
 22 25  1  0     0  0
 23 14  1  0     0  0
 24 26  1  0     0  0
 25 26  2  0     0  0
 26 30  1  0     0  0
 27 23  1  0     0  0
 28  4  1  0     0  0
 29  5  1  0     0  0
 30 27  1  0     0  0
 31 19  1  0     0  0
 32 19  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
  9  6  1  0     0  0
 33 35  2  0     0  0
 22  8  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.46852108295774

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

  SciTegic07111214002D

 43 43  0  0  0  0            999 V2000
   13.8546   -2.2395    0.0000 S   0  0
    0.2120   -2.2395    0.0000 S   0  0
    0.9164   -2.6518    0.0000 C   0  0
   13.1501   -2.6690    0.0000 C   0  0
   14.2669   -2.9439    0.0000 O   0  0
   13.4250   -1.5350    0.0000 O   0  0
   -0.2176   -2.9267    0.0000 O   0  0
    0.6415   -1.5178    0.0000 O   0  0
    9.5934   -3.9576    0.0000 C   0  0
    4.4732   -3.9405    0.0000 C   0  0
    6.6209   -5.1948    0.0000 C   0  0
    8.5625   -5.4697    0.0000 C   0  0
   14.5590   -1.8099    0.0000 N   0  0
   -0.4926   -1.7927    0.0000 N   0  0
    8.1501   -3.9405    0.0000 N   0  0
    5.8992   -3.9405    0.0000 N   0  0
   10.2979   -3.5281    0.0000 N   0  0
    3.7686   -3.5110    0.0000 N   0  0
    9.5762   -4.7824    0.0000 O   0  0
    4.4732   -4.7652    0.0000 O   0  0
    9.3872   -5.4869    0.0000 O   0  0
    7.3254   -4.7824    0.0000 O   0  0
    5.1948   -3.5281    0.0000 C   0  0
    8.8717   -3.5281    0.0000 C   0  0
    8.1501   -4.7652    0.0000 C   0  0
    5.8992   -4.7652    0.0000 C   0  0
   13.1501   -3.4938    0.0000 C   0  0
    1.6380   -2.2566    0.0000 C   0  0
    0.8992   -3.4766    0.0000 C   0  0
   12.4284   -2.2738    0.0000 C   0  0
    6.6209   -3.5453    0.0000 C   0  0
    7.4456   -3.5281    0.0000 C   0  0
   11.0195   -3.9405    0.0000 C   0  0
    3.0470   -3.9233    0.0000 C   0  0
   11.7240   -3.5110    0.0000 C   0  0
    2.3426   -3.5110    0.0000 C   0  0
    8.1501   -6.1913    0.0000 O   0  0
    6.6037   -6.0195    0.0000 O   0  0
   12.4456   -3.9233    0.0000 C   0  0
    1.6208   -3.9061    0.0000 C   0  0
   11.7068   -2.6861    0.0000 C   0  0
    2.3426   -2.6861    0.0000 C   0  0
    6.2753   -7.8367    0.0000 Zn  0  0
  2  3  1  0
  3 28  1  0
  4  1  1  0
  5  1  2  0
  6  1  2  0
  7  2  2  0
  8  2  2  0
  9 17  1  0
 10 23  1  0
 11 26  1  0
 12 25  1  0
 13  1  1  0
 14  2  1  0
 15 24  1  0
 16 31  1  0
 17 33  1  0
 18 10  1  0
 19  9  2  0
 20 10  2  0
 21 12  2  0
 22 11  2  0
 23 16  1  0
 24  9  1  0
 25 15  1  0
 26 16  1  0
 27  4  2  0
 28 42  2  0
 29 40  1  0
 30  4  1  0
 31 32  1  0
 32 15  1  0
 33 35  1  0
 34 18  1  0
 35 41  1  0
 36 34  1  0
 37 12  1  0
 38 11  1  0
 39 27  1  0
 40 36  2  0
 41 30  2  0
 42 36  1  0
 35 39  2  0
  3 29  2  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   12.4917   -0.5042    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3333   -1.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3875   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8042   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1917    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9042   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0125   -0.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4292   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6542   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8167   -2.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7667   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4625   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9917   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6875   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 12  1  0     0  0
  4 23  1  0     0  0
  5  1  1  0     0  0
  6 31  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12 17  1  0     0  0
 13 27  1  0     0  0
 14 28  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 34  1  0     0  0
 18 11  1  0     0  0
 19 24  1  0     0  0
 20 44  1  0     0  0
 21  4  2  0     0  0
 22  3  2  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 13  2  0     0  0
 26 14  2  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29  5  1  0     0  0
 30  5  2  0     0  0
 31 39  2  0     0  0
 32 37  1  0     0  0
 33 18  1  0     0  0
 34 38  2  0     0  0
 35 13  1  0     0  0
 36 14  1  0     0  0
 37 33  2  0     0  0
 38 30  1  0     0  0
 39 33  1  0     0  0
 40 29  2  0     0  0
 41 46  1  0     0  0
 42 47  1  0     0  0
 43 19  1  0     0  0
 44 45  1  0     0  0
 45 42  1  0     0  0
 46 43  1  0     0  0
 47 48  1  0     0  0
 48 41  1  0     0  0
 40 34  1  0     0  0
 32  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.67778070526608

><pIC50 value against TTDR01224>
5.02227639471115

$$$$

  SciTegic07111214002D

 49 49  0  0  0  0            999 V2000
   15.8458   -1.8784    0.0000 S   0  0
   -1.7695   -2.7202    0.0000 S   0  0
   -1.0594   -3.1497    0.0000 C   0  0
   15.1414   -2.3079    0.0000 C   0  0
   16.2753   -2.5828    0.0000 O   0  0
   15.4277   -1.1740    0.0000 O   0  0
   -2.1933   -3.4246    0.0000 O   0  0
   -1.3515   -1.9987    0.0000 O   0  0
   11.5851   -3.5792    0.0000 C   0  0
    2.4969   -4.4210    0.0000 C   0  0
    4.6444   -5.6752    0.0000 C   0  0
   10.9495   -5.9672    0.0000 C   0  0
   16.5502   -1.4489    0.0000 N   0  0
   -2.4739   -2.2907    0.0000 N   0  0
    1.7753   -4.0087    0.0000 N   0  0
   12.3009   -3.1669    0.0000 N   0  0
    3.9400   -4.4210    0.0000 N   0  0
   10.5829   -4.5928    0.0000 N   0  0
   11.0010   -2.9951    0.0000 O   0  0
    2.4911   -5.2457    0.0000 O   0  0
   11.7397   -5.7611    0.0000 O   0  0
    5.3659   -5.2629    0.0000 O   0  0
    3.2184   -4.0087    0.0000 C   0  0
   11.3790   -4.3867    0.0000 C   0  0
   10.3653   -5.4003    0.0000 C   0  0
    3.9228   -5.2629    0.0000 C   0  0
   15.1586   -3.1325    0.0000 C   0  0
   -0.3436   -2.7374    0.0000 C   0  0
   -1.0766   -3.9744    0.0000 C   0  0
   14.4198   -1.9128    0.0000 C   0  0
    1.0652   -4.4039    0.0000 C   0  0
   13.0111   -3.5792    0.0000 C   0  0
   13.7154   -3.1497    0.0000 C   0  0
    0.3608   -3.9915    0.0000 C   0  0
    4.6444   -6.5170    0.0000 O   0  0
   10.7375   -6.7747    0.0000 O   0  0
   14.4370   -3.5620    0.0000 C   0  0
   -0.3608   -4.3867    0.0000 C   0  0
   13.7154   -2.3423    0.0000 C   0  0
    0.3666   -3.1669    0.0000 C   0  0
    8.4584   -4.4210    0.0000 O   0  0
    6.2020   -4.4210    0.0000 O   0  0
    4.6616   -4.0259    0.0000 C   0  0
   10.0046   -4.0087    0.0000 C   0  0
    5.4862   -4.0087    0.0000 C   0  0
    9.1799   -4.0259    0.0000 C   0  0
    6.9122   -4.0259    0.0000 C   0  0
    7.7482   -4.0087    0.0000 C   0  0
    7.8670   -6.9830    0.0000 Zn  0  0
  2  3  1  0
  3 28  1  0
  4  1  1  0
  5  1  2  0
  6  1  2  0
  7  2  2  0
  8  2  2  0
  9 16  1  0
 10 23  1  0
 11 26  1  0
 12 25  1  0
 13  1  1  0
 14  2  1  0
 15 10  1  0
 16 32  1  0
 17 43  1  0
 18 24  1  0
 19  9  2  0
 20 10  2  0
 21 12  2  0
 22 11  2  0
 23 17  1  0
 24  9  1  0
 25 18  1  0
 26 17  1  0
 27  4  2  0
 28 40  2  0
 29 38  1  0
 30  4  1  0
 31 15  1  0
 32 33  1  0
 33 39  1  0
 34 31  1  0
 35 11  1  0
 36 12  1  0
 37 27  1  0
 38 34  2  0
 39 30  2  0
 40 34  1  0
 41 46  1  0
 42 47  1  0
 43 45  1  0
 44 18  1  0
 45 42  1  0
 46 44  1  0
 47 48  1  0
 48 41  1  0
 33 37  2  0
 29  3  2  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.0917   -1.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7042   -4.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5542   -2.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0792   -2.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7917   -3.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3167   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5625   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.5500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7500   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0292   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -0.6750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4958   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.8250    0.0000 I   0  0  0  0  0  0           0  0  0
    3.0875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -5.0625    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5542   -3.7417    0.0000 H   0  0  0  0  0  0           0  0  0
    3.0750   -3.7500    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 29  1  0     0  0
 13  8  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24  9  1  0     0  0
 25  7  2  0     0  0
 26  8  2  0     0  0
 27  2  1  0     0  0
 28 35  1  0     0  0
 29 30  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 11 32  1  1     0  0
 33 28  2  0     0  0
 34 32  1  0     0  0
 35 19  1  0     0  0
 36 34  1  0     0  0
 37 18  1  0     0  0
  1 38  1  1     0  0
  5 39  1  1     0  0
 32 40  1  6     0  0
  9 41  1  1     0  0
  3 42  1  6     0  0
  4 43  1  6     0  0
 20 15  1  0     0  0
  3  6  1  0     0  0
 13  9  1  0     0  0
 28 24  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.21467016498923

$$$$

          11280715312D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.2667   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -4.2292    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 16 18  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280715412D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    2.2042   -7.0875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6875   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -6.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -7.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -7.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7625   -5.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8000   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4417   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2917   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9625   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3917   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2750   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.6667    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  2  0     0  0
  5 17  1  0     0  0
  6 18  1  0     0  0
  7 16  1  0     0  0
  8 24  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11 19  1  0     0  0
 12  6  2  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21  2  1  0     0  0
 22 11  1  0     0  0
 23 22  1  0     0  0
 24 31  1  0     0  0
 25  5  1  0     0  0
 26  7  1  0     0  0
 27  6  1  0     0  0
 28 21  2  0     0  0
 29 20  1  0     0  0
 30 28  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.05060999335509

><pIC50 value against TTDR01224>
6.19382002601611

$$$$

  Mrv0541 04051115152D          

 11 11  0  0  0  0            999 V2000
   -0.0000   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
6.61978875828839

><pIC50 value against TTDR01224>
5.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.0542   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7875    3.3708    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9625    3.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6125    3.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5000   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.2292    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  8  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18 21  2  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22  6  2  0     0  0
 23  6  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 26 24  2  0     0  0
  7 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.0087739243075

><pIC50 value against TTDR01224>
6.15490195998574

$$$$

          11280715302D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
    1.7917    0.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2125    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2125    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7917    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7917    0.3083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2167    0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2042   -0.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9792   -0.0667    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0667    0.0083    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8375    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.1833    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0000   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0667   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0375    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    0.8583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0417   -0.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9625    1.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6042    0.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0417   -0.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3542    1.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7792   -0.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9625    0.8833    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9667    1.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7792    0.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8375    0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417    0.1708    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0417   -0.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542    0.4875    0.0000 F   0  0  0  0  0  0           0  0  0
   10.6625    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8250    1.1333    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5833    1.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1250    1.8083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0417    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 40  1  0     0  0
 15 42  1  0     0  0
 16  8  2  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 19  9  2  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30 10  2  0     0  0
 31  6  1  0     0  0
 32  6  1  0     0  0
 33  7  1  0     0  0
 34  7  1  0     0  0
 35  9  1  0     0  0
 36 11  1  0     0  0
 37 11  1  0     0  0
 38 11  1  0     0  0
 39 45  1  0     0  0
 40 47  2  0     0  0
 41 12  1  0     0  0
 42 48  2  0     0  0
 43 46  1  0     0  0
 44 13  1  0     0  0
 45 44  2  0     0  0
 46 41  2  0     0  0
 47 44  1  0     0  0
 48 41  1  0     0  0
 39 14  2  0     0  0
 43 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

          11280715142D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.0292   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    2.2083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    3.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042   -0.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0167   -3.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7250   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.9875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8333   -1.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0042    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 19  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19 24  2  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 20 12  2  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
5.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    5.5654   -9.4210    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3488  -10.2164    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0387  -10.6689    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6818  -10.1524    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3893   -9.3812    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8075   -8.6733    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6335   -8.6855    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0554   -7.9774    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6523   -7.2566    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8231   -7.2483    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4050   -7.9571    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0733   -6.5471    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4481   -5.8119    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7960   -6.9451    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3506   -6.1491    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6334  -10.6273    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9223  -10.2094    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2091  -10.6168    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2030  -11.4421    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9164  -11.8584    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6359  -11.4494    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4971  -10.2001    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5021   -9.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4861  -11.8503    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9117  -12.6834    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3496  -11.8632    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3481  -12.6881    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0617  -13.1019    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6329  -13.0993    0.0000 O   0  0  0  0  0  0           0  0  0
 12 14  2  0     0  0
  2  3  1  0     0  0
 12 15  2  0     0  0
  7  8  1  0     0  0
 16  2  1  1     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 18 22  1  1     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 19 24  1  6     0  0
  1  2  1  0     0  0
 20 25  1  1     0  0
  9 12  1  0     0  0
 21 26  1  6     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  6  7  2  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.33724216831843

><pIC50 value against TTDR01224>
5.35654732351381

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.0792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5500   -3.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -1.9042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0583   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8875   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -0.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0292    0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -3.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1417   -3.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.8958   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2125   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
  7  6  1  0     0  0
 22 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.74472749489669

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

  SciTegic11161111432D

 29 29  0  0  0  0            999 V2000
    8.8542   -6.2125    0.0000 O   0  0
    9.2708   -6.9292    0.0000 S   0  0
    9.6832   -6.2100    0.0000 O   0  0
    2.8417  -12.2917    0.0000 N   0  0
    3.5561  -11.8792    0.0000 C   0  0  2  0  0  0
    4.2706  -12.2917    0.0000 C   0  0
    4.9851  -11.8792    0.0000 O   0  0
    4.2706  -13.1167    0.0000 O   0  0
    3.5561  -11.0542    0.0000 C   0  0
    4.2706  -10.6417    0.0000 C   0  0
    4.2706   -9.8167    0.0000 C   0  0
    4.9851   -9.4042    0.0000 C   0  0
    4.9851   -8.5792    0.0000 N   0  0
    5.6995   -8.1667    0.0000 C   0  0
    5.6995   -7.3417    0.0000 S   0  0
    6.4140   -8.5792    0.0000 N   0  0
    7.1285   -8.1667    0.0000 C   0  0
    3.5561  -13.5292    0.0000 B   0  0
    3.5561  -14.3542    0.0000 C   0  0
    2.8417  -13.1167    0.0000 C   0  0
    2.1272  -13.5292    0.0000 C   0  0
    2.8417  -14.7667    0.0000 C   0  0
    7.8428   -8.5815    0.0000 C   0  0
    8.5568   -8.1697    0.0000 C   0  0
    8.5573   -7.3438    0.0000 C   0  0
    7.8378   -6.9315    0.0000 C   0  0
    7.1267   -7.3457    0.0000 C   0  0
    9.9862   -7.3419    0.0000 N   0  0
    7.8416   -9.4065    0.0000 F   0  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 25  2  1  0
  6  8  1  0
  2 28  1  0
 14 15  2  0
 23 29  1  0
M  END

><pIC50 value against TTDS00306>
6.53017798402184

><pIC50 value against TTDR01224>
5.43770713554353

$$$$

  CDK    9/16/09,9:59

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0399  -16.7537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050  -16.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451  -15.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326  -15.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756  -16.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885  -16.5236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997  -16.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809  -17.3253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636  -18.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889  -17.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763  -17.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807  -15.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996  -16.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
  1  2  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
  8 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 11  2  0  0  0  0 
  2  3  2  0  0  0  0 
  6 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.94692155651658

><pIC50 value against TTDR01224>
5.72353819582676

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    5.0542   -4.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3417   -1.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7542   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -5.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -5.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4667   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -6.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7792   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -4.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 11  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 15  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17 21  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 29  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 15  2  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 21 22  2  0     0  0
 26  6  1  0     0  0
 20 30  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

  SciTegic01161211213D

 20 21  0  0  0  0            999 V2000
    4.9400   -5.6623    0.0000 C   0  0
    4.9400   -6.4891    0.0000 N   0  0
    5.6535   -6.8983    0.0000 S   0  0
    5.6535   -5.2447    0.0000 N   0  0
    6.3671   -5.6623    0.0000 C   0  0
    6.3655   -6.4873    0.0000 C   0  0
    7.0779   -6.8994    0.0000 C   0  0
    7.7926   -6.4876    0.0000 C   0  0
    7.7902   -5.6595    0.0000 C   0  0
    7.0771   -5.2511    0.0000 C   0  0
    8.5049   -5.2438    0.0000 Cl  0  0
    5.0610   -7.4830    0.0000 O   0  0
    6.0590   -7.6124    0.0000 O   0  0
    4.2227   -5.2510    0.0000 C   0  0
    4.2203   -4.4242    0.0000 Cl  0  0
    3.5078   -5.6666    0.0000 Cl  0  0
    8.5090   -6.9003    0.0000 S   0  0
    8.5099   -7.7271    0.0000 N   0  0
    8.9152   -6.1802    0.0000 O   0  0
    9.3036   -7.1113    0.0000 O   0  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  1  2  1  0
  3 12  2  0
  5  6  2  0
  3 13  2  0
  1  4  1  0
  1 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 14 16  1  0
  7  8  2  0
  8 17  1  0
  3  6  1  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
  5  4  1  0
 17 20  2  0
M  END

><pIC50 value against TTDS00306>
7.04095860767891

><pIC50 value against TTDR01224>
6.46218090492673

$$$$

  Mrv0541 04051115152D          

 14 14  0  0  0  0            999 V2000
    1.4656    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  6  3  2  0  0  0  0
  5  4  2  0  0  0  0
  4 14  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.61978875828839

><pIC50 value against TTDR01224>
5.53910215724345

$$$$

          11280714582D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    3.4542   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167   -4.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7417   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  6  7  1  1     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  9  2  0     0  0
 17 19  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
  8 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.52287874528034

><pIC50 value against TTDR01224>
6.54515513999149

$$$$

          11280715332D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
   -1.1333    0.7625    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1625   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9583    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.1249387366083

><pIC50 value against TTDR01224>
5.43179827593301

$$$$

          11280715232D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    7.8542   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0292   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5500   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8625   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9250   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9000   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9250   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.2167    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  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
  6  7  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
8

$$$$

          11280715492D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    5.8145  -12.7457    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8132  -13.5732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5261  -13.9861    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2454  -13.5728    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2422  -12.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5242  -12.3329    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5202  -11.5079    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5126  -10.6787    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3452  -11.5022    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6953  -11.5180    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1672  -11.4991    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3408  -10.6773    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3526  -12.3272    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0982  -13.9847    0.0000 Br  0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  7 10  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
  9 13  2  0     0  0
  1  2  2  0     0  0
  2 14  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.24795155218056

><pIC50 value against TTDR01224>
5.96058588082386

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
   -4.5181   -3.5953    0.0000 C   0  0
   -3.8041   -3.1820    0.0000 C   0  0
   -3.0901   -3.5911    0.0000 C   0  0
   -2.3760   -3.1778    0.0000 C   0  0
   -1.6619   -3.5870    0.0000 C   0  0
   -0.9479   -3.1737    0.0000 C   0  0
   -1.6601   -4.4138    0.0000 C   0  0
   -2.3753   -4.8287    0.0000 O   0  0
   -0.9432   -4.8256    0.0000 N   0  0
   -0.2314   -3.5861    0.0000 C   0  0
   -0.9413   -5.6524    0.0000 N   0  0
  5  6  1  0
  1  2  1  0
  5  7  1  0
  3  4  1  0
  7  8  2  0
  7  9  1  0
  4  5  1  0
  6 10  1  0
  2  3  1  0
  9 11  1  0
M  END

><pIC50 value against TTDS00306>
5.66354026615147

><pIC50 value against TTDR01224>
5.07007043991541

$$$$

          11280715392D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    3.4250    1.4208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1583    0.1708    0.0000 N   0  3  0  0  0  0           0  0  0
    2.7042    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    0.5833    0.0000 O   0  5  0  0  0  0           0  0  0
    3.0042    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2750    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8250    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 11  2  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
 12  3  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
  4 10  1  0     0  0
M  CHG  2   2   1   5  -1
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.74472749489669

$$$$

  SciTegic01161211213D

 25 27  0  0  0  0            999 V2000
    8.5453   -3.5045    0.0000 C   0  0
    9.2583   -3.9147    0.0000 C   0  0
    9.2571   -4.7436    0.0000 C   0  0
    9.9696   -5.1586    0.0000 C   0  0
   10.6881   -4.7454    0.0000 C   0  0
   10.6882   -3.9147    0.0000 C   0  0
    9.9745   -3.5062    0.0000 C   0  0
   11.4131   -5.1629    0.0000 S   0  0
   12.1373   -5.5764    0.0000 N   0  0
   10.9971   -5.8869    0.0000 O   0  0
   11.8317   -4.4356    0.0000 O   0  0
    4.2591   -2.6773    0.0000 C   0  0
    4.2579   -3.5002    0.0000 C   0  0
    4.9767   -3.9130    0.0000 C   0  0
    4.9749   -2.2646    0.0000 C   0  0
    5.6859   -2.6737    0.0000 C   0  0
    5.6851   -3.5018    0.0000 C   0  0
    6.4002   -3.9108    0.0000 O   0  0
    7.1164   -3.5001    0.0000 C   0  0
    7.1171   -2.6761    0.0000 C   0  0
    6.3975   -2.2626    0.0000 C   0  0
    7.8359   -3.9189    0.0000 O   0  0
    7.8384   -2.2615    0.0000 C   0  0
    8.5497   -2.6800    0.0000 N   0  0
    7.8400   -1.4368    0.0000 O   0  0
 12 13  2  0
  6  7  2  0
 13 14  1  0
 14 17  2  0
  7  2  1  0
 16 15  2  0
 15 12  1  0
 16 17  1  0
  3  4  1  0
  5  8  1  0
  8  9  1  0
  4  5  2  0
  8 10  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  2  3  2  0
 19 22  2  0
  8 11  2  0
 20 23  1  0
  5  6  1  0
 23 24  1  0
  1  2  1  0
 23 25  2  0
 24  1  1  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.16115090926274

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    3.0667   -1.9417    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8500   -3.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5375   -2.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0542   -2.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7750   -3.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3000   -3.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3000   -1.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3042   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6125   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -0.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8417   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1042   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -4.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.7042    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7625   -5.0167    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5292   -3.6917    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 25  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18 29  1  0     0  0
 19  2  1  0     0  0
 20 15  1  0     0  0
 21 10  1  0     0  0
 22 18  2  0     0  0
  9 23  1  1     0  0
 24 18  1  0     0  0
 25 37  2  0     0  0
 26 36  1  0     0  0
 27 23  1  0     0  0
  7 28  1  6     0  0
 29 27  1  0     0  0
  1 30  1  1     0  0
 31 13  1  0     0  0
 32 35  1  0     0  0
 33 31  1  0     0  0
  5 34  1  1     0  0
 35 24  1  0     0  0
 36 32  2  0     0  0
 37 32  1  0     0  0
 33 38  1  6     0  0
 23 39  1  6     0  0
  4 40  1  6     0  0
 10 41  1  1     0  0
  3 42  1  6     0  0
 14 11  1  0     0  0
  3  6  1  0     0  0
 20 10  1  0     0  0
 33 21  1  0     0  0
 12 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR01224>
6

$$$$

  SciTegic01161211242D

 30 31  0  0  0  0            999 V2000
    4.8627    1.8516    0.0000 C   0  0  1  0  0  0
    4.8627    1.0221    0.0000 C   0  0
    5.5772    0.6096    0.0000 C   0  0  1  0  0  0
    5.5772    2.2687    0.0000 S   0  0
    6.2962    1.8516    0.0000 C   0  0
    6.2962    1.0210    0.0000 C   0  0
    7.0860    0.7643    0.0000 C   0  0
    7.5744    1.4362    0.0000 C   0  0
    7.0862    2.1082    0.0000 S   0  0
    5.5756   -0.2154    0.0000 N   0  0
    4.1473    2.2624    0.0000 C   0  0
    8.3994    1.4362    0.0000 S   0  0
    8.8119    0.7218    0.0000 N   0  0
    9.1068    1.8562    0.0000 O   0  0
    7.9793    2.1541    0.0000 O   0  0
    5.1561    2.9836    0.0000 O   0  0
    5.9810    2.9836    0.0000 O   0  0
    6.2892   -0.6293    0.0000 C   0  0
    6.2877   -1.4543    0.0000 C   0  0
    4.8604   -0.6265    0.0000 C   0  0
    4.8588   -1.4515    0.0000 C   0  0
    4.1467   -0.2127    0.0000 O   0  0
    4.1435   -1.8626    0.0000 C   0  0
    4.1420   -2.6875    0.0000 C   0  0
    3.4268   -3.0987    0.0000 C   0  0
    3.4252   -3.9237    0.0000 C   0  0
    2.7100   -4.3348    0.0000 O   0  0
    2.7084   -5.1598    0.0000 N   0  3
    3.4240   -5.5790    0.0000 O   0  0
    1.9951   -5.5762    0.0000 O   0  5
  2  3  1  0
 12 15  2  0
  3  6  1  0
  4 16  2  0
  6  7  1  0
  4 17  2  0
  7  8  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 10 20  1  0
  5  4  1  0
 20 21  1  0
  3 10  1  1
 20 22  2  0
  5  6  2  0
 21 23  1  0
  1 11  1  6
 23 24  1  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  4  1  0
 12 14  2  0
 28 29  2  0
 28 30  1  0
M  CHG  2  28   1  30  -1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
5.53017798402184

$$$$

          11280715302D 1   1.00000     0.00000     0

 45 46  0     0  0            999 V2000
    5.0542   -7.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0250   -6.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5917   -7.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6167   -8.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4917   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4625   -5.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1542   -8.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0625   -2.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -9.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7042   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0625   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4417   -7.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5292   -6.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5542   -7.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5875   -6.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0917   -7.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9917   -7.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8917   -6.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9875   -6.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -8.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0250   -7.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2125   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -8.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5875   -8.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9667   -5.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9500   -6.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6542   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -9.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -9.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7167   -9.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12 13  2  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 41  1  0     0  0
 16 13  1  0     0  0
 17  8  2  0     0  0
 18  8  2  0     0  0
 19 14  1  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30  9  2  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35  8  1  0     0  0
 36 43  1  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 10  1  0     0  0
 40 44  1  0     0  0
 41 45  2  0     0  0
 42 19  1  0     0  0
 43 16  2  0     0  0
 44 42  2  0     0  0
 45 42  1  0     0  0
 36 14  2  0     0  0
 40 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.65757731917779

><pIC50 value against TTDR01224>
5.35654732351381

$$$$

  -ISIS-  03291115432D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.9417   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -3.8875    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.9417   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -3.7667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -3.2750    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.4167   -2.6792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5125   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -2.0750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9000   -3.5875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9000   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -2.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -4.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -3.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -3.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0250   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -5.1792    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  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  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  2  0  0  0  0
 18  2  2  0  0  0  0
 19  6  2  0  0  0  0
 20  6  2  0  0  0  0
 21  9  2  0  0  0  0
 22  6  1  0  0  0  0
 23 15  1  0  0  0  0
 24 15  2  0  0  0  0
 25 10  1  0  0  0  0
 27 14  2  0  0  0  0
 28 11  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
  5  8  2  0  0  0  0
 11 12  1  0  0  0  0
 16 29  1  0  0  0  0
M  CHG  2  23  -1  26   1
M  END

><pIC50 value against TTDS00306>


><pIC50 value against TTDR01224>


$$$$

          11280715052D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.4417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8500    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1375   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6542   -3.8250    0.0000 N   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  1  0     0  0
 17 19  2  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
  5  8  2  0     0  0
 17 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.09691001300806

><pIC50 value against TTDR01224>
8.50863830616573

$$$$

  CDK    6/4/10,11:42

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.1556   -7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -7.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -8.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -7.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -7.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -8.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -6.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -7.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -8.2976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -8.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -7.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -8.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -7.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -8.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -7.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -7.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
  8 12  1  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  1  0  0  0  0 
  4  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  1  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.0087739243075

><pIC50 value against TTDR01224>
5.01772876696043

$$$$

          11280714532D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
   10.6250   -4.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7375   -4.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2500   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5542   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3167   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -4.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0000   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0375   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -2.6000    0.0000 I   0  0  0  0  0  0           0  0  0
    2.7500   -2.5875    0.0000 I   0  0  0  0  0  0           0  0  0
    6.4792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 31  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 32  1  0     0  0
 24 40  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31 24  1  0     0  0
 32  8  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 23  1  0     0  0
 40 39  1  0     0  0
 41 20  1  0     0  0
 42 19  1  0     0  0
 12 14  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
7.05060999335509

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
    4.1542   -1.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -3.1000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0250   -3.0000    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  3  1  0     0  0
  5  8  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15 17  1  0     0  0
  4 16  1  1     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 16 20  1  1     0  0
 21 16  1  0     0  0
  8 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.2839966563652

><pIC50 value against TTDR01224>
6.49485002168009

$$$$

  SciTegic12011113542D

 30 31  0  0  0  0            999 V2000
    4.6875    2.1292    0.0000 O   0  0
    5.1042    1.4125    0.0000 S   0  0
    5.5165    2.1317    0.0000 O   0  0
   -0.6014   -0.2541    0.0000 C   0  0
   -0.6026   -1.0815    0.0000 N   0  0
    0.1122   -1.4944    0.0000 C   0  0
    0.8287   -1.1435    0.0000 N   0  0
    0.8258   -0.2505    0.0000 C   0  0
    0.1104    0.1586    0.0000 N   0  0
   -1.3160    0.1582    0.0000 N   0  0
   -2.0304   -0.2545    0.0000 C   0  0
   -2.7449    0.1579    0.0000 C   0  0
   -3.4593   -0.2548    0.0000 O   0  0
   -2.7451    0.9829    0.0000 O   0  0
   -4.1678    0.1575    0.0000 C   0  0
    0.1120   -2.3194    0.0000 N   0  0
   -0.6025   -2.7317    0.0000 C   0  0
   -0.6028   -3.5567    0.0000 C   0  0
   -1.3173   -3.9690    0.0000 O   0  0
    0.1116   -3.9694    0.0000 O   0  0
   -2.0317   -3.5563    0.0000 C   0  0
    1.5387    0.1647    0.0000 N   0  0
    2.2547   -0.2451    0.0000 C   0  0
    2.9677    0.1701    0.0000 C   0  0
    3.6857   -0.2452    0.0000 C   0  0
    4.3981    0.1693    0.0000 C   0  0
    4.3955    0.9952    0.0000 C   0  0
    3.6744    1.4048    0.0000 C   0  0
    2.9649    0.9879    0.0000 C   0  0
    5.8244    1.0024    0.0000 N   0  0
  4  5  2  0
  6 16  1  0
  8  9  2  0
 16 17  1  0
  9  4  1  0
 17 18  1  0
  3  2  2  0
 18 19  1  0
  4 10  1  0
 18 20  2  0
  5  6  1  0
 19 21  1  0
 10 11  1  0
  8 22  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  6  7  2  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
 12 14  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 29 24  1  0
 27  2  1  0
 13 15  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00306>
6.34390179798717

><pIC50 value against TTDR01224>
6.21681130892474

$$$$

          11280715552D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   -0.4481  -21.8360    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0235  -22.5147    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8153  -22.2805    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8347  -21.4553    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0538  -21.1807    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5469  -21.0391    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2656  -21.4473    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9778  -21.0311    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6929  -21.4413    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9715  -20.2066    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6941  -22.2662    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4083  -22.6765    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1196  -22.2565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1162  -21.4295    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3978  -21.0251    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8388  -22.6638    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6051  -22.9574    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4877  -23.4122    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1955  -21.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1668  -22.2502    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1668  -23.0752    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4503  -23.4856    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8831  -23.4856    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8831  -24.3106    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5954  -23.0752    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3117  -23.4856    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5954  -22.2502    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8831  -21.8357    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3117  -21.8357    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3117  -21.0107    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4496  -24.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2656  -24.7245    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1643  -24.7257    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5981  -24.7251    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5981  -25.5501    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3131  -24.3106    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0264  -23.0746    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7418  -23.4844    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0257  -22.2496    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5968  -20.6003    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5968  -19.7753    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8817  -21.0107    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
  2  3  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 20  1  1  1     0  0
 20 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  1     0  0
 23 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  1     0  0
 29 30  1  0     0  0
 20 28  1  0     0  0
 14 15  2  0     0  0
 22 31  1  0     0  0
 15  9  1  0     0  0
 31 32  2  0     0  0
  1  2  1  0     0  0
 31 33  1  0     0  0
 13 16  1  0     0  0
 24 34  1  0     0  0
  7  8  1  0     0  0
 34 35  2  0     0  0
 16 17  1  0     0  0
 34 36  1  0     0  0
  3  4  1  0     0  0
 26 37  1  0     0  0
 16 18  2  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 37 39  2  0     0  0
 16 19  2  0     0  0
 30 40  1  0     0  0
  4  5  2  0     0  0
 40 41  2  0     0  0
  8 10  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.16749108729376

><pIC50 value against TTDR01224>
5.44369749923271

$$$$

          11280714582D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    2.9167   -1.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0917   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -2.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0042   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -5.0500    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 12  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  1  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
  9 18  1  6     0  0
 19 10  2  0     0  0
 20 21  1  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 12 25  1  1     0  0
 26 24  1  0     0  0
 27 24  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
  8 20  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.35654732351381

><pIC50 value against TTDR01224>
7.44369749923271

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    2.3667    1.0833    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0792   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2375   -2.2125    0.0000 N   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
    3.0792   -0.1542    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
    5.2042   -6.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6792   -3.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -7.6000    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 25  1  0     0  0
 19 24  1  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 17 21  1  0     0  0
  5  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.66554624884907

><pIC50 value against TTDR01224>
6.25336580106242

$$$$

          11280715292D 1   1.00000     0.00000     0

 43 43  0     0  0            999 V2000
    5.6250   -9.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9542   -9.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917  -10.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5625   -8.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0250  -10.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8292   -7.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -6.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9542   -4.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4667   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542  -11.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -6.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -8.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1792   -8.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0292   -9.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3042   -9.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5542   -9.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3917  -10.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9625   -8.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1292   -8.1875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917  -10.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3042  -10.4000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8542   -6.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250  -10.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3667  -11.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2000   -7.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4250   -7.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0167  -12.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5167  -11.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417  -11.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9167   -4.8667    0.0000 Cl  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  5  1  0     0  0
  8 10  1  0     0  0
  9 11  1  0     0  0
 10 14  2  0     0  0
 11 17  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19  9  2  0     0  0
 20  9  2  0     0  0
 21  8  2  0     0  0
 22  8  2  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25  1  1  0     0  0
 26  1  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  5  1  0     0  0
 30  5  1  0     0  0
 31  4  1  0     0  0
 32  4  1  0     0  0
 33  8  1  0     0  0
 34  9  1  0     0  0
 35 12  2  0     0  0
 36  6  1  0     0  0
 37  6  1  0     0  0
 38  7  1  0     0  0
 39  7  1  0     0  0
 40 13  1  0     0  0
 41 13  1  0     0  0
 42 13  1  0     0  0
 43 17  1  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.45593195564972

><pIC50 value against TTDR01224>
6.09151498112135

$$$$

          11280715172D 1   1.00000     0.00000     0

 44 46  0     0  0            999 V2000
    9.3750   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.7875    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1792   -6.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7042   -7.0750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6292   -5.9625    0.0000 N   0  3  0  0  0  0           0  0  0
    8.0292   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -6.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -9.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2917   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -7.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3875   -5.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5792   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542   -7.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750  -10.2375    0.0000 O   0  5  0  0  0  0           0  0  0
    5.4542   -9.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -8.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -9.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -6.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9792   -7.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5250   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -8.0292    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  1  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 17  2  0     0  0
 14 15  1  0     0  0
 15 27  1  0     0  0
 16  2  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21  3  2  0     0  0
 22  3  2  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  9  2  0     0  0
 27 33  1  0     0  0
 28  3  1  0     0  0
 29 15  2  0     0  0
 30 13  1  0     0  0
 31 16  2  0     0  0
 32 16  1  0     0  0
 33 35  2  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 12  1  0     0  0
 37 11  1  0     0  0
 38 30  1  0     0  0
 39 30  2  0     0  0
 40 36  1  0     0  0
 41 37  1  0     0  0
 42 39  1  0     0  0
 43 38  2  0     0  0
 44 43  1  0     0  0
 10  6  2  0     0  0
 34 33  1  0     0  0
 18 13  1  0     0  0
 42 44  2  0     0  0
M  CHG  2   5   1  23  -1
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   11.5292   -1.3667    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2875   -1.9792    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7708   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8417   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8000   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9500   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -3.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7000   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0042   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8125   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5042   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 16  1  0     0  0
 10 23  1  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16 32  1  0     0  0
 17 43  1  0     0  0
 18 24  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 17  1  0     0  0
 24  9  1  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27  4  2  0     0  0
 28 40  2  0     0  0
 29 38  1  0     0  0
 30  4  1  0     0  0
 31 15  1  0     0  0
 32 33  1  0     0  0
 33 39  1  0     0  0
 34 31  1  0     0  0
 35 11  1  0     0  0
 36 12  1  0     0  0
 37 27  1  0     0  0
 38 34  2  0     0  0
 39 30  2  0     0  0
 40 34  1  0     0  0
 41 46  1  0     0  0
 42 47  1  0     0  0
 43 45  1  0     0  0
 44 18  1  0     0  0
 45 42  1  0     0  0
 46 44  1  0     0  0
 47 48  1  0     0  0
 48 41  1  0     0  0
 33 37  2  0     0  0
 29  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

  SciTegic12131016252D

 21 22  0  0  0  0            999 V2000
    6.2668  -13.9393    0.0000 C   0  0
    5.5511  -13.5287    0.0000 C   0  0
    4.8368  -13.9439    0.0000 C   0  0
    4.8375  -14.7703    0.0000 N   0  0
    5.5586  -15.1798    0.0000 C   0  0
    6.2700  -14.7663    0.0000 C   0  0
    6.9816  -12.6980    0.0000 C   0  0
    6.9816  -13.5234    0.0000 N   0  0
    7.6905  -13.9341    0.0000 C   0  0
    8.4035  -13.5234    0.0000 C   0  0
    8.4035  -12.6980    0.0000 C   0  0
    7.6905  -12.2831    0.0000 C   0  0
    9.1201  -12.2894    0.0000 O   0  0
    9.1183  -13.9393    0.0000 S   0  0
    9.8345  -13.5255    0.0000 N   0  0
    8.7032  -14.6518    0.0000 O   0  0
    9.5286  -14.6518    0.0000 O   0  0
    6.9874  -15.1737    0.0000 S   0  0
    7.6968  -14.7598    0.0000 N   0  0
    6.5667  -15.8839    0.0000 O   0  0
    7.3923  -15.8839    0.0000 O   0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  6  1  1  0
 11 13  2  0
  7  8  1  0
 10 14  1  0
  1  2  2  0
 14 15  1  0
  3  4  2  0
 14 16  2  0
 14 17  2  0
  8  1  1  0
  4  5  1  0
  6 18  1  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 18 20  2  0
  7 12  2  0
 18 21  2  0
M  END

><pIC50 value against TTDS00306>
7.29670862188134

><pIC50 value against TTDR01224>
5.14691047014813

$$$$

  SciTegic01161211232D

 37 39  0  0  0  0            999 V2000
    6.2527  -14.9666    0.0000 C   0  0
    6.2516  -15.7940    0.0000 C   0  0
    6.9664  -16.2069    0.0000 C   0  0
    6.9646  -14.5539    0.0000 C   0  0
    7.6800  -14.9630    0.0000 C   0  0
    7.6802  -15.7940    0.0000 C   0  0
    8.4707  -16.0506    0.0000 N   0  0
    8.9590  -15.3781    0.0000 C   0  0
    8.4698  -14.7067    0.0000 C   0  0
    8.8801  -13.9927    0.0000 C   0  0
    9.7062  -13.9920    0.0000 C   0  0
   10.1169  -13.2774    0.0000 C   0  0
    9.7027  -12.5630    0.0000 C   0  0
    8.8734  -12.5676    0.0000 C   0  0
    8.4664  -13.2828    0.0000 C   0  0
    9.7840  -15.3774    0.0000 C   0  0
   10.1971  -16.0916    0.0000 N   0  0
   10.1959  -14.6626    0.0000 O   0  0
   11.0221  -16.0909    0.0000 N   0  3
    5.5382  -14.5543    0.0000 S   0  0
    4.8238  -14.9670    0.0000 N   0  0
    4.9500  -13.9667    0.0000 O   0  0
    6.1208  -13.9667    0.0000 O   0  0
   11.4305  -16.8051    0.0000 C   0  0
   12.2548  -16.8047    0.0000 C   0  0
   12.6675  -16.0894    0.0000 C   0  0
   12.2500  -15.3729    0.0000 C   0  0
   11.4271  -15.3767    0.0000 C   0  0
   11.0167  -17.5188    0.0000 C   0  0
   11.0102  -14.6648    0.0000 C   0  0
   13.4925  -16.0876    0.0000 C   0  0
    7.6414  -13.2870    0.0000 C   0  0
   12.8767  -12.9704    0.0000 Cl  0  0
   12.2912  -12.3850    0.0000 O   0  0
   13.4579  -12.3850    0.0000 O   0  0
   12.2912  -13.5517    0.0000 O   0  0
   13.4579  -13.5517    0.0000 O   0  5
  9 10  1  0
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 15 32  1  0
 33 35  2  0
 33 34  2  0
 33 36  2  0
 33 37  1  0
M  CHG  2  19   1  37  -1
M  END

><pIC50 value against TTDS00306>
8.16749108729376

><pIC50 value against TTDR01224>
9.0087739243075

$$$$

  SciTegic01161211262D

 57 59  0  0  0  0            999 V2000
   26.7402   -4.4500    0.0000 C   0  0
   26.7391   -5.2773    0.0000 C   0  0
   27.4539   -5.6902    0.0000 C   0  0
   28.1703   -5.2769    0.0000 C   0  0
   28.1675   -4.4463    0.0000 C   0  0
   27.4521   -4.0372    0.0000 C   0  0
   26.0257   -4.0376    0.0000 C   0  0
   25.3113   -4.4503    0.0000 N   0  0
   28.8854   -5.6882    0.0000 S   0  0
   29.5993   -5.2746    0.0000 N   0  0
   28.4667   -6.4000    0.0000 O   0  0
   29.2917   -6.4000    0.0000 O   0  0
   24.5967   -4.0380    0.0000 S   0  0
   23.8824   -4.4506    0.0000 C   0  0  2  0  0  0
   23.1664   -4.0312    0.0000 O   0  0
   22.4541   -4.4403    0.0000 C   0  0  1  0  0  0
   22.4501   -5.2657    0.0000 C   0  0  2  0  0  0
   23.1645   -5.6802    0.0000 C   0  0  1  0  0  0
   23.8829   -5.2694    0.0000 C   0  0  1  0  0  0
   24.5967   -5.6831    0.0000 O   0  0
   21.7341   -5.6756    0.0000 O   0  0
   23.1619   -6.5052    0.0000 O   0  0
   21.7411   -4.0253    0.0000 C   0  0
   22.4461   -6.9154    0.0000 C   0  0
   22.4435   -7.7404    0.0000 C   0  0
   21.7329   -6.5007    0.0000 O   0  0
   24.5953   -6.5081    0.0000 C   0  0
   25.3090   -6.9218    0.0000 C   0  0
   23.8801   -6.9194    0.0000 O   0  0
   21.7440   -3.2003    0.0000 O   0  0
   22.4600   -2.7903    0.0000 C   0  0
   22.4629   -1.9653    0.0000 C   0  0
   23.1730   -3.2054    0.0000 O   0  0
   21.0195   -5.2637    0.0000 C   0  0  2  0  0  0
   21.0264   -4.4339    0.0000 O   0  0
   20.3168   -4.0202    0.0000 C   0  0  1  0  0  0
   19.5992   -4.4279    0.0000 C   0  0  1  0  0  0
   19.5957   -5.2539    0.0000 C   0  0  1  0  0  0
   20.3099   -5.6721    0.0000 C   0  0  1  0  0  0
   20.3067   -6.4971    0.0000 O   0  0
   18.8870   -4.0114    0.0000 O   0  0
   18.8791   -5.6626    0.0000 O   0  0
   20.3214   -3.1953    0.0000 C   0  0
   18.8917   -3.1864    0.0000 C   0  0
   18.1795   -2.7699    0.0000 C   0  0
   19.6084   -2.7779    0.0000 O   0  0
   18.1668   -5.2464    0.0000 C   0  0
   17.4502   -5.6552    0.0000 C   0  0
   18.1711   -4.4214    0.0000 O   0  0
   19.5907   -6.9069    0.0000 C   0  0
   19.5876   -7.7319    0.0000 C   0  0
   18.8778   -6.4917    0.0000 O   0  0
   21.0400   -2.7809    0.0000 O   0  0
   21.0107   -1.9564    0.0000 C   0  0
   20.2821   -1.5695    0.0000 C   0  0
   21.7101   -1.5188    0.0000 O   0  0
   21.7292   -4.8458    0.0000 H   0  0
 27 28  1  0
 14 13  1  1
 27 29  2  0
 14 15  1  0
 23 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 31 33  2  0
 34 21  1  0
 34 35  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  6
  4  5  1  0
 37 41  1  1
 19 20  1  6
 38 42  1  1
  9 10  1  0
 36 43  1  1
 17 21  1  6
 41 44  1  0
  2  3  1  0
 44 45  1  0
 18 22  1  1
 44 46  2  0
  9 11  2  0
 42 47  1  0
 16 23  1  1
 47 48  1  0
  5  6  2  0
 47 49  2  0
 22 24  1  0
 40 50  1  0
  9 12  2  0
 50 51  1  0
 24 25  1  0
 50 52  2  0
  6  1  1  0
 43 53  1  0
 24 26  2  0
 53 54  1  0
  8 13  1  0
 54 55  1  0
 20 27  1  0
 54 56  2  0
  1  2  2  0
 34 57  1  6
M  END

><pIC50 value against TTDS00306>
7.80966830182971

><pIC50 value against TTDR01224>
5.16557929631847

$$$$

          11280715162D 1   1.00000     0.00000     0

 43 45  0     0  0            999 V2000
    6.1917  -16.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4625  -15.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5042  -15.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1417  -13.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7417  -15.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625  -16.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -16.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375  -16.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750  -15.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875  -15.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667  -16.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375  -15.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -16.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917  -17.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917  -15.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2667  -15.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417  -14.6750    0.0000 O   0  5  0  0  0  0           0  0  0
    8.7792  -14.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2167  -15.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -12.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917  -16.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8500  -16.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042  -14.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000  -15.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833  -16.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542  -17.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625  -15.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375  -15.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292  -17.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -16.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -14.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042  -16.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917  -17.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625  -17.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833  -17.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083  -16.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958  -18.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083  -17.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  8  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 17  2  0     0  0
  9 14  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 25  1  0     0  0
 18  4  1  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23  4  2  0     0  0
 24 31  1  0     0  0
 25  7  1  0     0  0
 26  3  1  0     0  0
 27 11  2  0     0  0
 28  9  1  0     0  0
 29 12  1  0     0  0
 30 12  2  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 29  2  0     0  0
 34  6  1  0     0  0
 35  5  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 25  2  0     0  0
 39 28  1  0     0  0
 40 28  2  0     0  0
 41 40  1  0     0  0
 42 39  2  0     0  0
 43 42  1  0     0  0
 32 31  2  0     0  0
 36  8  1  0     0  0
 13  9  2  0     0  0
 41 43  2  0     0  0
M  CHG  2   2   1  18  -1
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.42021640338319

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.2292   -2.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    1.2208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9375   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    2.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2167   -4.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2083   -4.9667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6333   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3417   -1.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7 20  2  0     0  0
  8  6  2  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  1  0     0  0
 19 10  2  0     0  0
 20 19  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 13  1  0     0  0
 12  7  1  0     0  0
  9 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.21467016498923

><pIC50 value against TTDR01224>
6.03151705144607

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.3625   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7417   -3.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1667   -3.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3125   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.8833    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 24  1  0     0  0
 23 26  1  0     0  0
 24 21  2  0     0  0
 25 19  1  0     0  0
 26 25  1  0     0  0
  8  2  1  0     0  0
 13 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.2839966563652

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

          03140815512D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   22.0154  -20.9585    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7988  -21.7544    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4887  -22.2064    0.0000 S   0  0  0  0  0  0           0  0  0
   23.1318  -21.6899    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8393  -20.9187    0.0000 N   0  0  0  0  0  0           0  0  0
   21.0274  -22.0469    0.0000 N   0  0  0  0  0  0           0  0  0
   23.8417  -22.1000    0.0000 S   0  0  0  0  0  0           0  0  0
   20.3083  -21.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3070  -20.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   19.5945  -22.0470    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8794  -21.6357    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1656  -22.0493    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4505  -21.6380    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4482  -20.8124    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7339  -20.4011    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0191  -20.8148    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0231  -21.6441    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7380  -22.0516    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1669  -22.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3034  -20.4044    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 12 19  1  0     0  0
  4  5  1  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.43415218132648

><pIC50 value against TTDR01224>
5.36451625318509

$$$$

          03140815512D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   22.5696  -17.3085    0.0000 N   0  0  0  0  0  0           0  0  0
   22.3529  -18.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0429  -18.5564    0.0000 S   0  0  0  0  0  0           0  0  0
   23.6860  -18.0399    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3934  -17.2687    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5815  -18.3969    0.0000 N   0  0  0  0  0  0           0  0  0
   24.3958  -18.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   20.8625  -17.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8612  -17.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1487  -18.3970    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4336  -17.9857    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7198  -18.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0046  -17.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0024  -17.1624    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2881  -16.7511    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5733  -17.1648    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5773  -17.9941    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2921  -18.4016    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8542  -16.7561    0.0000 N   0  3  0  0  0  0           0  0  0
   15.1409  -17.1707    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8518  -15.9311    0.0000 O   0  5  0  0  0  0           0  0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  2  0     0  0
 11 12  2  0     0  0
  2  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  2  0     0  0
 14 15  1  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  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
 19 20  2  0     0  0
 19 21  1  0     0  0
 16 19  1  0     0  0
M  CHG  2  19   1  21  -1
M  END

><pIC50 value against TTDS00306>
5.6675615400844

><pIC50 value against TTDR01224>
5.14813039927023

$$$$

          08180812472D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.1667   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8787   -8.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5907   -7.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5907   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8787   -6.4458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9958   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -7.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4500   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8787   -8.9208    0.0000 O   0  4  0  0  0  0           0  0  0
    3.8787   -5.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5932   -5.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5932   -4.3833    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3076   -5.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0221   -5.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7355   -5.6249    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4495   -5.2131    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4499   -4.3872    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7304   -3.9748    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0194   -4.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1638   -3.9737    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8750   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5802   -4.6860    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7469   -3.2618    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3034   -3.9791    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 13 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  3  4  1  0     0  0
 19 22  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 22 24  2  0     0  0
  6 12  1  0     0  0
 22 25  2  0     0  0
  5  6  1  0     0  0
 21 26  1  0     0  0
M  RAD  1  11   2
M  END

><pIC50 value against TTDS00306>
7.43179827593301

><pIC50 value against TTDR01224>
6.63264407897398

$$$$

          11280714582D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    2.4417    1.1000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.2000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4417    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167    1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667    1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -0.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 19  1  0     0  0
 11 21  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  4  2  0     0  0
  5 15  1  1     0  0
 16 11  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21  7  1  0     0  0
 22 11  1  0     0  0
 23 15  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 20 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -0.9887   -8.9127    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2054   -9.7085    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5155  -10.1606    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1277   -9.6441    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1649   -8.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2834   -8.1837    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1082   -8.2316    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5601   -7.5423    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1885   -6.8048    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3604   -6.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0878   -7.4508    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6397   -6.1141    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0458   -5.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3445   -6.5429    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9349   -5.6853    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9768  -10.0011    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6127   -9.4759    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3815   -9.7653    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5181  -10.5793    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.8795  -11.1032    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.1044  -10.8132    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0185   -9.2412    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8831   -8.4273    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5202   -7.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3848   -7.0894    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2927   -8.1928    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2906  -10.8689    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9276  -10.3448    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7001  -10.6344    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7922   -9.5309    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0147  -11.9171    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7870  -12.2070    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9222  -13.0209    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4243  -11.6831    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4651  -11.3347    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5971  -12.1490    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9579  -12.6705    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3684  -12.4419    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 18 22  1  1     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 24 26  2  0     0  0
 19 27  1  1     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  6  7  2  0     0  0
 28 29  1  0     0  0
 12 14  2  0     0  0
 28 30  2  0     0  0
  2  3  1  0     0  0
 20 31  1  1     0  0
 12 15  2  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 16  2  1  1     0  0
 32 34  2  0     0  0
 16 17  1  0     0  0
 21 35  1  6     0  0
  3  4  2  0     0  0
 35 36  1  0     0  0
  8  9  2  0     0  0
 36 37  1  0     0  0
  4  5  1  0     0  0
 36 38  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.06048074738138

><pIC50 value against TTDR01224>
5.36653154442041

$$$$

          11280715362D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.4500   -3.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0417   -5.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -6.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4917   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8292   -6.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2792   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -8.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 12  2  0     0  0
  7 22  1  0     0  0
  8 14  1  0     0  0
  9 10  1  0     0  0
 10 13  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  8  1  0     0  0
 16  6  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  2  2  0     0  0
 20  2  2  0     0  0
 21 12  1  0     0  0
 22 15  1  0     0  0
 23  1  1  0     0  0
 24  2  1  0     0  0
 25 10  2  0     0  0
 26 28  1  0     0  0
 27 11  1  0     0  0
 28 21  2  0     0  0
 29 26  1  0     0  0
  3  8  2  0     0  0
  9  6  1  0     0  0
 26 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

          11280715462D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.7042   -3.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8542   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -9.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -9.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -8.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4167   -8.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -10.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2875   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  6  2  0     0  0
  5  2  2  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13 20  1  0     0  0
 14  5  1  0     0  0
 15 25  1  0     0  0
 16 11  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 22  2  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 24 23  1  0     0  0
  3  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    4.7792   -8.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0667   -7.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -7.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7792   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250  -10.7250    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  3  2  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15 18  2  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18 19  1  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  5  7  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.70333480973847

$$$$

  SciTegic01161211242D

 38 40  0  0  0  0            999 V2000
    6.8444  -21.5583    0.0000 C   0  0
    6.8432  -22.3857    0.0000 C   0  0
    7.5581  -22.7985    0.0000 C   0  0
    7.5563  -21.1455    0.0000 C   0  0
    8.2716  -21.5547    0.0000 C   0  0
    8.2719  -22.3857    0.0000 C   0  0
    9.0624  -22.6423    0.0000 N   0  0
    9.5507  -21.9698    0.0000 C   0  0
    9.0615  -21.2984    0.0000 C   0  0
    9.4718  -20.5843    0.0000 C   0  0
   10.2979  -20.5837    0.0000 C   0  0
   10.7086  -19.8691    0.0000 C   0  0
   10.2943  -19.1546    0.0000 C   0  0
    9.4651  -19.1593    0.0000 C   0  0
    9.0581  -19.8744    0.0000 C   0  0
   10.3757  -21.9691    0.0000 C   0  0
   10.7888  -22.6832    0.0000 N   0  0
   10.7876  -21.2543    0.0000 O   0  0
   11.6138  -22.6826    0.0000 N   0  3
    6.1298  -21.1460    0.0000 S   0  0
    5.4155  -21.5586    0.0000 N   0  0
    5.5417  -20.5583    0.0000 O   0  0
    6.7125  -20.5583    0.0000 O   0  0
   12.0222  -23.3967    0.0000 C   0  0
   12.8464  -23.3964    0.0000 C   0  0
   13.2592  -22.6810    0.0000 C   0  0
   12.8416  -21.9645    0.0000 C   0  0
   12.0188  -21.9684    0.0000 C   0  0
   11.6084  -24.1104    0.0000 C   0  0
   11.6019  -21.2565    0.0000 C   0  0
   14.0842  -22.6793    0.0000 C   0  0
    9.0484  -18.4472    0.0000 O   0  0
    8.2234  -18.4521    0.0000 C   0  0
   13.4392  -18.9704    0.0000 Cl  0  0
   12.8537  -18.3850    0.0000 O   0  0
   14.0204  -18.3850    0.0000 O   0  0
   12.8537  -19.5517    0.0000 O   0  0
   14.0204  -19.5517    0.0000 O   0  5
  5  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  2  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  1 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
 19 24  2  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 28 19  1  0
 13 14  1  0
 24 29  1  0
  1  2  2  0
 28 30  1  0
 14 15  2  0
 26 31  1  0
 15 10  1  0
 14 32  1  0
  9 10  1  0
 32 33  1  0
 34 36  2  0
 34 35  2  0
 34 37  2  0
 34 38  1  0
M  CHG  2  19   1  38  -1
M  END

><pIC50 value against TTDS00306>
8.74472749489669

><pIC50 value against TTDR01224>
9.03621217265444

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.4792   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -4.2250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0917   -1.9333    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0042   -3.7708    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3625   -4.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7458   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4333   -4.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375   -4.0500    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
    0.5250   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1833   -4.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1833   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8292   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8958   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375   -4.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0875   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -2.6458    0.0000 Cl  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  4  1  0     0  0
  6 11  2  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13 22  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  3  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 21  1  0     0  0
 23 13  1  0     0  0
  5  9  2  0     0  0
  6 13  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280714582D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
    2.7917    1.9708    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5125   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7917   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    2.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -0.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9500   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  5  2  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
  4 17  1  1     0  0
 18  5  1  0     0  0
 19 17  1  0     0  0
 20 17  1  0     0  0
 16  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.13076828026902

><pIC50 value against TTDR01224>
6.3767507096021

$$$$

          11280714542D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    7.8625   -2.1750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3500   -4.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -2.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2667   -3.6000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5542   -3.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0292   -3.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7917   -3.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1125   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -4.4875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7917   -4.4875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5750   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -4.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3250   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6250   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4958   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -0.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5542   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -4.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.0500    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5417   -4.0500    0.0000 H   0  0  0  0  0  0           0  0  0
    0.2542   -5.3625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5 15  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8 20  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 16  2  0     0  0
 15 33  1  1     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22  6  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25  2  2  0     0  0
 26  2  2  0     0  0
 27  1  2  0     0  0
 28  1  2  0     0  0
 29  2  1  0     0  0
 30  1  1  0     0  0
 31 12  1  0     0  0
 32 24  2  0     0  0
 33 34  1  0     0  0
 34 37  1  0     0  0
 35 14  1  0     0  0
 13 36  1  1     0  0
 37 24  1  0     0  0
  5 38  1  1     0  0
 39 22  1  0     0  0
 40 39  1  0     0  0
  6 41  1  1     0  0
 40 42  1  6     0  0
 33 43  1  6     0  0
  8 44  1  6     0  0
  7 45  1  6     0  0
 12 46  1  1     0  0
 14  4  1  0     0  0
 21  7  1  0     0  0
  8  9  1  0     0  0
 19 12  1  0     0  0
 31 40  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.14874165128093

$$$$

          11280715362D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6750   -3.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4792   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -5.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2958   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8750   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -8.6917    0.0000 Cl  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  1  0     0  0
  6  4  1  0     0  0
  7 11  2  0     0  0
  8 17  1  0     0  0
  9 10  1  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20 10  2  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23  6  1  0     0  0
 24 21  1  0     0  0
  5  6  1  0     0  0
  9  7  1  0     0  0
 21 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.53760200210104

$$$$

  SciTegic10191216032D

 24 24  0  0  0  0            999 V2000
    7.0736   -8.4083    0.0000 C   0  0
    7.0724   -9.2357    0.0000 C   0  0
    7.7872   -9.6485    0.0000 C   0  0
    8.5037   -9.2352    0.0000 C   0  0
    8.5008   -8.4047    0.0000 C   0  0
    7.7854   -7.9955    0.0000 C   0  0
    9.2137   -7.9895    0.0000 O   0  0
    9.9297   -8.3993    0.0000 C   0  0
    6.3576   -9.6476    0.0000 S   0  0
    5.6375  -10.0542    0.0000 O   0  0
    6.7664  -10.3642    0.0000 N   0  0
    5.9506   -8.9300    0.0000 O   0  0
    7.5914  -10.3685    0.0000 O   0  0
    6.3502  -11.0765    0.0000 C   0  0
    5.5252  -11.0722    0.0000 C   0  0
    5.1090  -11.7845    0.0000 N   0  0
    5.1164  -10.3556    0.0000 O   0  0
    4.2840  -11.7802    0.0000 O   0  0
    6.7589  -11.7931    0.0000 C   0  0
    6.3427  -12.5054    0.0000 C   0  0
    8.0002  -11.0851    0.0000 C   0  0
    8.8251  -11.0894    0.0000 C   0  0
    7.5839  -11.7974    0.0000 C   0  0
    7.4708  -12.2042    0.0000 C   0  0
  9 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 14 11  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  1  0
  2  9  1  0
 14 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 13 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 21 23  1  0
  5  6  2  0
 19 24  1  0
M  END

><pIC50 value against TTDS00306>
7.0268721464003

><pIC50 value against TTDR01224>
5.04575749056067

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    2.3667   -4.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7542   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3125   -5.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9625   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8417   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -5.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2750   -6.1542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6667   -3.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2750   -4.5625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3167   -4.0167    0.0000 F   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  9  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  8  1  0     0  0
 10  3  2  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  5  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 10  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.36653154442041

><pIC50 value against TTDR01224>
5.25963731050576

$$$$

          11280715312D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    6.2667   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3167   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2667    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  4  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 21  1  0     0  0
 20 10  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.01322826573375

$$$$

          11280714582D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
    3.8125   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5250   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3875   -2.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3875   -3.7167    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  2  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
  6 20  1  1     0  0
  7 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.30980391997149

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

          11280714532D 1   1.00000     0.00000     0

 46 49  0     0  0            999 V2000
   11.0542   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -7.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6417   -7.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6542   -6.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3250   -6.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -6.5167    0.0000 S   0  0  0  0  0  0           0  0  0
   10.4750   -6.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   10.3667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -7.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -6.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8042   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6167   -7.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8125   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8750   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -6.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -6.5042    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 16  2  0     0  0
 11 36  2  0     0  0
 12  6  1  0     0  0
 13 30  1  0     0  0
 14 34  1  0     0  0
 15  9  2  0     0  0
 16 28  1  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  4  2  0     0  0
 20  3  2  0     0  0
 21 39  1  0     0  0
 22 40  1  0     0  0
 23  4  1  0     0  0
 24  3  1  0     0  0
 25 44  1  0     0  0
 26 33  1  0     0  0
 27 15  1  0     0  0
 28 29  1  0     0  0
 29 14  1  0     0  0
 30 27  1  0     0  0
 31 14  2  0     0  0
 32 13  2  0     0  0
 33 13  1  0     0  0
 34 25  1  0     0  0
 35 12  2  0     0  0
 36 41  1  0     0  0
 37 21  2  0     0  0
 38 22  2  0     0  0
 39 25  1  0     0  0
 40 26  1  0     0  0
 41 28  2  0     0  0
 42 35  1  0     0  0
 43 26  1  0     0  0
 44 43  1  0     0  0
 45 22  1  0     0  0
 46 21  1  0     0  0
 12  9  1  0     0  0
 42 27  2  0     0  0
 10 11  1  0     0  0
  2  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

  SciTegic02211115552D

 42 46  0  0  0  0            999 V2000
    4.0777  -17.1958    0.0000 C   0  0
    4.0766  -18.0232    0.0000 C   0  0
    4.7914  -18.4360    0.0000 C   0  0
    4.7896  -16.7830    0.0000 C   0  0
    4.7829  -15.9538    0.0000 N   0  0
    5.4490  -15.4669    0.0000 N   0  0
    5.1916  -14.6830    0.0000 C   0  0
    4.3667  -14.6855    0.0000 C   0  0
    4.1140  -15.4709    0.0000 C   0  0
    3.3342  -15.7285    0.0000 C   0  0
    2.7195  -15.1765    0.0000 C   0  0
    1.9363  -15.4333    0.0000 C   0  0
    1.7665  -16.2415    0.0000 C   0  0
    2.3862  -16.7926    0.0000 C   0  0
    3.1671  -16.5329    0.0000 C   0  0
    3.8798  -14.0195    0.0000 C   0  0
    4.2131  -13.2648    0.0000 O   0  0
    3.0595  -14.1082    0.0000 O   0  0
    2.5726  -13.4422    0.0000 C   0  0
    1.7524  -13.5308    0.0000 C   0  0
    5.6746  -14.0141    0.0000 C   0  0
    6.4953  -14.0979    0.0000 N   0  0
    6.9782  -13.4290    0.0000 C   0  0
    7.8029  -13.4209    0.0000 N   0  0
    8.0555  -12.6355    0.0000 N   0  0
    7.3866  -12.1526    0.0000 C   0  0
    6.7206  -12.6395    0.0000 S   0  0
    5.3367  -13.2615    0.0000 O   0  0
    7.3841  -11.3276    0.0000 S   0  0
    8.0974  -10.9130    0.0000 N   0  0
    6.5833  -11.5375    0.0000 O   0  0
    6.9667  -10.6083    0.0000 O   0  0
    6.2949  -18.2785    0.0000 N   0  0
    6.7827  -17.6068    0.0000 C   0  0
    6.2944  -16.9353    0.0000 C   0  0
    5.5050  -17.1922    0.0000 C   0  0
    5.5052  -18.0223    0.0000 C   0  0
    7.6077  -17.6065    0.0000 C   0  0
    6.5501  -19.0631    0.0000 C   0  0
    5.9983  -19.6764    0.0000 C   0  0
    6.2535  -20.4609    0.0000 C   0  0
    5.1913  -19.5051    0.0000 O   0  0
  9  5  1  0
 19 20  1  0
  4  5  1  0
  7 21  1  0
  4  1  1  0
 21 22  1  0
  8  9  2  0
 22 23  1  0
 26 27  1  0
 10 11  2  0
 24 25  1  0
 11 12  1  0
  2  3  1  0
 23 24  2  0
 25 26  2  0
 27 23  1  0
 12 13  2  0
 21 28  2  0
  6  7  2  0
 26 29  1  0
 13 14  1  0
 29 30  1  0
  3 37  2  0
 29 31  2  0
 14 15  2  0
 29 32  2  0
 36 37  1  0
 15 10  1  0
  9 10  1  0
 34 35  2  0
  1  2  2  0
  8 16  1  0
 36  4  2  0
 33 34  1  0
 35 36  1  0
 37 33  1  0
 16 17  2  0
 34 38  1  0
  5  6  1  0
 33 39  1  0
 16 18  1  0
 39 40  1  0
  7  8  1  0
 40 41  1  0
 18 19  1  0
 40 42  2  0
M  END

><pIC50 value against TTDS00306>
7.09691001300806

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

          11280714582D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    6.6917   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -7.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9375   -7.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9542   -4.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3875   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -8.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -8.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -8.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -8.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5625   -6.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -7.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2500   -8.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.8375    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 10  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 19  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  4  1  0     0  0
 18  9  2  0     0  0
 19 22  2  0     0  0
 20 21  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
  8  5  2  0     0  0
 10 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          11280715542D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
   14.7378   -5.4350    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0219   -5.8494    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0260   -6.6799    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7420   -7.0880    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3062   -5.4391    0.0000 S   0  0  3  0  0  0           0  0  0
   12.5952   -5.0283    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8947   -6.1541    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7143   -4.7221    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4532   -5.8468    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4548   -6.6697    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3137   -7.0962    0.0000 S   0  0  0  0  0  0           0  0  0
   11.1706   -8.3444    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8870   -7.9310    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8841   -7.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1687   -6.6914    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5971   -6.6853    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6021   -8.3424    0.0000 S   0  0  3  0  0  0           0  0  0
   13.3125   -8.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0147   -7.6280    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1930   -9.0588    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4557   -7.9315    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4553   -7.1086    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7396   -6.6983    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.7413   -8.3441    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0268   -7.9317    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7415   -9.1691    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1711   -7.0790    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3124   -8.3443    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5979   -7.9319    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1670   -5.4332    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8821   -5.8445    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1656   -4.6082    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5959   -5.4309    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3110   -5.8422    0.0000 C   0  0  0  0  0  0           0  0  0
 13 17  1  0     0  0
  5  8  2  0     0  0
 17 18  1  0     0  0
  9 10  2  0     0  0
 17 19  2  0     0  0
  3  4  2  0     0  0
 17 20  2  0     0  0
 21 22  2  0     0  0
  4 10  1  0     0  0
  1  2  2  0     0  0
 16 11  1  0     0  0
  3 11  1  0     0  0
 22 23  1  0     0  0
  2  5  1  0     0  0
 21 24  1  0     0  0
 21 12  1  0     0  0
 24 25  1  0     0  0
  9  1  1  0     0  0
 24 26  2  0     0  0
 12 13  2  0     0  0
 10 27  1  0     0  0
  5  6  1  0     0  0
 25 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
  9 30  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
 15 22  1  0     0  0
 30 32  2  0     0  0
  5  7  2  0     0  0
 31 33  1  0     0  0
 14 16  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.25414480482627

><pIC50 value against TTDR01224>
5.10790539730952

$$$$

  CDK    9/16/09,9:54

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.4895  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039  -26.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895  -24.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184  -25.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329  -26.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618  -26.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474  -24.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184  -24.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7763  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4908  -26.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2052  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187  -26.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6327  -25.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6331  -24.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9137  -24.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026  -24.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3471  -24.4152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0583  -23.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633  -25.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9302  -23.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750  -26.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9125  -23.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7434  -24.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934  -24.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300  -23.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244  -22.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028  -22.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854  -22.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1944  -23.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950  -21.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076  -21.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6010  -20.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825  -19.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692  -20.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793  -21.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  2  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.07572071393812

><pIC50 value against TTDR01224>
6.93554201077308

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.3375   -4.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8167   -1.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1625   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5417   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0917   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2375   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -3.1417    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  1  1  0     0  0
  5 18  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11 19  1  0     0  0
 12  2  1  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 21  2  0     0  0
 19 23  2  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 10  1  0     0  0
 26 24  1  0     0  0
 19 22  1  0     0  0
  5 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.1417   -4.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -3.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0250   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5125   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1917   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -5.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2042   -3.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -3.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4417   -6.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5667   -5.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2125   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 11  1  0     0  0
  4 12  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12 29  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 20  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20 10  1  0     0  0
 21  3  1  0     0  0
 22  6  1  0     0  0
 23  5  1  0     0  0
 24  8  1  0     0  0
 25  7  1  0     0  0
 26  9  1  0     0  0
 27 13  1  0     0  0
 28 13  2  0     0  0
 29 30  2  0     0  0
 30 28  1  0     0  0
 31 27  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 20  1  0     0  0
 29 31  1  0     0  0
 32 11  2  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
5.09691001300806

$$$$

  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 TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.43179827593301

$$$$

  SciTegic01161211262D

 38 40  0  0  0  0            999 V2000
   15.4964   -3.4453    0.0000 C   0  0
   15.4952   -4.2726    0.0000 C   0  0
   16.2099   -4.6853    0.0000 C   0  0
   16.9263   -4.2721    0.0000 C   0  0
   16.9234   -3.4417    0.0000 C   0  0
   16.2081   -3.0326    0.0000 C   0  0
   14.7819   -3.0331    0.0000 C   0  0
   14.0676   -3.4456    0.0000 N   0  0
   17.6413   -4.6834    0.0000 S   0  0
   18.3550   -4.2698    0.0000 N   0  0
   17.2225   -5.3950    0.0000 O   0  0
   18.0474   -5.3950    0.0000 O   0  0
   13.3532   -3.0334    0.0000 S   0  0
   12.6389   -3.4460    0.0000 C   0  0  2  0  0  0
   11.9230   -3.0266    0.0000 O   0  0
   11.2109   -3.4357    0.0000 C   0  0  1  0  0  0
   11.2068   -4.2609    0.0000 C   0  0  2  0  0  0
   11.9211   -4.6753    0.0000 C   0  0  1  0  0  0
   12.6395   -4.2646    0.0000 C   0  0  1  0  0  0
   13.3531   -4.6782    0.0000 O   0  0
   10.4910   -4.6708    0.0000 O   0  0
   11.9185   -5.5002    0.0000 O   0  0
   10.4979   -3.0207    0.0000 C   0  0
   10.5009   -2.1958    0.0000 O   0  0
    9.7764   -4.2590    0.0000 C   0  0  1  0  0  0
    9.7834   -3.4293    0.0000 O   0  0
    9.0739   -3.0157    0.0000 C   0  0  1  0  0  0
    8.3563   -3.4232    0.0000 C   0  0  2  0  0  0
    8.3528   -4.2491    0.0000 C   0  0  1  0  0  0
    9.0669   -4.6673    0.0000 C   0  0  1  0  0  0
    9.0638   -5.4922    0.0000 O   0  0
    7.6443   -3.0069    0.0000 O   0  0
    7.6363   -4.6578    0.0000 O   0  0
    9.0785   -2.1908    0.0000 C   0  0
    9.7969   -1.7764    0.0000 O   0  0
   10.4860   -3.8412    0.0000 H   0  0
   13.7605   -2.3164    0.0000 O   0  0
   12.9357   -2.3164    0.0000 O   0  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 25 21  1  0
 25 26  1  0
  6  1  1  0
  8 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  6
  3  4  2  0
 28 32  1  6
  7  8  1  0
 29 33  1  1
 27 34  1  1
  4  9  1  0
 34 35  1  0
 14 19  1  0
 25 36  1  1
 15 16  1  0
 13 37  2  0
 16 17  1  0
 13 38  2  0
M  END

><pIC50 value against TTDS00306>
8.31875876262441

><pIC50 value against TTDR01224>
6.99567862621736

$$$$

  CDK    9/16/09,9:45

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.1228    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    0.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5531   -0.5157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9656    0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2648   -0.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  2  0  0  0  0 
  9 11  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 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.01772876696043

><pIC50 value against TTDR01224>
5.43179827593301

$$$$

          11280715422D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    0.2500    1.6625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2417   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -5.3667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4708   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -7.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4750   -2.8875    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2542    2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14 22  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 20  1  0     0  0
 22 24  1  0     0  0
 23  7  1  0     0  0
 24 21  1  0     0  0
 21 19  2  0     0  0
  7 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.31875876262441

><pIC50 value against TTDR01224>
7.14266750356873

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
   -1.1708    2.5958    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4583   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -1.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6792   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    2.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458    2.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -1.9542    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1708    3.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4000   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.1917    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
  4 13  1  6     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

  CDK    9/16/09,9:58

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.2412    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    1.5073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -1.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -4.2670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.7890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  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 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 14 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 16 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.97469413473523

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

  SciTegic01161211242D

 27 27  0  0  0  0            999 V2000
    6.8074  -25.4465    0.0000 C   0  0  2  0  0  0
    6.0914  -25.0270    0.0000 O   0  0
    5.3791  -25.4362    0.0000 C   0  0  1  0  0  0
    5.3751  -26.2615    0.0000 C   0  0  2  0  0  0
    6.0895  -26.6760    0.0000 C   0  0  1  0  0  0
    6.8079  -26.2652    0.0000 C   0  0  1  0  0  0
    7.5217  -26.6789    0.0000 O   0  0
    4.6591  -26.6715    0.0000 O   0  0
    6.0869  -27.5010    0.0000 O   0  0
    4.6661  -25.0211    0.0000 C   0  0
    4.6690  -24.1961    0.0000 O   0  0
    3.9560  -23.7811    0.0000 C   0  0
    3.9590  -22.9561    0.0000 C   0  0
    3.2401  -24.1911    0.0000 O   0  0
    3.9461  -26.2564    0.0000 C   0  0
    3.2302  -26.6664    0.0000 C   0  0
    3.9490  -25.4315    0.0000 O   0  0
    5.3711  -27.9113    0.0000 C   0  0
    5.3685  -28.7363    0.0000 C   0  0
    4.6579  -27.4965    0.0000 O   0  0
    7.5203  -27.5039    0.0000 C   0  0
    8.2340  -27.9177    0.0000 C   0  0
    6.8051  -27.9152    0.0000 O   0  0
    7.5230  -25.0360    0.0000 S   0  0
    8.2363  -25.4505    0.0000 N   0  0
    7.9292  -24.3167    0.0000 O   0  0
    7.1042  -24.3167    0.0000 O   0  0
  1  2  1  0
 12 14  2  0
  6  7  1  6
  8 15  1  0
 15 16  1  0
  4  8  1  6
 15 17  2  0
  1  6  1  0
  9 18  1  0
  5  9  1  1
 18 19  1  0
  2  3  1  0
 18 20  2  0
  3 10  1  1
  7 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
  4  5  1  0
  1 24  1  1
 11 12  1  0
 24 25  1  0
  5  6  1  0
 24 26  2  0
 12 13  1  0
 24 27  2  0
M  END

><pIC50 value against TTDS00306>
5.34678748622466

><pIC50 value against TTDR01224>
5.34390179798717

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    5.0667   -2.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0542   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -6.4875    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  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  3  1  0     0  0
 15 18  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 17  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.88605664769316

$$$$

  SciTegic11161111432D

 28 28  0  0  0  0            999 V2000
    8.8792    2.6958    0.0000 O   0  0
    8.4708    1.9792    0.0000 S   0  0
    9.2957    1.9839    0.0000 O   0  0
    2.0417   -1.7333    0.0000 N   0  0
    2.7561   -1.3208    0.0000 C   0  0  2  0  0  0
    3.4706   -1.7333    0.0000 C   0  0
    4.1851   -1.3208    0.0000 O   0  0
    3.4706   -2.5583    0.0000 O   0  0
    2.7561   -0.4958    0.0000 C   0  0
    3.4706   -0.0833    0.0000 C   0  0
    3.4706    0.7417    0.0000 C   0  0
    4.1851    1.1542    0.0000 C   0  0
    4.1851    1.9792    0.0000 N   0  0
    4.8995    2.3917    0.0000 C   0  0
    4.8995    3.2167    0.0000 S   0  0
    5.6140    1.9792    0.0000 N   0  0
    6.3285    2.3917    0.0000 C   0  0
    2.7561   -2.9708    0.0000 B   0  0
    2.7561   -3.7958    0.0000 C   0  0
    2.0417   -2.5583    0.0000 C   0  0
    1.3272   -2.9708    0.0000 C   0  0
    2.0417   -4.2083    0.0000 C   0  0
    7.0428    1.9768    0.0000 C   0  0
    7.7568    2.3886    0.0000 C   0  0
    7.7573    3.2145    0.0000 C   0  0
    7.0378    3.6268    0.0000 C   0  0
    6.3267    3.2127    0.0000 C   0  0
    8.4707    1.1508    0.0000 N   0  0
 14 15  2  0
  4  5  1  0
 14 16  1  0
  5  9  1  1
 16 17  1  0
  3  2  2  0
  8 18  1  0
  9 10  1  0
 18 19  1  0
  5  6  1  0
 18 20  1  0
 10 11  1  0
 20 21  1  0
 19 22  1  0
 11 12  1  0
 17 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 17  1  0
 24  2  1  0
  6  8  1  0
  2 28  1  0
M  END

><pIC50 value against TTDS00306>
7.05551732784983

><pIC50 value against TTDR01224>
5.41228903498109

$$$$

          11280714542D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.8917   -2.4875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5125   -5.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3542   -3.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8792   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5917   -3.8000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1167   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -4.6875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5542   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.1750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6958   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8917   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -5.5625    0.0000 H   0  0  0  0  0  0           0  0  0
    2.3542   -4.2417    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8792   -4.2500    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 29  1  0     0  0
 13  8  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 36  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24  9  1  0     0  0
 25  7  2  0     0  0
 26  8  2  0     0  0
 27  2  1  0     0  0
 28 35  1  0     0  0
 29 30  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 11 32  1  1     0  0
 33 28  2  0     0  0
 34 32  1  0     0  0
 35 19  1  0     0  0
 36 34  1  0     0  0
 37 18  1  0     0  0
  1 38  1  1     0  0
  5 39  1  1     0  0
 32 40  1  6     0  0
  9 41  1  1     0  0
  3 42  1  6     0  0
  4 43  1  6     0  0
 20 15  1  0     0  0
  3  6  1  0     0  0
 13  9  1  0     0  0
 28 24  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

          11280715542D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   16.0331  -25.7569    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7495  -25.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7466  -24.5130    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0313  -24.1039    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4596  -24.0978    0.0000 S   0  0  0  0  0  0           0  0  0
   17.4646  -25.7549    0.0000 S   0  0  3  0  0  0           0  0  0
   17.0458  -26.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1963  -26.1360    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8839  -25.0444    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3146  -25.3428    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3125  -24.5249    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6008  -24.1139    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.6009  -25.7565    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8857  -25.3453    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6023  -26.5815    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1719  -25.7590    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4568  -25.3477    0.0000 C   0  0  0  0  0  0           0  0  0
  6  8  1  0     0  0
  3  4  2  0     0  0
  6  9  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 10  1  1  0     0  0
 10 13  1  0     0  0
  2  6  1  0     0  0
 13 14  1  0     0  0
  2  3  1  0     0  0
 13 15  2  0     0  0
  6  7  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.73282827159699

><pIC50 value against TTDR01224>
5.19382002601611

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -3.3458   -0.9000    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.6333   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9125   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1708   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3458   -0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9250   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0583   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.4292    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 17 19  1  0     0  0
  5  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.83564714421556

><pIC50 value against TTDR01224>
6.25103713874384

$$$$

          11280715072D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.3042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0917   -0.2792    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8125   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.7708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1500    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6208   -2.5875    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.7625   -0.0917    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2333   -2.8917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1875    1.4875    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  1  0     0  0
  5  2  2  0     0  0
  6  1  2  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18  4  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23  9  1  0     0  0
  9  2  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.85387196432176

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    3.8125   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6375   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -2.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3875   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -1.6542    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  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15 16  1  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
  9 19  1  1     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
  6 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.38721614328026

><pIC50 value against TTDR01224>
6.61978875828839

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
   14.1727   -6.2418    0.0000 C   0  0
   14.1715   -7.0686    0.0000 C   0  0
   14.8859   -7.4812    0.0000 C   0  0
   15.6019   -7.0681    0.0000 C   0  0
   15.5990   -6.2382    0.0000 C   0  0
   14.8841   -5.8292    0.0000 C   0  0
   14.8816   -5.0047    0.0000 C   0  0
   15.5944   -4.5904    0.0000 O   0  5
   14.1664   -4.5947    0.0000 O   0  0
   14.8778   -8.3029    0.0000 O   0  0
   16.4810   -4.6802    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  CHG  2   8  -1  11   1
M  END

><pIC50 value against TTDS00306>
5.13786862068696

><pIC50 value against TTDR01224>
5.11861534322943

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.5167   -2.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2375   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.7333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7333    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5375   -4.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9167   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6125   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542   -2.5125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.3292    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  2  2  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 19  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  9  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
  8  7  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.06550154875643

$$$$

  SciTegic          2D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5984   -2.7004    0.0000 N   0  0
    3.6384   -0.9011    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2990    0.7500    0.0000 C   0  0
    3.6377   -2.1009    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1862   -2.7091    0.0000 Cl  0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
  -10.4010    1.4661    0.0000 C   0  0
  -12.7396    1.3036    0.0000 C   0  0
  -11.6971    0.7093    0.0000 O   0  0
  -10.4072    2.6661    0.0000 O   0  0
  1  5  2  0
  1 10  1  0
  1  4  1  0
  2  4  1  0
  3  4  2  0
  6  4  2  0
  5  7  1  0
  7  8  2  0
  8 11  1  0
  8  9  1  0
  9 10  2  0
 12 11  1  0
 12 13  2  0
 12 19  1  0
 14 13  1  0
 14 15  1  0
 14 16  2  0
 20 15  1  0
 17 16  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 21 24  2  0
 21 23  1  0
 22 23  1  0
M  END

><pIC50 value against TTDS00306>
7.38721614328026

><pIC50 value against TTDR01224>
5.51215487988856

$$$$

          11280714582D 1   1.00000     0.00000     0

 19 19  0     1  0            999 V2000
    4.1667   -1.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.1000    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1667   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6000   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -2.6625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6000   -2.6875    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  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15 16  1  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 11 19  1  1     0  0
  6 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.3767507096021

><pIC50 value against TTDR01224>
6.75696195131371

$$$$

          11280714532D 1   1.00000     0.00000     0

 50 51  0     0  0            999 V2000
   12.0542   -3.1375    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8083   -3.7417    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2958   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3667   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7542   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3333   -4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -2.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6917   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0042   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.5250    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
   11.0167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8042   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 30  1  0     0  0
 10 21  1  0     0  0
 11 24  1  0     0  0
 12 23  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 44  1  0     0  0
 16 22  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25  4  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  4  2  0     0  0
 29 10  1  0     0  0
 30 40  1  0     0  0
 31 12  1  0     0  0
 32 11  1  0     0  0
 33 37  1  0     0  0
 34 37  2  0     0  0
 35 25  2  0     0  0
 36 28  1  0     0  0
 37 46  1  0     0  0
 38 36  2  0     0  0
 39 29  1  0     0  0
 40 45  1  0     0  0
 41 49  1  0     0  0
 42 48  1  0     0  0
 43 16  1  0     0  0
 44 47  1  0     0  0
 45 38  1  0     0  0
 46 39  1  0     0  0
 47 41  1  0     0  0
 48 43  1  0     0  0
 49 50  1  0     0  0
 50 42  1  0     0  0
 35 38  1  0     0  0
 26  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 46 49  0     0  0            999 V2000
    8.0625    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8417   -0.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8167    1.3458    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8917    0.2000    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0792    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3500    1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625   -4.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417    0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.8208    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000    2.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -4.3042    0.0000 O   0  5  0  0  0  0           0  0  0
    7.4542   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292    1.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  9  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  2  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16 31  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  3  2  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  4  2  0     0  0
 23 11  1  0     0  0
 24 11  2  0     0  0
 25 11  2  0     0  0
 26 11  2  0     0  0
 27  4  1  0     0  0
 28  8  1  0     0  0
 29 15  1  0     0  0
 30 33  1  0     0  0
 31 32  2  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 18  1  0     0  0
 35 18  1  0     0  0
 36 18  1  0     0  0
 37 28  1  0     0  0
 38 28  2  0     0  0
 39 29  2  0     0  0
 40 29  1  0     0  0
 41 38  1  0     0  0
 42 37  2  0     0  0
 43 40  2  0     0  0
 44 39  1  0     0  0
 45 42  1  0     0  0
 46 44  2  0     0  0
  6 12  2  0     0  0
 30 16  2  0     0  0
 15 13  2  0     0  0
 41 45  2  0     0  0
 43 46  1  0     0  0
M  CHG  2   2   1  23  -1
M  END

><pIC50 value against TTDS00306>
8.38615817812393

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

  SciTegic04151115542D

 13 10  0  0  0  0            999 V2000
    0.6876   -2.0278    0.0000 Na  0  3
    6.4917   -2.0590    0.0000 Na  0  3
    3.6156   -1.6695    0.0000 N   0  0
    2.1901   -1.6695    0.0000 S   0  0
    1.7782   -0.9546    0.0000 O   0  0
    2.6020   -2.3802    0.0000 O   0  0
    2.9008   -1.2576    0.0000 O   0  0
    1.4753   -2.0814    0.0000 O   0  5
    5.0411   -1.6695    0.0000 S   0  0
    5.4530   -0.9546    0.0000 O   0  0
    4.6292   -2.3802    0.0000 O   0  0
    4.3304   -1.2576    0.0000 O   0  0
    5.7560   -2.0814    0.0000 O   0  5
  4  5  2  0
  4  6  2  0
  4  7  1  0
  4  8  1  0
  3  7  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  9 13  1  0
  3 12  1  0
M  CHG  4   1   1   2   1   8  -1  13  -1
M  END

><pIC50 value against TTDS00306>
6.11918640771921

><pIC50 value against TTDR01224>
6.50863830616573

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.2071   -0.4044    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9904   -1.2002    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6804   -1.6522    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3235   -1.1357    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0309   -0.3646    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4793    0.3246    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3040    0.2767    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7560    0.9660    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3844    1.7036    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5563    1.7476    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1080    1.0576    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8355    2.3943    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2417    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5403    1.9654    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1307    2.8230    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2190   -1.4928    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5831   -0.9676    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8144   -1.2570    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6778   -2.0710    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3163   -2.5949    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0914   -2.3048    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7307   -2.8263    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5987   -3.6407    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2380   -4.1622    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8274   -3.9336    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1812   -3.4088    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4088   -3.6987    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2737   -4.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7715   -3.1747    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9053   -2.3606    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2682   -1.8364    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5043   -2.1261    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4036   -1.0226    0.0000 O   0  0  0  0  0  0           0  0  0
 16  2  1  6     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  1  1     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 23 25  2  0     0  0
  9 12  1  0     0  0
 20 26  1  6     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  6  7  2  0     0  0
 27 29  1  0     0  0
 12 14  2  0     0  0
 19 30  1  6     0  0
  2  3  1  0     0  0
 30 31  1  0     0  0
 12 15  2  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.08618614761628

><pIC50 value against TTDR01224>
7.97881070093006

$$$$

  SciTegic01161211232D

 25 27  0  0  0  0            999 V2000
   11.5668    0.9869    0.0000 C   0  0
   11.5656    0.1601    0.0000 C   0  0
   12.2800   -0.2526    0.0000 C   0  0
   12.9961    0.1605    0.0000 C   0  0
   12.2782    1.3995    0.0000 C   0  0
   12.9985    0.9918    0.0000 C   0  0
   13.7077    1.4095    0.0000 C   0  0
   13.7029    2.2365    0.0000 C   0  0
   12.9827    2.6441    0.0000 C   0  0
   12.2672    2.2248    0.0000 O   0  0
   14.4247    1.0023    0.0000 O   0  0
   14.4140    2.6538    0.0000 C   0  0
   15.1310    2.2468    0.0000 N   0  0
   15.8421    2.6641    0.0000 C   0  0
   16.5591    2.2570    0.0000 C   0  0
   17.2701    2.6744    0.0000 C   0  0
   17.9870    2.2629    0.0000 C   0  0
   18.6976    2.6795    0.0000 C   0  0
   18.6921    3.5049    0.0000 C   0  0
   17.9700    3.9118    0.0000 C   0  0
   17.2625    3.4928    0.0000 C   0  0
   19.4026    3.9233    0.0000 S   0  0
   20.1202    3.5171    0.0000 N   0  0
   18.8139    4.5140    0.0000 O   0  0
   19.9841    4.5140    0.0000 O   0  0
  8 12  1  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  7 11  2  0
 22 24  2  0
 22 25  2  0
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
7.45593195564972

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    8.0125   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -4.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3917   -4.7750    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8167   -4.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9625   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -4.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6917   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -0.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.0708    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 26  1  0     0  0
 24  8  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
  8  2  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.76955107862173

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

  SciTegic01161211243D

 13 13  0  0  0  0            999 V2000
    1.8819    2.0209    0.0000 C   0  0
    1.8807    1.1935    0.0000 C   0  0
    2.5956    0.7806    0.0000 C   0  0
    3.3120    1.1940    0.0000 C   0  0
    3.3091    2.0245    0.0000 C   0  0
    2.5938    2.4336    0.0000 C   0  0
    2.5913    3.2586    0.0000 B   0  0
    3.3045    3.6733    0.0000 O   0  0
    1.8756    3.6690    0.0000 O   0  0
    2.5954   -0.0444    0.0000 C   0  0
    1.8808   -0.4567    0.0000 C   0  0
    1.8806   -1.2817    0.0000 C   0  0
    1.1660   -1.6940    0.0000 C   0  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  1  0
  4  5  1  0
  3 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
M  END

><pIC50 value against TTDS00306>
5.06048074738138

><pIC50 value against TTDR01224>
5.10237290870956

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   -0.1708    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.8708    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0917    2.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9583    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6458   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625    1.1083    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0458   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -2.6625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.8708   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -3.1792    0.0000 Cl  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  6  1  0     0  0
  8  7  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12 15  2  0     0  0
 13  7  2  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
  5  4  2  0     0  0
 12  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.04095860767891

><pIC50 value against TTDR01224>
5.06550154875643

$$$$

          11280714532D 1   1.00000     0.00000     0

 42 42  0     0  0            999 V2000
    0.9500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -1.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0458   -3.7875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4875   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -2.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4125   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5250   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -3.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0417   -4.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0542   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7167   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5250   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15 30  1  0     0  0
 16 31  1  0     0  0
 17 29  1  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 25  1  0     0  0
 21 38  1  0     0  0
 22 10  2  0     0  0
 23  7  1  0     0  0
 24  6  1  0     0  0
 25 10  1  0     0  0
 26 16  2  0     0  0
 27 15  2  0     0  0
 28 17  2  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 20  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 17  1  0     0  0
 35 42  1  0     0  0
 36 39  1  0     0  0
 37 20  1  0     0  0
 38 40  1  0     0  0
 39 37  1  0     0  0
 40 35  1  0     0  0
 41 36  1  0     0  0
 42 41  1  0     0  0
  7  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    0.4750   -2.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9875   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0542   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3000   -1.2792    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  5  1  0     0  0
  5  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 24  1  0     0  0
 11 25  1  0     0  0
 12 23  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 28  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 10  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
6.15490195998574

$$$$

  SciTegic01161211252D

 18 18  0  0  0  0            999 V2000
    8.6854  -24.3866    0.0000 C   0  0
    7.2546  -24.3795    0.0000 C   0  0
    7.2514  -25.2066    0.0000 C   0  0
    7.9706  -25.6220    0.0000 C   0  0
    8.6841  -25.2095    0.0000 C   0  0
    9.3984  -25.6224    0.0000 S   0  0
    9.3979  -26.4474    0.0000 N   0  0
   10.2326  -25.6214    0.0000 O   0  0
    9.6224  -24.8227    0.0000 O   0  0
    6.5495  -23.9652    0.0000 N   0  0
    5.8349  -24.3775    0.0000 C   0  0
    5.8347  -25.2025    0.0000 O   0  0
    5.1206  -23.9649    0.0000 C   0  0
    4.4060  -24.3772    0.0000 C   0  0
    7.9706  -23.9697    0.0000 C   0  0
    4.4058  -25.2022    0.0000 C   0  0
    3.6916  -23.9645    0.0000 C   0  0
    3.6918  -23.1395    0.0000 C   0  0
  3  4  1  0
  6  9  2  0
 15  2  1  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 15  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
  6  7  1  0
 14 16  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
M  END

><pIC50 value against TTDS00306>
7.98716277529483

><pIC50 value against TTDR01224>
8.0268721464003

$$$$

          11280715192D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.0042   -1.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3000   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -3.8542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4208   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.8542    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  6  1  0     0  0
  5  2  2  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
6

$$$$

  SciTegic05161214222D

 61 63  0  0  0  0            999 V2000
    2.5706  -14.7219    0.0000 C   0  0
    2.5695  -15.5492    0.0000 C   0  0
    3.2843  -15.9621    0.0000 C   0  0
    4.0007  -15.5488    0.0000 C   0  0
    3.9978  -14.7182    0.0000 C   0  0
    3.2825  -14.3091    0.0000 C   0  0
    4.7158  -15.9601    0.0000 S   0  0
    5.4296  -15.5465    0.0000 N   0  0
    4.2970  -16.6719    0.0000 O   0  0
    5.1220  -16.6719    0.0000 O   0  0
    1.1413  -13.0722    0.0000 N   0  0
    0.4269  -13.4849    0.0000 C   0  0
   -0.2877  -13.0726    0.0000 N   0  0
    0.4271  -14.3099    0.0000 S   0  0
   -0.2879  -12.2476    0.0000 C   0  0  2  0  0  0
    1.8558  -13.4845    0.0000 N   0  0
    1.8560  -14.3095    0.0000 C   0  0
    1.1417  -14.7222    0.0000 O   0  0
    0.4288  -11.8286    0.0000 O   0  0
    0.4315  -11.0091    0.0000 C   0  0  1  0  0  0
   -0.2818  -10.5910    0.0000 C   0  0  2  0  0  0
   -1.0002  -11.0019    0.0000 C   0  0  1  0  0  0
   -1.0013  -11.8309    0.0000 C   0  0  1  0  0  0
   -1.7197  -12.2390    0.0000 O   0  0
   -1.7141  -10.5859    0.0000 O   0  0
   -0.2815   -9.7660    0.0000 O   0  0
    1.1454  -10.5962    0.0000 C   0  0
    1.8590  -11.0126    0.0000 O   0  0
   -2.4330  -11.8263    0.0000 C   0  0
   -3.1473  -12.2344    0.0000 O   0  0
   -2.4280  -11.0013    0.0000 C   0  0
   -1.7102   -9.7610    0.0000 C   0  0
    1.8546  -11.8376    0.0000 C   0  0
    2.5682  -12.2539    0.0000 C   0  0
    1.1407  -12.2462    0.0000 O   0  0
   -0.9923   -9.3519    0.0000 O   0  0
   -2.4240   -9.3492    0.0000 C   0  0
    0.4366   -9.3573    0.0000 C   0  0  2  0  0  0
    1.1447   -9.7724    0.0000 O   0  0
    1.8595   -9.3649    0.0000 C   0  0  1  0  0  0
    1.8663   -8.5436    0.0000 C   0  0  1  0  0  0
    1.1529   -8.1239    0.0000 C   0  0  1  0  0  0
    0.4328   -8.5339    0.0000 C   0  0  1  0  0  0
   -0.2816   -8.1188    0.0000 O   0  0
    1.1574   -7.2990    0.0000 O   0  0
    2.5825   -8.1349    0.0000 O   0  0
    2.5708   -9.7853    0.0000 C   0  0
    2.5658  -10.6103    0.0000 O   0  0
   -0.2793   -8.9448    0.0000 H   0  0
   -0.2792   -7.2938    0.0000 C   0  0
   -0.9925   -6.8792    0.0000 C   0  0
    0.4364   -6.8833    0.0000 O   0  0
    1.8741   -6.8904    0.0000 C   0  0
    1.8786   -6.0654    0.0000 O   0  0
    2.5863   -7.3068    0.0000 C   0  0
    3.2949   -8.5510    0.0000 C   0  0
    4.0114   -8.1421    0.0000 O   0  0
    3.2907   -9.3759    0.0000 C   0  0
    3.2778  -11.0271    0.0000 C   0  0
    3.2728  -11.8521    0.0000 O   0  0
    3.9947  -10.6189    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
 15 19  1  0
 15 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  6
 20 27  1  1
 27 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 25 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  2  0
 32 37  1  0
 38 26  1  0
 38 39  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 42 45  1  1
 41 46  1  1
 40 47  1  1
 47 48  1  0
 38 49  1  6
  3  4  2  0
 44 50  1  0
 11 16  1  0
 50 51  1  0
  7  8  1  0
 50 52  2  0
 16 17  1  0
 45 53  1  0
 17  1  1  0
 53 54  2  0
 53 55  1  0
 17 18  2  0
 46 56  1  0
  7  9  2  0
 56 57  2  0
  4  5  1  0
 56 58  1  0
  7 10  2  0
 48 59  1  0
  2  3  1  0
 59 60  2  0
  5  6  2  0
 59 61  1  0
M  END

><pIC50 value against TTDS00306>
8.19382002601611

><pIC50 value against TTDR01224>
5.22914798835786

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    6.2667   -6.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3292   -6.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3917   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -6.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8500   -6.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792   -6.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8292   -5.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -6.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250   -6.5125    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8625   -6.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9667   -6.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1792   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5792   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042   -5.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8125   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1250   -5.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -7.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4125   -6.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9792   -5.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7417   -6.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1917   -7.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4125   -5.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9625   -5.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8917   -6.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1750   -6.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3625   -5.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9375   -5.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7375   -6.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5500   -6.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -6.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3292   -5.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1917   -5.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3917   -5.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8250   -5.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2042   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 12  2  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 13  2  0     0  0
 20 13  2  0     0  0
 21  2  1  0     0  0
 22  2  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31  8  1  0     0  0
 32  8  1  0     0  0
 33 13  1  0     0  0
 34 10  1  0     0  0
 35 10  1  0     0  0
 36 16  1  0     0  0
 37 16  1  0     0  0
 38 16  1  0     0  0
 39 15  1  0     0  0
 14  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
6.42021640338319

$$$$

  SciTegic04301217312D

 20 21  0  0  0  0            999 V2000
   -5.7750   -8.5583    0.0000 C   0  0
   -5.7750   -9.3833    0.0000 C   0  0
   -5.0630   -9.7917    0.0000 C   0  0
   -4.3510   -9.3833    0.0000 C   0  0
   -4.3510   -8.5583    0.0000 C   0  0
   -5.0630   -8.1417    0.0000 C   0  0
   -5.0630   -7.3167    0.0000 O   0  0
   -3.6353   -8.1479    0.0000 C   0  0
   -2.9220   -8.5625    0.0000 C   0  0
   -2.9260   -9.3886    0.0000 C   0  0
   -2.2136   -9.8031    0.0000 C   0  0
   -1.4970   -9.3926    0.0000 C   0  0
   -1.4972   -8.5633    0.0000 C   0  0
   -2.2102   -8.1526    0.0000 C   0  0
   -0.7830   -8.1504    0.0000 Br  0  0
   -0.7831   -9.8063    0.0000 O   0  0
   -2.2164  -10.6281    0.0000 O   0  0
   -2.9323  -11.0381    0.0000 C   0  0
   -0.7845  -10.6313    0.0000 C   0  0
   -2.2101   -7.3276    0.0000 Br  0  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6  7  1  0
 13 15  1  0
  1  2  1  0
 12 16  1  0
  5  8  1  0
 11 17  1  0
  1  6  1  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  2  3  1  0
 14 20  1  0
M  END

><pIC50 value against TTDS00306>
6.4089353929735

><pIC50 value against TTDR01224>
5.95860731484178

$$$$

          11280714532D 1   1.00000     0.00000     0

 42 43  0     0  0            999 V2000
   10.0792   -1.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1542   -1.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2917   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4917   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 17  1  0     0  0
 10 23  1  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 24  1  0     0  0
 16 31  1  0     0  0
 17 33  1  0     0  0
 18 10  1  0     0  0
 19  9  2  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 16  1  0     0  0
 24  9  1  0     0  0
 25 15  1  0     0  0
 26 16  1  0     0  0
 27  4  2  0     0  0
 28 42  2  0     0  0
 29 40  1  0     0  0
 30  4  1  0     0  0
 31 32  1  0     0  0
 32 15  1  0     0  0
 33 35  1  0     0  0
 34 18  1  0     0  0
 35 41  1  0     0  0
 36 34  1  0     0  0
 37 12  1  0     0  0
 38 11  1  0     0  0
 39 27  1  0     0  0
 40 36  2  0     0  0
 41 30  2  0     0  0
 42 36  1  0     0  0
 35 39  2  0     0  0
  3 29  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.05060999335509

><pIC50 value against TTDR01224>
6.3585258894959

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 10  1  0     0  0
  4  3  2  0     0  0
  5  2  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 17  1  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 21 17  2  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

          11280715192D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    5.0292  -11.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -11.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292  -11.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3375  -12.0125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667  -11.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -11.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792  -10.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3500  -12.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417  -10.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875  -11.7500    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0583  -11.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8500  -10.7500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1208  -11.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4333  -11.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083  -12.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6708  -10.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958  -10.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667  -10.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125  -10.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000  -12.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417  -11.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708  -13.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542  -12.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292  -11.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667  -12.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042  -12.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -9.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667  -11.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542  -12.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375  -11.9917    0.0000 H   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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 11  1  0     0  0
 16 29  1  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19  2  1  0     0  0
 20  2  2  0     0  0
 21  2  2  0     0  0
 22  3  2  0     0  0
 23  3  2  0     0  0
 24  8  2  0     0  0
 25  3  1  0     0  0
 26 17  2  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 32  1  0     0  0
 30 17  1  0     0  0
 31 27  1  0     0  0
 32 28  2  0     0  0
 10 33  1  1     0  0
  9  5  2  0     0  0
 31 29  2  0     0  0
 18 12  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
8.25963731050576

$$$$

          11280714552D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    7.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -5.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4625   -2.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9125   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4500   -3.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9292   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7042   -4.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6917   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1625   -4.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3875   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2292   -1.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2000   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -6.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -4.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1625   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -5.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    2.9250   -4.1542    0.0000 H   0  0  0  0  0  0           0  0  0
    4.4417   -4.1542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 31  1  1     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19  5  1  0     0  0
 20 11  2  0     0  0
 21 13  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27  2  1  0     0  0
 28 10  1  0     0  0
 29 24  2  0     0  0
 30 14  2  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 12 33  1  1     0  0
 34 24  1  0     0  0
  3 35  1  1     0  0
 36 19  1  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
  5 39  1  1     0  0
 38 40  1  6     0  0
 31 41  1  6     0  0
 10 42  1  1     0  0
  7 43  1  6     0  0
  6 44  1  6     0  0
 11 14  1  0     0  0
 26 37  2  0     0  0
 18  6  1  0     0  0
  7  9  1  0     0  0
 16 10  1  0     0  0
 38 28  1  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

  CDK    9/16/09,9:58

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.0479   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849   -0.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103   -3.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -1.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408   -0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976    0.9501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5877    1.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9943    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057    1.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13  9  1  0  0  0  0 
  3  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  3  0  0  0  0 
 11 14  1  0  0  0  0 
  7 10  2  0  0  0  0 
 12 16  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 17  1  0  0  0  0 
  9  8  2  0  0  0  0 
 17 18  2  0  0  0  0 
  8  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 19 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  6  1  0  0  0  0 
 23 25  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 26  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
5.0783135245164

$$$$

  SciTegic01161211252D

 26 27  0  0  0  0            999 V2000
    0.2819    1.6458    0.0000 C   0  0
    0.2807    0.8184    0.0000 C   0  0
    0.9955    0.4056    0.0000 C   0  0
    1.7119    0.8189    0.0000 C   0  0
    1.7090    1.6494    0.0000 C   0  0
    0.9937    2.0584    0.0000 C   0  0
   -0.4327    2.0580    0.0000 C   0  0
   -1.1469    1.6454    0.0000 N   0  0
    2.4269    0.4076    0.0000 S   0  0
    3.1406    0.8211    0.0000 N   0  0
    2.0081   -0.3042    0.0000 O   0  0
    2.8331   -0.3042    0.0000 O   0  0
   -1.8614    2.0577    0.0000 S   0  0
   -2.5758    1.6451    0.0000 C   0  0  2  0  0  0
   -3.2917    2.0645    0.0000 O   0  0
   -4.0039    1.6554    0.0000 C   0  0  1  0  0  0
   -4.0080    0.8301    0.0000 C   0  0  2  0  0  0
   -3.2936    0.4156    0.0000 C   0  0  1  0  0  0
   -2.5752    0.8264    0.0000 C   0  0  1  0  0  0
   -1.8614    0.4127    0.0000 O   0  0
   -4.7238    0.4202    0.0000 O   0  0
   -3.2962   -0.4094    0.0000 O   0  0
   -4.7168    2.0703    0.0000 C   0  0
   -4.7139    2.8953    0.0000 O   0  0
   -1.4541    2.7748    0.0000 O   0  0
   -2.2790    2.7748    0.0000 O   0  0
  8 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
  1  7  1  0
  3  4  2  0
  7  8  1  0
  4  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  6
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 23 24  1  0
  9 12  2  0
 13 25  2  0
  6  1  1  0
 13 26  2  0
M  END

><pIC50 value against TTDS00306>
8.04095860767891

><pIC50 value against TTDR01224>
6.99139982823808

$$$$

          11280715362D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    8.1625   -4.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0042   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -8.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -7.1125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9917   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -9.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 17  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 14 17  1  0     0  0
 18  1  1  0     0  0
 19  5  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 15  2  0     0  0
 25 22  1  0     0  0
 11 16  2  0     0  0
  4  2  1  0     0  0
 22 10  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.34678748622466

><pIC50 value against TTDR01224>
6.2839966563652

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
    3.4500   -1.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4500   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7375   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4500   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13  1  1  0     0  0
 14  3  2  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17 12  2  0     0  0
 18  9  2  0     0  0
  8 19  1  1     0  0
 20 19  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23  9  1  0     0  0
  6 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.51570016065321

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280715542D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    8.8236  -24.0287    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5641  -24.3867    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1413  -23.7935    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7569  -23.0630    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375  -23.2107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1714  -22.3543    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9964  -22.3590    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4151  -21.6462    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2402  -21.6509    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0045  -20.9289    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6423  -22.3713    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4666  -22.3763    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8825  -21.6608    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4710  -20.9432    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6481  -20.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0955  -24.4155    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1079  -25.2629    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8243  -25.6734    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3914  -25.6734    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3914  -26.4985    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6791  -25.2629    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9626  -25.6734    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6791  -24.4379    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3914  -24.0233    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7076  -21.6633    0.0000 S   0  0  3  0  0  0           0  0  0
   15.5311  -21.6631    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7064  -22.4883    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7103  -20.8382    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9674  -24.0287    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9659  -23.2078    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8271  -26.4943    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5394  -26.9024    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1176  -26.9072    0.0000 O   0  0  0  0  0  0           0  0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  1     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 18 31  1  0     0  0
 15  9  1  0     0  0
 31 32  1  0     0  0
  1  2  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR01224>
5.31875876262441

$$$$

          11280714522D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
    8.1542   -1.9417    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8500   -2.8292    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3375   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3000   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8500   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1583   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708   -3.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0500   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0500   -0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4125   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.1250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8375   -1.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 33  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 31  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 37  1  0     0  0
 20 38  1  0     0  0
 21 40  1  0     0  0
 22  1  1  0     0  0
 23  2  1  0     0  0
 24 43  1  0     0  0
 25 32  1  0     0  0
 26  8  2  0     0  0
 27  7  2  0     0  0
 28 30  2  0     0  0
 29  4  1  0     0  0
 30 11  1  0     0  0
 31 29  2  0     0  0
 32  8  1  0     0  0
 33 24  1  0     0  0
 34 19  2  0     0  0
 35 21  2  0     0  0
 36 20  2  0     0  0
 37 24  1  0     0  0
 38 25  1  0     0  0
 39 49  1  0     0  0
 40 39  1  0     0  0
 41 14  1  0     0  0
 42 13  1  0     0  0
 43 48  1  0     0  0
 44 25  1  0     0  0
 45 20  1  0     0  0
 46 21  1  0     0  0
 47 19  1  0     0  0
 48 39  1  0     0  0
 49 44  1  0     0  0
 14 12  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.86966623150499

$$$$

          11280715302D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    7.7167   -4.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1000   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -1.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3417   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7000   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6667   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2917   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -3.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2042   -5.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9792   -6.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7542   -4.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2417   -6.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.9667    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  2  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12 11  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 28  2  0     0  0
 16 10  1  0     0  0
 17  5  2  0     0  0
 18  5  2  0     0  0
 19 12  1  0     0  0
 20  5  1  0     0  0
 21 30  1  0     0  0
 22  3  1  0     0  0
 23  4  1  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 31  2  0     0  0
 28 32  1  0     0  0
 29 19  1  0     0  0
 30 16  2  0     0  0
 31 29  1  0     0  0
 32 29  2  0     0  0
  9  8  1  0     0  0
 12 21  2  0     0  0
 27 15  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
6.48811663902113

$$$$

  CDK    9/16/09,9:44

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.6560   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9979   -1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2940   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9520   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4332    0.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1572   -2.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1151   -1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5196   -2.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903   -0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543    0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6730   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4791   -0.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2729    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898    0.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7020    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6973    1.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4219   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1379   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8511   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8438    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5684   -0.7511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0137   -0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1292   -1.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2860   -1.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184   -1.5790    0.0000 O   0  0  0  0  0  0  0  0  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 
 16 12  1  0  0  0  0 
  1  6  1  0  0  0  0 
 15 17  1  0  0  0  0 
  1 32  1  1  0  0  0 
 17 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  9  1  6  0  0  0 
 19 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 21  2  0  0  0  0 
  2 10  1  6  0  0  0 
 20 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
 32 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 20  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  5  7  1  1  0  0  0 
 27 29  2  0  0  0  0 
  1  2  1  0  0  0  0 
 27 30  1  0  0  0  0 
  3  8  1  1  0  0  0 
 11 31  1  0  0  0  0 
 32 33  2  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
6.42250820016277

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
   -0.5750   -9.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2583   -8.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3000   -9.5417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6208  -10.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5333   -7.9750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3458  -10.5792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2125   -7.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -4.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4958   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625  -11.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -6.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -8.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9708   -8.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1750   -8.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0042   -8.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -9.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9375   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1333   -7.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2208  -10.0250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0333   -9.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0333   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542  -10.6042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0625  -10.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3875   -7.4917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8458   -7.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625  -11.6875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9583  -11.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2875  -11.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1000   -5.9000    0.0000 I   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  5  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 34  1  0     0  0
 13 15  1  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16  8  2  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26  4  1  0     0  0
 27  4  1  0     0  0
 28  9  2  0     0  0
 29  6  1  0     0  0
 30  6  1  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34 35  2  0     0  0
 35 14  1  0     0  0
 36 10  1  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 15  1  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.15490195998574

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

          11280714532D 1   1.00000     0.00000     0

 50 51  0     0  0            999 V2000
   13.8917   -2.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2375   -3.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2417   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5375   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1208   -2.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3792   -2.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6375   -1.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8042   -1.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4875   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9500   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8625   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9875   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 26  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 22  1  0     0  0
 10 21  1  0     0  0
 11 29  1  0     0  0
 12 24  1  0     0  0
 13  2  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16 44  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 16  1  0     0  0
 25 33  2  0     0  0
 26 34  1  0     0  0
 27  4  1  0     0  0
 28  4  2  0     0  0
 29 40  1  0     0  0
 30 12  1  0     0  0
 31  9  1  0     0  0
 32 10  1  0     0  0
 33 37  1  0     0  0
 34 37  2  0     0  0
 35 28  1  0     0  0
 36 27  2  0     0  0
 37 46  1  0     0  0
 38 35  2  0     0  0
 39 30  1  0     0  0
 40 45  1  0     0  0
 41 48  1  0     0  0
 42 49  1  0     0  0
 43 15  1  0     0  0
 44 47  1  0     0  0
 45 38  1  0     0  0
 46 39  1  0     0  0
 47 42  1  0     0  0
 48 43  1  0     0  0
 49 50  1  0     0  0
 50 41  1  0     0  0
 36 38  1  0     0  0
 25  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

  SciTegic01161211252D

 12 12  0  0  0  0            999 V2000
   13.6527  -13.8375    0.0000 C   0  0
   13.6516  -14.6648    0.0000 N   0  0
   14.3664  -15.0777    0.0000 C   0  0
   15.0828  -14.6644    0.0000 C   0  0
   15.0800  -13.8338    0.0000 C   0  0
   14.3646  -13.4247    0.0000 C   0  0
   15.7929  -13.4186    0.0000 S   0  0
   15.7980  -15.0757    0.0000 S   0  0
   16.5118  -14.6621    0.0000 N   0  0
   15.3792  -15.7875    0.0000 O   0  0
   16.2042  -15.7875    0.0000 O   0  0
   16.5089  -13.8284    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
M  END

><pIC50 value against TTDS00306>
7.39685562737982

><pIC50 value against TTDR01224>
5.04431224968649

$$$$

          11280715542D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   -3.0586  -24.7069    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3422  -24.2935    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3450  -23.4630    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0604  -23.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6321  -23.0478    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6270  -24.7049    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9167  -25.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2145  -23.9905    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0362  -25.4213    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7734  -24.2940    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7738  -23.4711    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4827  -23.0623    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1957  -23.4718    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1953  -24.2947    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4819  -24.7080    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.2000  -25.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7698  -25.1246    0.0000 O   0  0  0  0  0  0           0  0  0
  6  8  2  0     0  0
  3  4  2  0     0  0
  6  9  2  0     0  0
 10 11  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3  5  1  0     0  0
 10  1  1  0     0  0
  2  6  1  0     0  0
  2  3  1  0     0  0
 10 15  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
  6  7  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.06550154875643

><pIC50 value against TTDR01224>
5.13667713987954

$$$$

          11280715332D 1   1.00000     0.00000     0

 19 18  0     0  0            999 V2000
    6.9542    0.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7417    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9 16  1  0     0  0
 10 18  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.06048074738138

><pIC50 value against TTDR01224>
6.82390874094432

$$$$

  Mrv0541 04051115152D          

 16 17  0  0  0  0            999 V2000
   -2.7369   -0.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    0.5982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    7.7292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1042   -5.6792    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5375   -5.3250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6792   -5.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -4.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2542   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -6.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7167   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3500    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.4667    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 26  1  0     0  0
 24  8  1  0     0  0
 25 31  1  0     0  0
 26 30  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  8  2  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.76955107862173

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715052D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -0.0958   -5.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1083   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -3.4250    0.0000 I   0  0  0  0  0  0           0  0  0
    0.5250   -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  5  1  0     0  0
  5 12  2  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 12 11  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
  5  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.32790214206428

><pIC50 value against TTDR01224>
5.48148606012211

$$$$

          11280715392D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    4.0792    0.4333    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5042    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6417    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 17  1  0     0  0
 12  4  2  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30980391997149

><pIC50 value against TTDR01224>
7.20760831050175

$$$$

  Mrv0541 04051115152D          

 16 17  0  0  0  0            999 V2000
   -0.3235    2.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.7839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    1.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    0.4740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.16115090926275

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.0750   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -1.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6250   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7750   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -6.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6250   -4.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7375   -4.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6375   -6.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7500   -6.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.6375    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  1  2  0     0  0
  5  4  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9 21  2  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  8  2  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20 24  2  0     0  0
 21 25  1  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
  7  6  1  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

          11280715292D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    3.8167   -9.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5417   -8.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -9.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667  -10.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -8.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417  -10.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -5.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5875   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -11.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -8.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4167   -9.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1792   -9.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8917   -9.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0792   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -8.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4667   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3667  -10.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0542  -10.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1500   -8.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1167   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417  -10.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292  -10.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9917   -7.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2792   -7.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3292  -11.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9667  -11.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667  -11.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4667   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -7.7917    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  5  1  0     0  0
  8 11  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11 13  2  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  8  2  0     0  0
 15  8  2  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  2  1  0     0  0
 22  5  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26  9  2  0     0  0
 27  8  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 10  1  0     0  0
 35 11  1  0     0  0
 36 13  1  0     0  0
 37 38  1  0     0  0
 38 36  2  0     0  0
 35 37  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.98716277529483

><pIC50 value against TTDR01224>
5.74472749489669

$$$$

          11280715442D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.7000   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3500   -1.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9000   -1.0500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -0.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750    0.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3875   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7500   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7875    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.7708    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6500    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750    1.3083    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8250    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2875    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0583    1.2458    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  9  2  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16 23  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  3  1  0     0  0
 20 17  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 26  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27 17  1  0     0  0
 28 20  1  0     0  0
 29 27  2  0     0  0
 30 29  1  0     0  0
  5  8  2  0     0  0
 25 23  2  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.30102999566398

><pIC50 value against TTDR01224>
9.15490195998574

$$$$

  SciTegic01161211252D

 18 19  0  0  0  0            999 V2000
    3.8819  -19.7416    0.0000 C   0  0
    3.8807  -20.5690    0.0000 N   0  0
    4.5956  -20.9819    0.0000 C   0  0
    5.3120  -20.5685    0.0000 C   0  0
    5.3091  -19.7380    0.0000 C   0  0
    4.5938  -19.3289    0.0000 C   0  0
    6.0221  -19.3228    0.0000 S   0  0
    6.0271  -20.9799    0.0000 S   0  0
    6.7409  -20.5663    0.0000 N   0  0
    5.6083  -21.6917    0.0000 O   0  0
    6.4333  -21.6917    0.0000 O   0  0
    6.7381  -19.7326    0.0000 C   0  0
    7.4510  -19.3174    0.0000 C   0  0
    8.1654  -19.7307    0.0000 C   0  0
    8.8778  -19.3162    0.0000 C   0  0
    8.8752  -18.4903    0.0000 C   0  0
    8.1541  -18.0807    0.0000 C   0  0
    7.4447  -18.4975    0.0000 C   0  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

><pIC50 value against TTDS00306>
8.00436480540245

><pIC50 value against TTDR01224>
5.04143611677803

$$$$

          05140812122D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -4.5838   -9.3676    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7587   -9.3676    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5019   -8.5834    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1713   -8.0965    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8363   -8.5834    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7169   -8.3295    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1045   -8.8824    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3194   -8.6286    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7071   -9.1814    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0780   -8.9276    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6888   -9.4813    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4732   -9.2280    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6465   -8.4204    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -7.8665    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2471   -8.1229    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4312   -8.1655    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2253   -7.9465    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1940   -7.3752    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6697   -8.9553    0.0000 O   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 10 11  2  0     0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  3  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  3  1  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 16 18  2  0     0  0
  8  9  1  0     0  0
 16 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.20760831050175

$$$$

          11280714532D 1   1.00000     0.00000     0

 48 49  0     0  0            999 V2000
   13.0292   -1.6917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2417   -2.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7542   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9542   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4875   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7292   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5500   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7250   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7125   -1.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0167   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2750   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167    0.1333    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2542   -0.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3917   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8250   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 27  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 32  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 30  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 36  1  0     0  0
 20 35  1  0     0  0
 21  1  1  0     0  0
 22  2  1  0     0  0
 23 44  1  0     0  0
 24 31  1  0     0  0
 25  8  2  0     0  0
 26  7  2  0     0  0
 27 29  2  0     0  0
 28  4  1  0     0  0
 29 11  1  0     0  0
 30 28  2  0     0  0
 31  8  1  0     0  0
 32 23  1  0     0  0
 33 20  2  0     0  0
 34 19  2  0     0  0
 35 24  1  0     0  0
 36 23  1  0     0  0
 37 14  1  0     0  0
 38 13  1  0     0  0
 39 19  1  0     0  0
 40 20  1  0     0  0
 41 48  1  0     0  0
 42 45  1  0     0  0
 43 24  1  0     0  0
 44 46  1  0     0  0
 45 43  1  0     0  0
 46 41  1  0     0  0
 47 42  1  0     0  0
 48 47  1  0     0  0
 12 14  2  0     0  0
  6  3  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
6.80966830182971

$$$$

          11280714462D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    2.8875   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -3.2000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -2.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6333   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2458   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1542   -2.6375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4917   -3.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4625   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -0.9750    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  2  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 10  1  0     0  0
  8  4  2  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  7  2  0     0  0
 14  3  1  0     0  0
 15 19  1  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
  4  6  1  0     0  0
 15 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

  SciTegic05161214222D

 25 26  0  0  0  0            999 V2000
   12.1729  -13.8153    0.0000 C   0  0
   12.1718  -14.6424    0.0000 C   0  0
   12.8863  -15.0550    0.0000 C   0  0
   13.6024  -14.6419    0.0000 C   0  0
   13.5996  -13.8117    0.0000 C   0  0
   12.8845  -13.4027    0.0000 C   0  0
   11.4587  -13.4032    0.0000 N   0  0
   10.7445  -13.8156    0.0000 C   0  0
   10.0302  -13.4035    0.0000 N   0  0
   10.7447  -14.6403    0.0000 S   0  0
   14.3173  -15.0531    0.0000 S   0  0
   15.0309  -14.6396    0.0000 N   0  0
   13.8987  -15.7646    0.0000 O   0  0
   14.7234  -15.7646    0.0000 O   0  0
   10.0300  -12.5788    0.0000 C   0  0  2  0  0  0
   10.7475  -12.1623    0.0000 O   0  0
   10.7493  -11.3412    0.0000 C   0  0  1  0  0  0
   10.0369  -10.9252    0.0000 C   0  0  1  0  0  0
    9.3210  -11.3364    0.0000 C   0  0  1  0  0  0
    9.3175  -12.1637    0.0000 C   0  0  1  0  0  0
    8.6017  -12.5731    0.0000 O   0  0
    8.6081  -10.9218    0.0000 O   0  0
   10.0398  -10.1005    0.0000 O   0  0
   11.4650  -10.9314    0.0000 C   0  0
   12.1777  -11.3462    0.0000 O   0  0
  6  1  1  0
 11 13  2  0
  1  2  2  0
 11 14  2  0
  1  7  1  0
 15  9  1  1
 15 16  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 10  2  0
 20 21  1  6
  2  3  1  0
 19 22  1  1
  4 11  1  0
 18 23  1  1
  5  6  2  0
 17 24  1  1
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00306>
6.65364702554936

><pIC50 value against TTDR01224>
5.16494389827988

$$$$

  SciTegic02211115552D

 45 48  0  0  0  0            999 V2000
    1.7944  -20.3541    0.0000 C   0  0
    1.7932  -21.1815    0.0000 C   0  0
    2.5081  -21.5944    0.0000 C   0  0
    3.2245  -21.1810    0.0000 C   0  0
    3.2216  -20.3505    0.0000 C   0  0
    2.5063  -19.9414    0.0000 C   0  0
    3.9396  -21.5924    0.0000 N   0  0
    2.4996  -19.1121    0.0000 N   0  0
    3.1656  -18.6252    0.0000 N   0  0
    2.9083  -17.8414    0.0000 C   0  0
    2.0833  -17.8438    0.0000 C   0  0
    1.8307  -18.6292    0.0000 C   0  0
    1.0508  -18.8868    0.0000 C   0  0
    0.4362  -18.3349    0.0000 C   0  0
   -0.3471  -18.5916    0.0000 C   0  0
   -0.5168  -19.3999    0.0000 C   0  0
    0.1029  -19.9509    0.0000 C   0  0
    0.8837  -19.6913    0.0000 C   0  0
    1.5964  -17.1778    0.0000 C   0  0
    1.9298  -16.4232    0.0000 O   0  0
    0.7762  -17.2665    0.0000 O   0  0
    0.2893  -16.6005    0.0000 C   0  0
   -0.5309  -16.6892    0.0000 C   0  0
    3.3912  -17.1725    0.0000 C   0  0
    4.2120  -17.2562    0.0000 N   0  0
    4.6949  -16.5874    0.0000 C   0  0
    5.5196  -16.5793    0.0000 N   0  0
    5.7722  -15.7938    0.0000 N   0  0
    5.1033  -15.3109    0.0000 C   0  0
    4.4373  -15.7978    0.0000 S   0  0
    3.0534  -16.4198    0.0000 O   0  0
    5.1008  -14.4859    0.0000 S   0  0
    5.8141  -14.0713    0.0000 N   0  0
    4.3000  -14.6958    0.0000 O   0  0
    4.6833  -13.7667    0.0000 O   0  0
    4.6534  -21.1788    0.0000 N   0  0
    5.3686  -21.5902    0.0000 C   0  0
    6.0824  -21.1765    0.0000 C   0  0
    5.3699  -22.4152    0.0000 C   0  0
    4.6560  -22.8288    0.0000 O   0  0
    6.0850  -22.8265    0.0000 C   0  0
    6.7975  -21.5879    0.0000 O   0  0
    6.0811  -20.3515    0.0000 O   0  0
    7.5113  -21.1743    0.0000 C   0  0
    8.2264  -21.5857    0.0000 C   0  0
  5  6  2  0
 21 22  1  0
  8  9  1  0
 22 23  1  0
 10 11  1  0
 10 24  1  0
 12  8  1  0
 24 25  1  0
  6  8  1  0
 25 26  1  0
 29 30  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 13 14  2  0
  4  7  1  0
 26 27  2  0
 28 29  2  0
 30 26  1  0
 14 15  1  0
 24 31  2  0
 11 12  2  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
 16 17  1  0
 32 35  2  0
  7 36  1  0
 17 18  2  0
 36 37  2  0
 18 13  1  0
 37 38  1  0
 12 13  1  0
 37 39  1  0
  9 10  2  0
 39 40  2  0
 11 19  1  0
 39 41  1  0
  4  5  1  0
 38 42  1  0
 19 20  2  0
 38 43  2  0
  2  3  1  0
 42 44  1  0
 19 21  1  0
 44 45  1  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
6.85387196432176

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.3292   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -8.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8792   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8792   -9.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -9.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167  -10.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -7.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -8.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -8.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2167   -8.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2417  -10.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4292  -10.0750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3125  -10.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3750   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -6.1167    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 10  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  2  1  0     0  0
 10 22  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21 25  2  0     0  0
 22 26  1  0     0  0
 23  9  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
  6  8  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

          11280714532D 1   1.00000     0.00000     0

 57 58  0     0  0            999 V2000
   10.6125   -1.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7167   -2.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6292   -4.5750    0.0000 S   0  0  3  0  0  0           0  0  0
   11.7042   -3.6792    0.0000 S   0  0  3  0  0  0           0  0  0
   10.6292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792   -3.3875    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
    2.1667   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2500   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4125   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0000   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2167   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2292   -3.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -3.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5625   -3.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5625   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0750   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3250   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -3.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -4.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6417   -5.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6000   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7 10  2  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12  5  2  0     0  0
 13 15  2  0     0  0
 14 16  2  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17 12  1  0     0  0
 18 19  1  0     0  0
 19 41  1  0     0  0
 20 17  1  0     0  0
 21  1  2  0     0  0
 22  4  2  0     0  0
 23  4  2  0     0  0
 24  3  2  0     0  0
 25  3  2  0     0  0
 26  1  2  0     0  0
 27  2  2  0     0  0
 28  2  2  0     0  0
 29 46  1  0     0  0
 30 45  1  0     0  0
 31 48  1  0     0  0
 32  1  1  0     0  0
 33  4  1  0     0  0
 34  3  1  0     0  0
 35  2  1  0     0  0
 36 51  1  0     0  0
 37 40  1  0     0  0
 38 20  2  0     0  0
 39 19  2  0     0  0
 40 20  1  0     0  0
 41 36  1  0     0  0
 42 31  2  0     0  0
 43 29  2  0     0  0
 44 30  2  0     0  0
 45 36  1  0     0  0
 46 37  1  0     0  0
 47 57  1  0     0  0
 48 47  1  0     0  0
 49 14  1  0     0  0
 50 13  1  0     0  0
 51 56  1  0     0  0
 52 37  1  0     0  0
 53 31  1  0     0  0
 54 30  1  0     0  0
 55 29  1  0     0  0
 56 47  1  0     0  0
 57 52  1  0     0  0
 14  7  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.20065945054642

$$$$

          11280714462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.2167   -4.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9875   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -8.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -7.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2417   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -8.4167    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0750   -9.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -7.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -9.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13 21  1  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16 15  2  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 22  1  0     0  0
 22 16  1  0     0  0
 14 16  1  0     0  0
 10 20  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

  CDK    9/16/09,10:6

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.1545  -23.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594  -24.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708  -24.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436  -24.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464  -25.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320  -24.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198  -24.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328  -23.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430  -23.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214  -23.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201  -22.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817  -23.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692  -23.1342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000  -23.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613  -23.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6371  -23.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903  -22.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648  -22.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005  -21.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278  -21.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0338  -20.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6178  -20.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872  -20.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808  -20.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0226  -19.4923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4311  -18.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7419  -19.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3025  -19.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  2  3  1  6  0  0  0 
  2  4  1  0  0  0  0 
  4  5  1  1  0  0  0 
  4  6  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 14  2  0  0  0  0 
  6  7  1  6  0  0  0 
 17 19  1  0  0  0  0 
  6  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  1  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  9  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 13 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 25 28  2  0  0  0  0 
  1 13  1  1  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.2518119729938

><pIC50 value against TTDR01224>
6.94309514866353

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    2.7214   -2.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -1.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    0.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.1205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -1.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 15  2  2  0  0  0  0
  3 22  2  0  0  0  0
  4 22  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
 10 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  7 19  1  0  0  0  0
  6 18  1  0  0  0  0
 10 21  1  0  0  0  0
 16 11  2  0  0  0  0
 11 12  1  0  0  0  0
 17 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
6.05403929642243

$$$$

          11280714592D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    3.7667   -1.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7667   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -4.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9125   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  9 17  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
6.2518119729938

$$$$

          11280715032D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
  2  8  1  0     0  0
  9  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
7.85387196432176

$$$$

          08180812492D 1   1.00000     0.00000     0

 59 62  0     1  0            999 V2000
    7.4404  -11.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2238  -12.4544    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9137  -12.9064    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5568  -12.3899    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2643  -11.6187    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7126  -10.9295    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5373  -10.9774    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9893  -10.2882    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6177   -9.5506    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7896   -9.5065    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3413  -10.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0689   -8.8599    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4750   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7737   -9.2887    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3640   -8.4311    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4524  -12.7469    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8164  -12.2217    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0477  -12.5112    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9111  -13.3251    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5496  -13.8491    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3248  -13.5590    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4106  -11.9870    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5437  -11.1699    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3137  -10.8738    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9551  -11.3927    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4424  -10.0589    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4145  -14.6629    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0131  -15.2255    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8030  -14.9874    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8244  -16.0286    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9637  -14.0775    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7870  -14.1297    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2439  -13.4427    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1535  -14.8688    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1386  -13.6148    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5015  -13.0906    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6402  -12.2798    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0071  -11.7564    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2328  -12.0421    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0953  -12.8565    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7321  -13.3852    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2958  -12.8708    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1456  -10.9431    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5105  -10.4165    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6490   -9.6032    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0140   -9.0766    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4226   -9.3165    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5977  -11.5155    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8242  -11.8022    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1891  -11.2756    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6857  -12.6155    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3218  -13.1435    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1836  -13.9569    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4102  -14.2439    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8189  -14.4832    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5977  -14.1992    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2354  -14.7226    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1010  -15.5366    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0075  -14.4320    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 28 29  1  0     0  0
 12 14  2  0     0  0
 28 30  2  0     0  0
  2  3  1  0     0  0
 21 31  1  6     0  0
 12 15  2  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 32 33  1  0     0  0
 16  2  1  1     0  0
 32 34  2  0     0  0
 16 17  1  0     0  0
 19 35  1  6     0  0
  3  4  2  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  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
 17 18  1  0     0  0
 36 42  1  1     0  0
 18 19  1  0     0  0
 38 43  1  1     0  0
 19 20  1  0     0  0
 43 44  1  0     0  0
 20 21  1  0     0  0
 44 45  1  0     0  0
 10 11  2  0     0  0
 45 46  1  0     0  0
 18 22  1  1     0  0
 45 47  2  0     0  0
 11  6  1  0     0  0
 39 48  1  6     0  0
 22 23  1  0     0  0
 48 49  1  0     0  0
  5  6  1  0     0  0
 49 50  1  0     0  0
 23 24  1  0     0  0
 49 51  2  0     0  0
  1  2  1  0     0  0
 40 52  1  1     0  0
 24 25  1  0     0  0
 52 53  1  0     0  0
  9 12  1  0     0  0
 53 54  1  0     0  0
 24 26  2  0     0  0
 53 55  2  0     0  0
 41 56  1  6     0  0
 20 27  1  1     0  0
 56 57  1  0     0  0
 12 13  1  0     0  0
 57 58  1  0     0  0
 27 28  1  0     0  0
 57 59  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.62893213772826

><pIC50 value against TTDR01224>
5.60205999132796

$$$$

          11280715392D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
    3.2292    0.4833    0.0000 N   0  3  0  0  0  0           0  0  0
    7.7667    1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4500   -3.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5250    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.4417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7500    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -0.7542    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
    8.6042    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18 23  1  0     0  0
 19 22  2  0     0  0
 20  6  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24  5  1  0     0  0
 25  4  1  0     0  0
 26 17  1  0     0  0
 14 17  1  0     0  0
 18  7  2  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.67778070526608

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
    0.5375   -3.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0500   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -2.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0125   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1250   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3167   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.7375    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.3250   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1250   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5875   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.3500    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  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 25  1  0     0  0
 11 23  1  0     0  0
 12 24  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 32  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 10  1  0     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 32 34  1  0     0  0
 33 14  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 37  1  0     0  0
 37 30  1  0     0  0
  7  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

  SciTegic01161211252D

 29 30  0  0  0  0            999 V2000
   -0.4541   -1.7916    0.0000 N   0  0
   -0.4541   -2.6166    0.0000 C   0  0
    0.2579   -3.0250    0.0000 C   0  0
    0.9699   -2.6166    0.0000 C   0  0
    0.9699   -1.7916    0.0000 N   0  0
    0.2579   -1.3750    0.0000 C   0  0
   -1.1698   -1.3812    0.0000 O   0  0
    0.2579   -0.5500    0.0000 O   0  0
    1.6838   -3.0302    0.0000 N   0  0
    2.3988   -2.6187    0.0000 C   0  0
    3.1127   -3.0322    0.0000 C   0  0
    3.8278   -2.6208    0.0000 C   0  0
    4.5417   -3.0343    0.0000 C   0  0
    5.2567   -2.6229    0.0000 C   0  0
    5.9706   -3.0364    0.0000 C   0  0
    6.6817   -2.6229    0.0000 N   0  0
    5.9655   -3.8593    0.0000 O   0  0
    7.3956   -3.0364    0.0000 C   0  0
    8.1107   -2.6249    0.0000 C   0  0
    8.8245   -3.0385    0.0000 C   0  0
    8.8211   -3.8635    0.0000 C   0  0
    9.5341   -4.2770    0.0000 C   0  0
   10.2501   -3.8655    0.0000 C   0  0
   10.2487   -3.0362    0.0000 C   0  0
    9.5351   -2.6265    0.0000 C   0  0
   10.9646   -4.2781    0.0000 S   0  0
   11.6791   -3.8657    0.0000 N   0  0
   10.5458   -4.9875    0.0000 O   0  0
   11.3708   -4.9875    0.0000 O   0  0
  1  2  1  0
 15 16  1  0
  6  8  2  0
 15 17  2  0
  1  6  1  0
 16 18  1  0
  4  9  1  0
 18 19  1  0
  2  3  2  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  4  5  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  5  6  1  0
 23 26  1  0
 12 13  1  0
 13 14  1  0
 26 27  1  0
  1  7  1  0
 26 28  2  0
 14 15  1  0
 26 29  2  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
7.65757731917779

$$$$

          11280715242D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.1375   -3.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3125   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -2.8375    0.0000 C   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
    3.6167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -5.2167    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  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15 12  2  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
 19 16  2  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
  6  7  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

  SciTegic01161211242D

 15 15  0  0  0  0            999 V2000
   -3.6202    1.4892    0.0000 S   0  0
   -2.3155    0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -3.6291    2.6892    0.0000 O   0  0
   -4.6551    0.8818    0.0000 O   0  0
   -4.6637    2.0816    0.0000 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    3.7889    0.0269    0.0000 N   0  0
    6.5896    0.7384    0.0000 Cl  0  0
  1  2  1  0
  3  4  2  0
  2  5  2  0
  3  5  1  0
  1  6  2  0
  1  7  2  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  2 11  1  0
  9 12  1  0
 10 12  1  0
  4 13  1  0
 11 13  2  0
 12 14  1  0
M  END

><pIC50 value against TTDS00306>
7.55284196865778

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          11280714532D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
   -0.7333   -4.9500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2208   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.0250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0375   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -3.1292    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.9292   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -5.5250    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  5  1  0     0  0
  5  6  1  0     0  0
  6 17  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  2  1  0     0  0
 17 16  2  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 11  2  0     0  0
 21 12  2  0     0  0
 22  7  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
6.20760831050175

$$$$

  SciTegic01161211252D

 12 12  0  0  0  0            999 V2000
    9.4902   -1.5125    0.0000 C   0  0
    9.4891   -2.3398    0.0000 N   0  0
   10.2039   -2.7527    0.0000 C   0  0
   10.9203   -2.3394    0.0000 C   0  0
   10.9175   -1.5088    0.0000 C   0  0
   10.2021   -1.0997    0.0000 C   0  0
   11.6304   -1.0936    0.0000 O   0  0
   11.6355   -2.7507    0.0000 S   0  0
   12.3493   -2.3371    0.0000 N   0  0
   11.2167   -3.4625    0.0000 O   0  0
   12.0417   -3.4625    0.0000 O   0  0
   12.3464   -1.5034    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
M  END

><pIC50 value against TTDS00306>
7.02779716162094

><pIC50 value against TTDR01224>
5.13430394008393

$$$$

  SciTegic04151115542D

 22 23  0  0  0  0            999 V2000
   12.9655    1.3836    0.0000 C   0  0
   12.1405    1.3889    0.0000 C   0  0
   11.7253    0.6783    0.0000 C   0  0
   12.1338   -0.0382    0.0000 C   0  0
   12.9620   -0.0396    0.0000 C   0  0
   13.3736    0.6718    0.0000 C   0  0
   14.2004    0.6700    0.0000 S   0  0
   14.6123   -0.0468    0.0000 N   0  0
   14.4103    1.4740    0.0000 O   0  0
   15.0242    0.6723    0.0000 O   0  0
   10.8991    0.6853    0.0000 N   0  0
   10.1831    1.0993    0.0000 C   0  0
    9.4668    0.6865    0.0000 N   0  0
   10.1838    1.9261    0.0000 O   0  0
    8.7511    1.1004    0.0000 C   0  0
    8.7536    1.9275    0.0000 C   0  0
    8.0388    2.3414    0.0000 C   0  0
    7.3214    1.9285    0.0000 C   0  0
    7.3234    1.0974    0.0000 C   0  0
    8.0389    0.6873    0.0000 C   0  0
    8.0429   -0.1365    0.0000 C   0  0
    8.0450   -0.9633    0.0000 N   0  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
  2  3  1  0
 21 22  3  0
 20 21  1  0
M  END

><pIC50 value against TTDS00306>
8.61978875828839

><pIC50 value against TTDR01224>
7.96257350205938

$$$$

          11280715292D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    9.3667   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3917   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -6.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9000   -7.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9417   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8375   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1542   -6.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -6.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5500   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8125   -7.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1000   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7875   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792   -3.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8625   -4.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0417   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7667   -2.2000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5125   -2.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1417   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14 11  2  0     0  0
 15 14  1  0     0  0
 16 30  1  0     0  0
 17  5  1  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  5  2  0     0  0
 21  5  2  0     0  0
 22  7  2  0     0  0
 23  7  2  0     0  0
 24  7  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 35  2  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 12  1  0     0  0
 34 31  2  0     0  0
 35 32  1  0     0  0
 12  3  1  0     0  0
 30 34  1  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

          11280715032D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625    0.9958    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  2  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  8  2  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
  3  2  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
7.30102999566398

$$$$

          11280714462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    7.4167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7417    0.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1917    0.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3542    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542    1.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292    1.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9292    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167    0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.6375    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
  2  8  1  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
9

$$$$

  SciTegic04151115542D

 24 25  0  0  0  0            999 V2000
    1.5917  -23.4985    0.0000 C   0  0
    0.7685  -23.4932    0.0000 C   0  0
    0.3541  -24.2024    0.0000 C   0  0
    0.7618  -24.9173    0.0000 C   0  0
    1.5882  -24.9186    0.0000 C   0  0
    1.9988  -24.2089    0.0000 C   0  0
    2.8238  -24.2106    0.0000 S   0  0
    3.2349  -24.9259    0.0000 N   0  0
    3.0333  -23.4083    0.0000 O   0  0
    3.6458  -24.2083    0.0000 O   0  0
   -0.4704  -24.1953    0.0000 N   0  0
   -1.1847  -23.7823    0.0000 C   0  0
   -1.8995  -24.1942    0.0000 N   0  0
   -1.1840  -22.9573    0.0000 O   0  0
   -2.6137  -23.7811    0.0000 C   0  0
   -2.6111  -22.9559    0.0000 C   0  0
   -3.3244  -22.5429    0.0000 C   0  0
   -4.0402  -22.9549    0.0000 C   0  0
   -4.0382  -23.7841    0.0000 C   0  0
   -3.3244  -24.1934    0.0000 C   0  0
   -4.7549  -22.5427    0.0000 C   0  0
   -4.7553  -21.7177    0.0000 C   0  0
   -5.4700  -21.3056    0.0000 C   0  0
   -5.4705  -20.4806    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00306>
5.60467360693065

><pIC50 value against TTDR01224>
5.2572748686953

$$$$

          11280714532D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -1.8208   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.7167    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8500   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -0.9125    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6333   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0333   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3333   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5708   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17 19  1  0     0  0
 18 22  1  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.56066730616974

$$$$

  SciTegic08241115302D

 19 19  0  0  0  0            999 V2000
    4.1333   -4.0542    0.0000 O   0  0
    4.9583   -4.0542    0.0000 S   0  0
    4.5458   -3.3397    0.0000 O   0  0
    4.2527   -5.2958    0.0000 C   0  0
    4.2515   -6.1232    0.0000 C   0  0
    4.9664   -6.5361    0.0000 C   0  0
    5.6828   -6.1227    0.0000 C   0  0
    5.6799   -5.2922    0.0000 C   0  0
    4.9646   -4.8831    0.0000 C   0  0
    5.6753   -3.6434    0.0000 N   0  0
    4.9662   -7.3611    0.0000 O   0  0
    5.6805   -7.7737    0.0000 C   0  0
    6.3951   -7.3614    0.0000 C   0  0
    7.1095   -7.7741    0.0000 C   0  0
    7.8240   -7.3618    0.0000 C   0  0
    8.5384   -7.7744    0.0000 O   0  0
    9.2530   -7.3621    0.0000 N   0  3
    9.2573   -6.5338    0.0000 O   0  0
    9.9715   -7.7715    0.0000 O   0  5
  5  6  1  0
  6 11  1  0
  8  9  2  0
 11 12  1  0
  9  4  1  0
 12 13  1  0
  4  5  2  0
 13 14  1  0
  9  2  1  0
 14 15  1  0
  6  7  2  0
  2 10  1  0
 15 16  1  0
  2  1  2  0
 16 17  1  0
  3  2  2  0
  7  8  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

          11280714532D 1   1.00000     0.00000     0

 39 40  0     0  0            999 V2000
    1.8917   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -8.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6292   -6.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792   -7.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5917   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625   -5.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9917   -6.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1042   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3042   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8417   -6.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -7.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3042   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1042   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5750   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 27  1  0     0  0
 12 25  1  0     0  0
 13 26  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 20  1  0     0  0
 18 34  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21  6  2  0     0  0
 22 11  2  0     0  0
 23 13  2  0     0  0
 24 12  2  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 21  1  0     0  0
 29 11  1  0     0  0
 30 13  1  0     0  0
 31 12  1  0     0  0
 32 39  1  0     0  0
 33 36  1  0     0  0
 34 37  1  0     0  0
 35 17  1  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 39 38  1  0     0  0
  6  5  1  0     0  0
 28 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.04575749056067

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

          11280715452D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
   -2.2000    3.7083    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -1.1792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1500    3.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458    3.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2000   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2875   -2.0542    0.0000 S   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
    0.4792   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2000    4.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1750   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1000    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.2833    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  6  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 22  1  0     0  0
 10  2  1  0     0  0
 11 21  1  0     0  0
 12 24  1  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  4  2  0     0  0
 16 11  2  0     0  0
 17 12  2  0     0  0
  6 18  1  6     0  0
 19  5  2  0     0  0
 20  5  1  0     0  0
 21 13  1  0     0  0
 22 27  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 12  1  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 23  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.27572413039921

$$$$

          11280715542D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -1.7096  -21.5728    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7107  -22.4001    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9960  -22.8129    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2797  -22.3997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2825  -21.5691    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9978  -21.1601    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4241  -21.1605    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1414  -20.7479    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0123  -20.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8337  -21.8765    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8644  -22.8109    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5781  -22.3974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2933  -22.8087    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5768  -21.5724    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0070  -22.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7220  -22.8064    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1494  -22.3997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4357  -22.8132    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 13 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 11 17  1  0     0  0
 17 18  1  0     0  0
 18  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.61978875828839

><pIC50 value against TTDR01224>
6.56066730616974

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 38  0     0  0            999 V2000
   11.1542   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917  -12.2167    0.0000 N   0  3  0  0  0  0           0  0  0
   11.3292   -9.3292    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6250   -9.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -7.9042    0.0000 S   0  0  3  0  0  0           0  0  0
   10.3542   -8.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6250  -10.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -9.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0167   -9.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4750  -11.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917  -13.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167  -10.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750  -13.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -13.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167  -11.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -7.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3042   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125  -10.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -9.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2125   -7.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2042  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625  -10.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9042  -13.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2167   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -14.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667  -10.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042  -14.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250  -13.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250  -13.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -14.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -14.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16 12  1  0     0  0
 17  5  2  0     0  0
 18  5  2  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21  8  2  0     0  0
 22  8  2  0     0  0
 23  5  1  0     0  0
 24 12  2  0     0  0
 25 15  1  0     0  0
 26 10  1  0     0  0
 27 11  1  0     0  0
 28  9  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 26  1  0     0  0
 33 27  1  0     0  0
 34 27  1  0     0  0
 35 30  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
  9  4  1  0     0  0
 13 15  1  0     0  0
 35 37  2  0     0  0
M  CHG  2   2   1  19  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6.52287874528034

$$$$

  CDK    9/16/09,10:8

 45 50  0  0  0  0  0  0  0  0999 V2000
   15.5667  -19.0291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2360  -18.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792  -17.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1542  -17.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8974  -18.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1131  -18.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0202  -18.8028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8125  -19.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865  -19.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594  -18.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992  -18.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7150  -18.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695  -17.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467  -18.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3800  -18.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361  -19.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4611  -19.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1531  -19.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315  -19.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478  -20.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845  -21.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961  -18.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245  -17.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6403  -17.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271  -17.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033  -18.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873  -18.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435  -17.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7564  -16.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3275  -16.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4702  -17.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1825  -16.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798  -15.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4587  -15.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493  -15.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4896  -20.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0123  -21.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5005  -22.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797  -21.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2729  -20.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511  -22.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520  -22.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8090  -23.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604  -24.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6145  -23.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0  0  0  0 
  5  1  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 15 22  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  1  0  0  0  0 
  2  7  1  0  0  0  0 
 28 30  2  0  0  0  0 
  2  3  2  0  0  0  0 
 29 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 29  1  0  0  0  0 
 36 37  2  0  0  0  0 
 17 12  2  0  0  0  0 
  1  2  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 36  1  0  0  0  0 
 19 20  1  0  0  0  0 
 39 41  1  0  0  0  0 
  7 10  2  0  0  0  0 
 38 42  1  0  0  0  0 
 20 21  2  0  0  0  0 
 42 43  1  0  0  0  0 
 21 37  1  0  0  0  0 
 43 44  2  0  0  0  0 
 36 18  1  0  0  0  0 
 43 45  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7

><pIC50 value against TTDR01224>
6.92081875395237

$$$$

          11280714542D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    8.9500   -2.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6500   -2.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1167   -3.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6375   -3.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3542   -4.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8792   -4.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -5.0750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4125   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1625   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7167   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -1.5625    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9333   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -5.9500    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1125   -4.6250    0.0000 H   0  0  0  0  0  0           0  0  0
    3.6292   -4.6375    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 11  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  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 28  1  1     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 18  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22 10  1  0     0  0
 23  7  2  0     0  0
 24  9  2  0     0  0
 25  1  1  0     0  0
 26 31  1  0     0  0
 27 19  2  0     0  0
 28 30  1  0     0  0
 29 26  2  0     0  0
 30 32  1  0     0  0
 31 17  1  0     0  0
 32 19  1  0     0  0
  2 33  1  1     0  0
  5 34  1  1     0  0
 35  8  1  0     0  0
 36 13  1  0     0  0
 28 37  1  6     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
 10 40  1  1     0  0
  3 41  1  6     0  0
  4 42  1  6     0  0
 39 36  2  0     0  0
 16  4  1  0     0  0
  3  6  1  0     0  0
 14 10  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.76955107862173

><pIC50 value against TTDR01224>
5.09151498112135

$$$$

          11280714542D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    7.1542   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8625   -2.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5542   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0417   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -3.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.2917   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9792   -3.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5292   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4500   -4.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -0.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3500   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -4.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.0042    0.0000 H   0  0  0  0  0  0           0  0  0
    3.7375   -4.0167    0.0000 H   0  0  0  0  0  0           0  0  0
    1.4500   -5.3292    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  3  1  0     0  0
  5 13  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10 16  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 28  1  1     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24  2  1  0     0  0
 25 21  1  0     0  0
 26 14  1  0     0  0
 27 18  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 18  1  0     0  0
  5 31  1  1     0  0
 32 19  1  0     0  0
 33 32  1  0     0  0
  7 34  1  1     0  0
 33 35  1  6     0  0
 28 36  1  6     0  0
 10 37  1  6     0  0
  9 38  1  6     0  0
 14 39  1  1     0  0
  4  8  2  0     0  0
 17  9  1  0     0  0
 10 11  1  0     0  0
 25 14  1  0     0  0
 33 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

          11280715232D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.7417   -1.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -5.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -4.2917    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7500   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.3542    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 12  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.52287874528034

><pIC50 value against TTDR01224>
6.26760624017703

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    5.0042   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -4.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4375   -7.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -6.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7167   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -8.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250   -4.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542   -7.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -8.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5750   -7.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0042   -6.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12 18  1  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  4  2  0     0  0
 16  3  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 11  2  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  9  1  0     0  0
 25 12  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.27984069659404

$$$$

          11280715292D 1   1.00000     0.00000     0

 47 48  0     0  0            999 V2000
    2.3542   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5375   -2.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7750   -2.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917   -1.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1250   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -1.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -3.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8750   -6.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4500   -6.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4000   -6.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9000   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -6.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542   -5.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -6.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6000   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -3.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -2.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7667   -1.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9792   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3667   -2.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1500   -1.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5292   -2.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417   -3.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0000   -1.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3167   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0250   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042   -1.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3792   -1.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8917   -4.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -3.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2417   -0.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6667   -0.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1750   -0.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.4792    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 11  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 19  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
 14 17  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 15  1  0     0  0
 19 43  1  0     0  0
 20  9  2  0     0  0
 21  9  2  0     0  0
 22 10  2  0     0  0
 23 10  2  0     0  0
 24  2  1  0     0  0
 25  2  1  0     0  0
 26  1  1  0     0  0
 27  1  1  0     0  0
 28  3  1  0     0  0
 29  3  1  0     0  0
 30  5  1  0     0  0
 31  5  1  0     0  0
 32  4  1  0     0  0
 33  4  1  0     0  0
 34 10  1  0     0  0
 35 15  2  0     0  0
 36  7  1  0     0  0
 37  7  1  0     0  0
 38  8  1  0     0  0
 39  8  1  0     0  0
 40 16  1  0     0  0
 41 16  1  0     0  0
 42 16  1  0     0  0
 43 47  2  0     0  0
 44 46  1  0     0  0
 45 18  1  0     0  0
 46 45  2  0     0  0
 47 45  1  0     0  0
 44 19  2  0     0  0
 14  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
6.22184874961636

$$$$

          11280715542D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   -1.8533   -7.5231    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1093   -7.8829    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5333   -7.2910    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9196   -6.5609    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7389   -6.7052    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5030   -5.8488    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3220   -5.8535    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7385   -5.1413    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5635   -5.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3301   -4.4245    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9676   -5.8658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7918   -5.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2057   -5.1560    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7964   -4.4390    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9735   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5810   -7.9119    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5685   -8.7594    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8526   -9.1677    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2844   -9.1677    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2844   -9.9927    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9961   -8.7594    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7119   -9.1677    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9961   -7.9344    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2844   -7.5177    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0307   -5.1585    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8542   -5.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0295   -5.9835    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0334   -4.3335    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8483   -9.9927    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1317  -10.4015    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5606  -10.4089    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9988  -10.4052    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9988  -11.2302    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7133   -9.9927    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4242   -8.7515    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1425   -9.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4199   -7.9265    0.0000 O   0  0  0  0  0  0           0  0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  1     0  0
 17 19  1  0     0  0
 19 20  1  6     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 18 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
 15  9  1  0     0  0
 20 32  1  0     0  0
  1  2  1  0     0  0
 32 33  2  0     0  0
 16  1  1  1     0  0
 32 34  1  0     0  0
  7  8  1  0     0  0
 22 35  1  0     0  0
  3  4  1  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 35 37  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.13667713987954

><pIC50 value against TTDR01224>
5.30980391997149

$$$$

  SciTegic05161214222D

 37 39  0  0  0  0            999 V2000
   12.3877   -2.5409    0.0000 C   0  0
   12.3901   -3.3642    0.0000 C   0  0
   13.1013   -3.7767    0.0000 C   0  0
   13.8192   -3.3635    0.0000 C   0  0
   13.8148   -2.5354    0.0000 C   0  0
   13.0986   -2.1286    0.0000 C   0  0
   11.6768   -2.1293    0.0000 N   0  0
   10.9621   -2.5414    0.0000 C   0  0
   10.2513   -2.1298    0.0000 N   0  0
   10.9624   -3.3652    0.0000 S   0  0
   14.5308   -3.7779    0.0000 S   0  0
   15.2447   -3.3643    0.0000 N   0  0
   14.1136   -4.4845    0.0000 O   0  0
   14.9374   -4.4845    0.0000 O   0  0
   10.2510   -1.3060    0.0000 C   0  0  2  0  0  0
   10.9667   -0.8876    0.0000 O   0  0
   10.9694   -0.0692    0.0000 C   0  0  1  0  0  0
   10.2572    0.3483    0.0000 C   0  0  2  0  0  0
    9.5397   -0.0620    0.0000 C   0  0  1  0  0  0
    9.5386   -0.8898    0.0000 C   0  0  1  0  0  0
    8.8212   -1.2974    0.0000 O   0  0
    8.8268    0.3533    0.0000 O   0  0
   10.2574    1.1721    0.0000 O   0  0
   11.6823    0.3430    0.0000 C   0  0
   12.3949   -0.0727    0.0000 O   0  0
   10.9745    1.5802    0.0000 C   0  0  2  0  0  0
   11.6817    1.1657    0.0000 O   0  0
   12.3955    1.5727    0.0000 C   0  0  1  0  0  0
   12.4022    2.3928    0.0000 C   0  0  1  0  0  0
   11.6898    2.8118    0.0000 C   0  0  1  0  0  0
   10.9707    2.4024    0.0000 C   0  0  1  0  0  0
   10.2574    2.8170    0.0000 O   0  0
   11.6943    3.6357    0.0000 O   0  0
   13.1174    2.8009    0.0000 O   0  0
   13.1057    1.1528    0.0000 C   0  0
   13.1007    0.3290    0.0000 O   0  0
   10.2596    1.9921    0.0000 H   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 15  9  1  1
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 18 23  1  6
 17 24  1  1
 24 25  1  0
 26 23  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 30 33  1  1
 29 34  1  1
 28 35  1  1
 35 36  1  0
 26 37  1  6
M  END

><pIC50 value against TTDS00306>
8.16115090926274

><pIC50 value against TTDR01224>
5.09799710864927

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    8.9792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -0.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3250   -1.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6500   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8625   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917    0.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5542   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -0.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6542    0.5583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1417   -1.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9375   -0.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4417    0.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.0417    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  1  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 20  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14 10  2  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21 10  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
6.60205999132796

$$$$

          11280714532D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
    0.4792   -5.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9292   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -6.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3000   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.1917    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  2  0     0  0
  5 25  1  0     0  0
  6 21  1  0     0  0
  7 20  1  0     0  0
  8 19  1  0     0  0
  9 26  1  0     0  0
 10  1  1  0     0  0
 11 28  1  0     0  0
 12 18  1  0     0  0
 13  5  2  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 34  1  0     0  0
 23  2  2  0     0  0
 24  2  1  0     0  0
 25 38  1  0     0  0
 26 22  1  0     0  0
 27 12  1  0     0  0
 28 33  1  0     0  0
 29  8  1  0     0  0
 30  7  1  0     0  0
 31  9  1  0     0  0
 32  6  1  0     0  0
 33 22  1  0     0  0
 34 27  1  0     0  0
 35 24  2  0     0  0
 36 23  1  0     0  0
 37 35  1  0     0  0
 38 39  1  0     0  0
 39 37  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.53760200210104

$$$$

          11280715122D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    2.2875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6417   -1.6792    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1625   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3458   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3500   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0583   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -2.1042    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  3  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.04095860767891

><pIC50 value against TTDR01224>
6.04095860767891

$$$$

          11280714522D 1   1.00000     0.00000     0

 59 60  0     0  0            999 V2000
   10.5667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -1.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5750   -2.8042    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5542   -3.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5917   -4.6625    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2292   -4.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1792   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8917   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7125   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0625   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6000   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -4.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4667   -3.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2000   -3.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4750   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -4.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4792   -4.3167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.4542   -3.8125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6750   -4.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6792   -5.2042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3 12  2  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  4  2  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  2  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 44  1  0     0  0
 21  7  2  0     0  0
 22  5  2  0     0  0
 23  5  2  0     0  0
 24  6  2  0     0  0
 25  6  2  0     0  0
 26  7  2  0     0  0
 27  8  2  0     0  0
 28  8  2  0     0  0
 29 50  1  0     0  0
 30 49  1  0     0  0
 31 52  1  0     0  0
 32  7  1  0     0  0
 33  5  1  0     0  0
 34  6  1  0     0  0
 35  8  1  0     0  0
 36 45  1  0     0  0
 37 53  1  0     0  0
 38 19  2  0     0  0
 39 20  2  0     0  0
 40 11  1  0     0  0
 41 14  1  0     0  0
 42 13  1  0     0  0
 43 12  1  0     0  0
 44 37  1  0     0  0
 45 19  1  0     0  0
 46 31  2  0     0  0
 47 29  2  0     0  0
 48 30  2  0     0  0
 49 36  1  0     0  0
 50 37  1  0     0  0
 51 59  1  0     0  0
 52 51  1  0     0  0
 53 58  1  0     0  0
 54 36  1  0     0  0
 55 31  1  0     0  0
 56 30  1  0     0  0
 57 29  1  0     0  0
 58 51  1  0     0  0
 59 54  1  0     0  0
 11 14  1  0     0  0
 15  3  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          08180812492D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    6.7904   -8.4460    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5738   -9.2419    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2637   -9.6939    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9068   -9.1774    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6143   -8.4062    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0626   -7.7170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8873   -7.7649    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3393   -7.0757    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9677   -6.3381    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1396   -6.2940    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6913   -6.9841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4189   -5.6474    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8250   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1237   -6.0762    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7140   -5.2186    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8024   -9.5344    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1664   -9.0092    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3977   -9.2987    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2611  -10.1126    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8996  -10.6366    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6748  -10.3465    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7606   -8.7745    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8937   -7.9574    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7645  -11.4504    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3137  -10.8650    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4886  -10.4023    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8515   -9.8781    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9902   -9.0673    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3571   -8.5439    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5828   -8.8296    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4453   -9.6440    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0821  -10.1727    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6458   -9.6583    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4956   -7.7306    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8605   -7.2040    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9477   -8.3030    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6718   -9.9310    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9477  -10.9867    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  5  1  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 18 22  1  1     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 20 24  1  1     0  0
  1  2  1  0     0  0
 21 25  1  6     0  0
  9 12  1  0     0  0
 19 26  1  6     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 12 13  1  0     0  0
  6  7  2  0     0  0
 12 14  2  0     0  0
  2  3  1  0     0  0
 12 15  2  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
  7  8  1  0     0  0
 27 33  1  1     0  0
 16  2  1  1     0  0
 29 34  1  1     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
  3  4  2  0     0  0
 30 36  1  6     0  0
  8  9  2  0     0  0
 31 37  1  1     0  0
  4  5  1  0     0  0
 32 38  1  6     0  0
M  END

><pIC50 value against TTDS00306>
6.36451625318509

><pIC50 value against TTDR01224>
5.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    7.0917   -5.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417   -5.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.6292    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4750   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -5.1917    0.0000 S   0  0  3  0  0  0           0  0  0
   12.9917   -5.1542    0.0000 S   0  0  3  0  0  0           0  0  0
   12.4667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9542   -5.1625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5042   -5.4000    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4417   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9250   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3667   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6167   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -6.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9792   -4.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4625   -4.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7667   -5.8167    0.0000 F   0  0  0  0  0  0           0  0  0
   13.5125   -5.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -4.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1417   -6.2250    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3250   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9250   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3292   -4.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9542   -5.7000    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4042   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -5.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625   -4.8542    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  4  1  0     0  0
  7 11  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11 25  1  0     0  0
 12 29  2  0     0  0
 13  5  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  2  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  6  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25 30  2  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28  9  1  0     0  0
 29 32  1  0     0  0
 30 29  1  0     0  0
 31 24  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
 10 11  2  0     0  0
  7  4  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
7.72124639904717

$$$$

  SciTegic01061111512D

 24 26  0  0  0  0            999 V2000
   11.8342    2.8297    0.0000 O   0  0
   12.2510    2.1177    0.0000 S   0  0
   12.6607    2.8355    0.0000 O   0  0
    5.1236    0.4334    0.0000 N   0  0
    5.1224   -0.3940    0.0000 C   0  0
    5.8372   -0.8069    0.0000 N   0  0
    5.8354    0.8461    0.0000 C   0  0
    6.5508    0.4370    0.0000 C   0  0
    6.5516   -0.3898    0.0000 C   0  0
    7.2669   -0.8008    0.0000 N   0  0
    7.9819   -0.3860    0.0000 C   0  0
    7.9771    0.4439    0.0000 C   0  0
    7.2612    0.8512    0.0000 N   0  0
    5.8330    1.6711    0.0000 N   0  0
    4.4076   -0.8059    0.0000 N   0  0
    8.6891    0.8608    0.0000 C   0  0
    9.4060    0.4526    0.0000 N   0  0
   10.1180    0.8695    0.0000 C   0  0
   10.8327    0.4579    0.0000 C   0  0
   11.5442    0.8741    0.0000 C   0  0
   11.5396    1.6999    0.0000 C   0  0
   10.8176    2.1079    0.0000 C   0  0
   10.1091    1.6894    0.0000 C   0  0
   12.9685    1.7105    0.0000 O   0  0
 12 13  2  0
 13  8  1  0
  8  7  2  0
  7 14  1  0
  7  4  1  0
  5 15  1  0
  2  1  2  0
 12 16  1  0
  4  5  2  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
  6  9  2  0
 22 23  2  0
 23 18  1  0
 21  2  1  0
 11 12  1  0
  2 24  1  0
M  END

><pIC50 value against TTDS00306>
6.45593195564972

><pIC50 value against TTDR01224>
5.66354026615147

$$$$

  SciTegic01161211252D

 20 20  0  0  0  0            999 V2000
   -3.3598   -4.8208    0.0000 C   0  0
   -3.3609   -5.6482    0.0000 C   0  0
   -2.6461   -6.0610    0.0000 C   0  0
   -1.9297   -5.6477    0.0000 C   0  0
   -1.9325   -4.8172    0.0000 C   0  0
   -2.6479   -4.4080    0.0000 C   0  0
   -2.6504   -3.5830    0.0000 S   0  0
   -1.9371   -3.1684    0.0000 N   0  0
   -3.0708   -2.8625    0.0000 O   0  0
   -3.4542   -3.7917    0.0000 O   0  0
   -2.6463   -6.8860    0.0000 N   0  0
   -3.3609   -7.2984    0.0000 C   0  0
   -3.3611   -8.1234    0.0000 O   0  0
   -4.0753   -6.8857    0.0000 C   0  0
   -4.0751   -6.0607    0.0000 C   0  0
   -4.7898   -7.2980    0.0000 C   0  0
   -4.7894   -5.6480    0.0000 C   0  0
   -4.7900   -8.1230    0.0000 C   0  0
   -3.8667   -5.2583    0.0000 C   0  0
   -3.2833   -6.2708    0.0000 C   0  0
  7 10  2  0
  2  3  1  0
  3 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
  6  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 15 17  1  0
 16 18  1  0
  7  9  2  0
 15 19  1  0
  4  5  1  0
 15 20  1  0
M  END

><pIC50 value against TTDS00306>
8.01772876696043

><pIC50 value against TTDR01224>
5.44490555142168

$$$$

  CDK    9/16/09,10:0

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.6744  -10.4966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722  -10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728  -11.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302  -11.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790  -11.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914  -11.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -9.5915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -8.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -9.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -9.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914  -12.5287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717  -12.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177  -12.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914  -13.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777  -13.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777  -14.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957  -15.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096  -14.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085  -13.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957  -15.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
  1  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  2  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 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
8.22184874961636

$$$$

          11280714552D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    7.6292   -4.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9667   -2.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6750   -3.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9542   -2.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4375   -2.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2000   -3.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6667   -4.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2000   -4.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7375   -1.5875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7250   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -0.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5667   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9625   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6667   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.7750    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9500   -3.7750    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6625   -5.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 29  1  1     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
  8 31  1  1     0  0
 32 21  1  0     0  0
 33 18  1  0     0  0
  2 34  1  1     0  0
 35 19  1  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 36 38  1  6     0  0
 29 39  1  6     0  0
  5 40  1  6     0  0
  4 41  1  6     0  0
  7 42  1  1     0  0
 17 18  2  0     0  0
 15  4  1  0     0  0
  5  6  1  0     0  0
 13  7  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.72124639904717

$$$$

  Mrv0541 04051115152D          

 15 14  0  0  0  0            999 V2000
   -1.9630   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064   -0.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -0.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  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
 15 14  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
6.27572413039921

$$$$

          11280715192D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    5.1750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.4250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9542   -5.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5000   -5.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9375   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1125   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -5.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -5.3750    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  3  1  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 17  2  0     0  0
 20 19  1  0     0  0
  8  5  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
8.30102999566398

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.1542   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4875   -6.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1625   -7.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3292   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8250   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6792   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -7.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9875   -7.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1667   -8.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -3.2125    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 20  1  0     0  0
 16  5  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 23  2  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
  2  8  1  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.74472749489669

><pIC50 value against TTDR01224>
7.95860731484177

$$$$

          11280714522D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    2.5667   -6.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -7.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2000   -5.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4667   -5.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1542   -6.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4667   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -5.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9542   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5125   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8250   -7.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -5.5792    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  6  1  0     0  0
  6 19  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 27  1  0     0  0
 11 26  1  0     0  0
 12 25  1  0     0  0
 13 29  1  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16 31  1  0     0  0
 17  4  2  0     0  0
 18  2  1  0     0  0
 19 18  2  0     0  0
 20  4  1  0     0  0
 21 10  2  0     0  0
 22 12  2  0     0  0
 23 11  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
 28 37  1  0     0  0
 29 28  1  0     0  0
 30  7  1  0     0  0
 31 38  1  0     0  0
 32 15  1  0     0  0
 33 11  1  0     0  0
 34 10  1  0     0  0
 35 12  1  0     0  0
 36 13  1  0     0  0
 37 32  1  0     0  0
 38 28  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
6.74472749489669

$$$$

          11280714522D 1   1.00000     0.00000     0

 52 55  0     0  0            999 V2000
   10.0125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -2.1500    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3250   -2.7375    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3125   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2792   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -2.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    9.4250   -1.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8167   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7625   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8250   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -0.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2167   -0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.3250    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 16  2  0     0  0
 11 36  2  0     0  0
 12  6  1  0     0  0
 13 28  1  0     0  0
 14 33  1  0     0  0
 15  9  2  0     0  0
 16 26  1  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  4  2  0     0  0
 20  3  2  0     0  0
 21 39  1  0     0  0
 22 40  1  0     0  0
 23  4  1  0     0  0
 24  3  1  0     0  0
 25 15  1  0     0  0
 26 27  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 34  1  0     0  0
 30 48  1  0     0  0
 31 14  2  0     0  0
 32 13  2  0     0  0
 33 30  1  0     0  0
 34 13  1  0     0  0
 35 12  2  0     0  0
 36 41  1  0     0  0
 37 21  2  0     0  0
 38 22  2  0     0  0
 39 30  1  0     0  0
 40 29  1  0     0  0
 41 26  2  0     0  0
 42 35  1  0     0  0
 43 21  1  0     0  0
 44 22  1  0     0  0
 45 50  1  0     0  0
 46 51  1  0     0  0
 47 29  1  0     0  0
 48 49  1  0     0  0
 49 46  1  0     0  0
 50 47  1  0     0  0
 51 52  1  0     0  0
 52 45  1  0     0  0
 12  9  1  0     0  0
 42 25  2  0     0  0
 10 11  1  0     0  0
  2  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.22184874961636

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    8.5292   -8.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1417   -7.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5542   -8.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0917   -9.0667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1292   -5.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7667   -7.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1250   -9.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7500   -6.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -8.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -6.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1292   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1000   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -7.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0167   -8.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7292   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9625   -8.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0542   -9.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5042   -9.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5917   -8.7417    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7250   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500  -10.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6542  -10.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6292  -10.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.6167    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  2  1  0     0  0
  7  4  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 30  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 10  1  0     0  0
 20  3  1  0     0  0
 21  3  1  0     0  0
 22  4  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 32  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29 33  2  0     0  0
 30 34  1  0     0  0
 31 19  1  0     0  0
 32 14  2  0     0  0
 33 31  1  0     0  0
 34 31  2  0     0  0
 10 25  2  0     0  0
 29 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
5.22184874961636

$$$$

          11280714542D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    7.9250   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6375   -3.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5542   -2.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250   -3.7125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5417   -3.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2542   -4.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7875   -4.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0667   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -2.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3292   -1.8792    0.0000 N   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
    5.3250   -2.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2542   -5.0375    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1375   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -1.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -1.7375    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
    0.7417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -5.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.5917    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5417   -4.6042    0.0000 H   0  0  0  0  0  0           0  0  0
    2.2542   -5.9167    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 15  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 28  1  1     0  0
 16  9  1  0     0  0
 17 20  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 10  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24  2  1  0     0  0
 25 21  1  0     0  0
 26 16  1  0     0  0
 27 18  2  0     0  0
 28 29  1  0     0  0
 29 31  1  0     0  0
 12 30  1  6     0  0
 31 18  1  0     0  0
  4 32  1  1     0  0
 33 19  1  0     0  0
 34 33  1  0     0  0
  9 35  1  1     0  0
 34 36  1  6     0  0
 28 37  1  6     0  0
  7 38  1  6     0  0
  8 39  1  6     0  0
 16 40  1  1     0  0
  5 11  2  0     0  0
 17  8  1  0     0  0
  7 10  1  0     0  0
 25 16  1  0     0  0
 34 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.69897000433602

$$$$

          11280715392D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    2.9167    0.6708    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2042    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4917    0.6708    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7750    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -0.1500    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 11 10  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.34678748622466

><pIC50 value against TTDR01224>
6.7851561519523

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.5000   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5292   -4.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2250   -5.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -5.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9667   -6.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2542   -2.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 13  1  0     0  0
  7  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90308998699194

><pIC50 value against TTDR01224>
5.96657624451305

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    2.4417   -4.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5000   -5.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1375   -5.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9250   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0250   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2292   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -5.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -6.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0125   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 20  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 14  1  0     0  0
 16  5  2  0     0  0
 17  6  1  0     0  0
 18  9  2  0     0  0
 19 10  2  0     0  0
 20 25  1  0     0  0
 21  4  2  0     0  0
 22  4  1  0     0  0
 23 26  1  0     0  0
 24 10  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 17  1  0     0  0
 29 16  1  0     0  0
 30  5  1  0     0  0
 31  6  2  0     0  0
 32 16  1  0     0  0
 33 17  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 37 35  1  0     0  0
 27 23  2  0     0  0
 37 32  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
6.02456819149074

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    3.6417    0.3583    0.0000 N   0  3  0  0  0  0           0  0  0
    8.1792    1.1833    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542   -1.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9292    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.6000    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2042    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0125    1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 20  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 24  2  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
  9  6  1  0     0  0
 19  8  1  0     0  0
 29 31  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
8.09691001300806

><pIC50 value against TTDR01224>
6

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.6792   -7.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6625   -5.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3042   -7.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -8.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792   -6.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -7.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -5.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -5.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3750   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -8.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4125   -8.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9417   -8.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7750   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -4.7875    0.0000 C   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  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 21  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16 23  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 24  2  0     0  0
 21 25  1  0     0  0
 22 14  1  0     0  0
 23 11  2  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
  7 16  2  0     0  0
 20  8  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.60205999132796

><pIC50 value against TTDR01224>
5.09691001300806

$$$$

          11280715292D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    6.4917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3167   -4.7625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0250   -5.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5167   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6792   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6500   -5.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2542   -4.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4542   -4.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8917   -3.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 22  1  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
  8  5  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.2292   -8.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -3.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4917   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9250   -6.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -8.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6667   -8.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6125   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -4.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500  -10.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250  -10.0875    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  3  2  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 19  2  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
  5  7  2  0     0  0
  8 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.4089353929735

><pIC50 value against TTDR01224>
6.75448733218585

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
   -0.1208   -4.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3917   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -4.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -3.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3542   -3.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -4.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -2.3542    0.0000 I   0  0  0  0  0  0           0  0  0
    9.6667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8125   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.9667    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  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 25  1  0     0  0
 11 23  1  0     0  0
 12 24  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 32  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 10  1  0     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 32 34  1  0     0  0
 33 14  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 37  1  0     0  0
 37 30  1  0     0  0
  7  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.11918640771921

$$$$

  SciTegic12141210072D

 47 48  0  0  0  0            999 V2000
    2.2164   -5.0907    0.0000 C   0  0
    7.0540   -4.8023    0.0000 C   0  0
    7.6664   -5.3538    0.0000 S   0  0
    2.0342   -5.8801    0.0000 S   0  0
    1.2196   -5.9661    0.0000 C   0  0
    7.3273   -6.1027    0.0000 C   0  0
    7.2210   -4.0027    0.0000 S   0  0
    2.9603   -4.7516    0.0000 S   0  0
    1.5536   -4.5442    0.0000 N   0  0
    6.2849   -5.0502    0.0000 N   0  0
    7.7423   -6.8111    0.0000 N   0  0
    0.7945   -6.6695    0.0000 N   0  0
    0.6932   -5.3133    0.0000 N   0  0
    6.5025   -6.1230    0.0000 N   0  0
    7.4134   -7.3982    0.0000 C   0  0
    1.2196   -7.3982    0.0000 C   0  0
    3.3651   -5.6372    0.0000 O   0  0
    3.9370   -4.9743    0.0000 O   0  0
    8.0965   -3.5220    0.0000 O   0  0
    8.1471   -4.5543    0.0000 O   0  0
    6.9428   -9.0630    0.0000 C   0  0
    1.7559   -9.3666    0.0000 C   0  0
    3.8205   -9.2604    0.0000 C   0  0
    2.9704   -3.6434    0.0000 N   0  0
    6.4823   -3.3398    0.0000 N   0  0
    6.3861   -8.0206    0.0000 N   0  0
    2.4745   -8.1218    0.0000 N   0  0
    7.8840   -8.0510    0.0000 O   0  0
    0.8754   -7.9953    0.0000 O   0  0
    2.0595   -7.3982    0.0000 C   0  0
    6.7252   -7.4134    0.0000 C   0  0
    3.1374   -8.8556    0.0000 O   0  0
    7.5500   -8.7543    0.0000 O   0  0
    1.7458  -10.2016    0.0000 O   0  0
    6.3709   -8.6987    0.0000 C   0  0
    2.4745   -8.9568    0.0000 C   0  0
    4.5087   -8.0914    0.0000 N   0  0
    4.4987   -8.8657    0.0000 C   0  0
    2.8945   -7.3982    0.0000 C   0  0
    6.1078   -7.3982    0.0000 C   0  0
   -0.1315   -5.2475    0.0000 C   0  0
    5.9813   -6.7707    0.0000 C   0  0
    6.9326   -9.7411    0.0000 O   0  0
    3.8155  -10.0853    0.0000 O   0  0
    1.0323   -8.9517    0.0000 O   0  0
    4.9085   -7.3982    0.0000 C   0  0
    4.1140   -7.3982    0.0000 C   0  0
  2  3  1  0
  3  6  1  0
  4  1  1  0
  5  4  1  0
  6 11  2  0
  7  2  1  0
  8  1  1  0
  9  1  2  0
 10 14  1  0
 11 15  1  0
 12  5  2  0
 13  9  1  0
 14  6  1  0
 15 31  1  0
 16 12  1  0
 17  8  2  0
 18  8  2  0
 19  7  2  0
 20  7  2  0
 21 35  1  0
 22 36  1  0
 23 38  1  0
 24  8  1  0
 25  7  1  0
 26 40  1  0
 27 30  1  0
 28 15  2  0
 29 16  2  0
 30 16  1  0
 31 26  1  0
 32 23  2  0
 33 21  2  0
 34 22  2  0
 35 26  1  0
 36 27  1  0
 37 47  1  0
 38 37  1  0
 39 27  1  0
 40 46  1  0
 41 13  1  0
 42 14  1  0
 43 21  1  0
 44 23  1  0
 45 22  1  0
 46 37  1  0
 47 39  1  0
 13  5  1  0
  2 10  2  0
M  END

><pIC50 value against TTDS00306>
9.39794000867204

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

  CDK    9/16/09,9:45

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.6414  -25.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481  -25.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711  -25.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911  -26.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791  -26.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570  -26.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933  -27.5872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028  -28.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183  -27.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686  -27.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286  -24.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331  -23.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137  -23.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571  -24.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865  -22.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -21.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717  -21.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981  -21.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143  -22.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835  -23.0713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419  -22.6783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952  -23.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872  -23.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969  -22.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195  -23.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229  -23.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080  -24.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386  -24.2932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494  -24.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510  -23.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288  -25.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690  -22.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613  -21.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429  -21.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717  -21.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346  -21.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832  -21.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914  -20.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242  -20.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390  -20.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 15 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 28  1  0  0  0  0 
 12 14  2  0  0  0  0 
 28 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
 28 30  2  0  0  0  0 
 13 15  2  0  0  0  0 
 28 31  2  0  0  0  0 
  3  4  2  0  0  0  0 
 23 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 35  2  0  0  0  0 
 34 36  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  1  0  0  0  0 
  7  9  2  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  1  0  0  0  0 
 19 13  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 34  1  0  0  0  0 
 36 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
5.30320691491826

><pIC50 value against TTDR01224>
5.36151074304536

$$$$

          11280715052D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.2292   -1.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2292   -4.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9292    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    2.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    1.3958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  1  1  0     0  0
 10 19  1  0     0  0
 11  3  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  2  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21  7  1  0     0  0
 22  5  2  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 20 10  2  0     0  0
 24 11  1  0     0  0
  8  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.50863830616573

$$$$

          11280715052D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.3292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -1.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0500   -4.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1875   -4.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6250   -4.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -2.3917    0.0000 Cl  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  3  2  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
  7  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.90308998699194

><pIC50 value against TTDR01224>
6.36451625318509

$$$$

  SciTegic01161211252D

 40 42  0  0  0  0            999 V2000
   10.8526  -14.7083    0.0000 C   0  0
   10.1384  -15.1204    0.0000 C   0  0
    9.4259  -14.7046    0.0000 O   0  0
    8.7115  -15.1173    0.0000 C   0  0  2  0  0  0
    7.9955  -14.6978    0.0000 O   0  0
    7.2833  -15.1070    0.0000 C   0  0  1  0  0  0
    7.2792  -15.9323    0.0000 C   0  0  2  0  0  0
    7.9936  -16.3469    0.0000 C   0  0  1  0  0  0
    8.7121  -15.9360    0.0000 C   0  0  1  0  0  0
    9.4259  -16.3498    0.0000 O   0  0
    6.5633  -16.3423    0.0000 O   0  0
    7.9910  -17.1719    0.0000 O   0  0
    6.5703  -14.6920    0.0000 C   0  0
    6.5732  -13.8670    0.0000 O   0  0
   11.5693  -15.1101    0.0000 N   0  0
   12.1783  -14.5535    0.0000 N   0  0
   11.8371  -13.8023    0.0000 N   0  0
   11.0173  -13.8948    0.0000 C   0  0
   12.2410  -13.0878    0.0000 C   0  0
   13.0671  -13.0829    0.0000 C   0  0
   13.4741  -12.3662    0.0000 C   0  0
   13.0561  -11.6538    0.0000 C   0  0
   12.2269  -11.6628    0.0000 C   0  0
   11.8236  -12.3800    0.0000 C   0  0
   13.4622  -10.9357    0.0000 S   0  0
   14.2872  -10.9284    0.0000 N   0  0
   13.4542  -10.1083    0.0000 O   0  0
   12.7417  -10.5208    0.0000 O   0  0
    5.8602  -13.4519    0.0000 C   0  0
    5.8631  -12.6270    0.0000 C   0  0
    5.1443  -13.8619    0.0000 O   0  0
    5.8503  -15.9273    0.0000 C   0  0
    5.1344  -16.3372    0.0000 C   0  0
    5.8532  -15.1023    0.0000 O   0  0
    7.2752  -17.5821    0.0000 C   0  0
    7.2726  -18.4071    0.0000 C   0  0
    6.5621  -17.1673    0.0000 O   0  0
    9.4244  -17.1748    0.0000 C   0  0
   10.1382  -17.5885    0.0000 C   0  0
    8.7093  -17.5860    0.0000 O   0  0
 19 20  2  0
  9 10  1  6
 20 21  1  0
  2  3  1  0
 21 22  2  0
  7 11  1  6
 22 23  1  0
  1  2  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
  8 12  1  1
 22 25  1  0
  4  3  1  1
 25 26  1  0
  6 13  1  1
 25 27  2  0
  4  5  1  0
 25 28  2  0
 13 14  1  0
 14 29  1  0
  1 15  1  0
 29 30  1  0
  4  9  1  0
 29 31  2  0
  5  6  1  0
 11 32  1  0
  6  7  1  0
 32 33  1  0
  7  8  1  0
 32 34  2  0
 15 16  2  0
 12 35  1  0
 16 17  1  0
 35 36  1  0
 17 18  1  0
 35 37  2  0
 18  1  2  0
 10 38  1  0
  8  9  1  0
 38 39  1  0
 38 40  2  0
M  END

><pIC50 value against TTDS00306>
7.33724216831843

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    3.2625    0.2625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.8000    1.0833    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542   -1.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5542    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.6000    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7792    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8250    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292    1.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5542    1.5083    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.9125    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
    4.6792   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20 25  1  0     0  0
 21 24  2  0     0  0
 22  6  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 14 17  1  0     0  0
 20  7  2  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.4917   -0.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1917    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.0750    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
   -2.7083    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458    0.7833    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.7833    0.7833    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 11  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14 17  2  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18 12  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
 14 18  1  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.7619538968712

><pIC50 value against TTDR01224>
6.41907502432438

$$$$

  CDK    9/16/09,10:8

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.3917   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -8.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -8.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -9.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -9.6736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -9.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115  -10.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -8.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -9.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -8.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -9.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389  -10.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861  -10.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219  -10.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435  -10.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272  -11.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905  -12.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654  -12.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854  -11.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -9.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -8.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -8.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -9.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -9.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -8.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -7.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -7.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -8.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -7.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -6.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -6.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -6.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260  -13.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 16 18  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  4  5  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 15 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 14 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 32  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 17 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
  7  9  2  0  0  0  0 
 22 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
6.4089353929735

$$$$

          11280715312D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.0792    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7167   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3292   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0792    0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6417   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -5.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  4  1  0     0  0
 11 18  1  0     0  0
 12  3  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 25  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18  6  2  0     0  0
 19 27  1  0     0  0
 20  5  2  0     0  0
 21  9  2  0     0  0
 22  2  2  0     0  0
 23  8  2  0     0  0
 24  8  1  0     0  0
 25 28  1  0     0  0
 26  5  1  0     0  0
 27 22  1  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 29 25  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

          11280714552D 1   1.00000     0.00000     0

 47 51  0     1  0            999 V2000
    8.5417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8292   -4.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7542   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0500   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9500   -3.0375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4250   -3.0250    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6625   -4.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1875   -4.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7250   -1.7250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7417   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0375   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8500   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2167   -2.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2000    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -0.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5625   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -4.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.9125    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9417   -3.9125    0.0000 H   0  0  0  0  0  0           0  0  0
    1.6542   -5.2250    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 11  1  0     0  0
 10  6  1  0     0  0
 11 20  1  0     0  0
 12  1  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 35  1  1     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25  3  2  0     0  0
 26  3  2  0     0  0
 27  4  2  0     0  0
 28  4  2  0     0  0
 29  3  1  0     0  0
 30  4  1  0     0  0
 31 14  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34 24  2  0     0  0
 35 36  1  0     0  0
 36 38  1  0     0  0
 15 37  1  1     0  0
 38 24  1  0     0  0
  6 39  1  1     0  0
 40 22  1  0     0  0
 41 40  1  0     0  0
  9 42  1  1     0  0
 41 43  1  6     0  0
 35 44  1  6     0  0
 11 45  1  6     0  0
 10 46  1  6     0  0
 14 47  1  1     0  0
  7  8  1  0     0  0
 21 10  1  0     0  0
 11 13  1  0     0  0
 19 14  1  0     0  0
 41 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
7.22914798835786

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    0.7667   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1208   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0250   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4000   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7333    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167    1.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3625   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7208    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  8  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.03151705144607

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.4250   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -4.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8042   -4.7375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2292   -4.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -4.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -0.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417    0.6833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.1167    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14 10  2  0     0  0
 15  5  2  0     0  0
 16  5  2  0     0  0
 17  9  1  0     0  0
 18  5  1  0     0  0
 19  9  2  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23  8  1  0     0  0
 24 10  1  0     0  0
 25 26  1  0     0  0
 26 24  2  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 20  1  0     0  0
  8  2  1  0     0  0
 11 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.65757731917779

><pIC50 value against TTDR01224>
7.74472749489669

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.0542   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7875    3.3708    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3417   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9625    3.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6125    3.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5000   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0833    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -3.2292    0.0000 Cl  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  8  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18 21  2  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22  6  2  0     0  0
 23  6  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 24 26  2  0     0  0
  7 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04095860767891

><pIC50 value against TTDR01224>
6.25963731050576

$$$$

          11280715222D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    3.2542   -0.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -0.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9792   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8042   -2.1292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6917   -3.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8292   -3.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2625   -4.1917    0.0000 F   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  6  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
  8  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8

><pIC50 value against TTDR01224>
8.52287874528034

$$$$

          11280714532D 1   1.00000     0.00000     0

 46 49  0     0  0            999 V2000
   12.2917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8875   -3.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9875   -3.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9292   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9417   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -2.8292    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9417   -2.8375    0.0000 S   0  0  0  0  0  0           0  0  0
   11.3750   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8917   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8792   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8125   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4875   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3875   -3.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -3.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2542   -3.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5750   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2917   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -4.5292    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  2  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 15  2  0     0  0
 11 36  2  0     0  0
 12  6  1  0     0  0
 13 22  1  0     0  0
 14 34  1  0     0  0
 15 25  1  0     0  0
 16  9  2  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20  4  2  0     0  0
 21 14  1  0     0  0
 22 26  1  0     0  0
 23 39  1  0     0  0
 24 40  1  0     0  0
 25 21  1  0     0  0
 26 16  1  0     0  0
 27  3  1  0     0  0
 28  4  1  0     0  0
 29 44  1  0     0  0
 30 33  1  0     0  0
 31 14  2  0     0  0
 32 13  2  0     0  0
 33 13  1  0     0  0
 34 29  1  0     0  0
 35 12  2  0     0  0
 36 42  1  0     0  0
 37 23  2  0     0  0
 38 24  2  0     0  0
 39 30  1  0     0  0
 40 29  1  0     0  0
 41 35  1  0     0  0
 42 25  2  0     0  0
 43 30  1  0     0  0
 44 43  1  0     0  0
 45 23  1  0     0  0
 46 24  1  0     0  0
  9 12  1  0     0  0
 26 41  2  0     0  0
 11 10  1  0     0  0
  5  2  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.48148606012211

$$$$

  SciTegic01161211222D

 12 12  0  0  0  0            999 V2000
   -1.5054   -4.0579    0.0000 C   0  0
   -1.5066   -4.8852    0.0000 C   0  0
   -0.7918   -5.2979    0.0000 C   0  0
   -0.0755   -4.8847    0.0000 C   0  0
   -0.0784   -4.0543    0.0000 C   0  0
   -0.7936   -3.6451    0.0000 C   0  0
   -0.7961   -2.8202    0.0000 C   0  0
   -0.0830   -2.4056    0.0000 N   0  0
    0.6326   -2.8160    0.0000 S   0  0
    1.3459   -2.4013    0.0000 N   0  0
    0.2125   -3.5246    0.0000 O   0  0
    1.0374   -3.5246    0.0000 O   0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
M  END

><pIC50 value against TTDS00306>
6.9100948885606

><pIC50 value against TTDR01224>
6.87614835903291

$$$$

  CDK    9/16/09,10:1

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2561   -9.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -8.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -8.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -7.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -9.3690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -9.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823  -10.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -8.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -7.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -7.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -7.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202   -7.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -8.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -6.3956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -6.3913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -9.2507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -9.2472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
 10 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  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  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 19 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 21 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 22 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
8.14266750356873

$$$$

          11280714552D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
   11.1292   -0.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1500   -0.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1500   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -0.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9292   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3125   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9375    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.1208    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8917   -2.5375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0042   -3.8167    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11 29  1  1     0  0
 12  1  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 27  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22  1  2  0     0  0
 23  1  2  0     0  0
 24  1  1  0     0  0
 25  8  1  0     0  0
 26 12  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
  7 31  1  6     0  0
 10 32  1  6     0  0
 33 21  1  0     0  0
 34 18  1  0     0  0
  2 35  1  1     0  0
 36 19  1  0     0  0
 37 36  1  0     0  0
  4 38  1  1     0  0
 37 39  1  6     0  0
 29 40  1  6     0  0
  3 41  1  6     0  0
  5 42  1  6     0  0
  8 43  1  1     0  0
 17 18  2  0     0  0
 15  5  1  0     0  0
  3  6  1  0     0  0
 14  8  1  0     0  0
 37 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.08618614761628

><pIC50 value against TTDR01224>
6.01322826573375

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    4.1917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.0708    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8542   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0083    0.0583    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  2  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11 16  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  3  6  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.50863830616573

><pIC50 value against TTDR01224>
6.50863830616573

$$$$

  SciTegic01161211213D

 24 25  0  0  0  0            999 V2000
    0.3538    0.3532    0.0000 C   0  0
    0.1122    1.1423    0.0000 N   0  0
   -0.7105    1.1551    0.0000 N   0  0
   -0.9769    0.3767    0.0000 C   0  0
   -0.3188   -0.1172    0.0000 S   0  0
    1.0638   -0.0541    0.0000 S   0  0
    1.7743   -0.4654    0.0000 N   0  0
    1.4746    0.6588    0.0000 O   0  0
    0.6507   -0.7655    0.0000 O   0  0
   -1.6954   -0.0291    0.0000 N   0  0
   -2.4039    0.3890    0.0000 S   0  0
   -3.1206    0.8020    0.0000 C   0  0
   -1.9894    1.0998    0.0000 O   0  0
   -2.8145   -0.3239    0.0000 O   0  0
   -3.1185    1.6302    0.0000 C   0  0
   -3.8344    2.0430    0.0000 C   0  0
   -4.5513    1.6287    0.0000 C   0  0
   -4.5479    0.7973    0.0000 C   0  0
   -3.8315    0.3882    0.0000 C   0  0
   -3.8281   -0.4345    0.0000 F   0  0
   -2.4056    2.0408    0.0000 F   0  0
   -3.8348    2.8657    0.0000 F   0  0
   -5.2648    2.0385    0.0000 F   0  0
   -5.2586    0.3829    0.0000 F   0  0
 11 12  1  0
  1  6  1  0
 11 13  2  0
  1  2  2  0
 11 14  2  0
  6  7  1  0
 12 15  2  0
  2  3  1  0
 15 16  1  0
  6  8  2  0
 16 17  2  0
  3  4  2  0
 17 18  1  0
  6  9  2  0
 18 19  2  0
 19 12  1  0
  4  5  1  0
 19 20  1  0
  4 10  1  0
 15 21  1  0
  5  1  1  0
 16 22  1  0
 10 11  1  0
 17 23  1  0
 18 24  1  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

  SciTegic11101117232D

  5  4  0  0  0  0            999 V2000
   -3.4512  -22.4729    0.0000 S   0  0
   -3.0384  -21.7579    0.0000 O   0  0
   -3.8640  -21.7579    0.0000 O   0  0
   -4.1653  -22.8819    0.0000 N   0  0
   -2.7354  -22.8819    0.0000 O   0  0
  2  1  1  0
  1  3  2  0
  4  1  2  0
  1  5  1  0
M  END

><pIC50 value against TTDS00306>
9.4089353929735

><pIC50 value against TTDR01224>
10.698970004336

$$$$

  CDK    5/12/10,14:52

 21 22  0  0  0  0  0  0  0  0999 V2000
   17.0265  -18.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4438  -18.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2690  -18.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6863  -19.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6769  -18.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5114  -19.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8968  -20.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7207  -20.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1577  -19.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7648  -18.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9420  -18.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9826  -19.5496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3724  -20.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7928  -19.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8260  -18.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4381  -17.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0215  -16.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1955  -16.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7877  -17.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067  -18.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4593  -20.8963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  1 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.23657200643706

><pIC50 value against TTDR01224>
7.21467016498923

$$$$

          11280714532D 1   1.00000     0.00000     0

 47 48  0     0  0            999 V2000
   11.2417   -3.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2417   -4.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9417   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -4.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3125   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3792   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1417   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1417   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.3542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.2417    0.0000 C   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
   10.7417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 23  1  0     0  0
  4 11  1  0     0  0
  5 32  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 35  1  0     0  0
 12  3  1  0     0  0
 13 27  1  0     0  0
 14 28  1  0     0  0
 15 34  1  0     0  0
 16  1  1  0     0  0
 17  2  1  0     0  0
 18 38  1  0     0  0
 19 22  1  0     0  0
 20  4  2  0     0  0
 21  3  2  0     0  0
 22  4  1  0     0  0
 23 18  1  0     0  0
 24 14  2  0     0  0
 25 13  2  0     0  0
 26 15  2  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 42  1  0     0  0
 30  6  1  0     0  0
 31 44  2  0     0  0
 32 45  1  0     0  0
 33  6  2  0     0  0
 34 29  1  0     0  0
 35 47  2  0     0  0
 36 12  1  0     0  0
 37 19  1  0     0  0
 38 43  1  0     0  0
 39 14  1  0     0  0
 40 15  1  0     0  0
 41 13  1  0     0  0
 42 37  1  0     0  0
 43 29  1  0     0  0
 44 36  1  0     0  0
 45 36  2  0     0  0
 46 30  2  0     0  0
 47 33  1  0     0  0
 35 46  1  0     0  0
  5 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.33724216831843

><pIC50 value against TTDR01224>
6.41341269532825

$$$$

          11280715432D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    1.0792   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8125    0.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0875   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2125   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4083    0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 15  1  0     0  0
 17 15  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
6.57348873863543

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    0.7750   -7.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2542   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -5.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   10.1750   -6.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3792   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4875   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0167   -6.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -7.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4917   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2917   -7.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -5.5792    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  2  0     0  0
  5 18  1  0     0  0
  6 16  1  0     0  0
  7 17  1  0     0  0
  8 22  1  0     0  0
  9  1  1  0     0  0
 10 19  1  0     0  0
 11 32  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21  2  1  0     0  0
 22 29  1  0     0  0
 23  5  1  0     0  0
 24  7  1  0     0  0
 25  6  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
 29 34  1  0     0  0
 30 38  1  0     0  0
 31 35  1  0     0  0
 32 36  1  0     0  0
 33 10  1  0     0  0
 34 28  1  0     0  0
 35 33  1  0     0  0
 36 30  1  0     0  0
 37 31  1  0     0  0
 38 37  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2518119729938

><pIC50 value against TTDR01224>
6.36653154442041

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    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  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
  7  8  2  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.44369749923271

><pIC50 value against TTDR01224>
7.04575749056067

$$$$

          11280714522D 1   1.00000     0.00000     0

 49 50  0     0  0            999 V2000
   11.1542   -2.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1500   -3.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6625   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0792   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7000   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8500   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0500   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0500   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5625   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.9667    0.0000 I   0  0  0  0  0  0           0  0  0
    2.1625   -1.8542    0.0000 I   0  0  0  0  0  0           0  0  0
    5.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 28  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 33  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 31  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  2  2  0     0  0
 19 37  1  0     0  0
 20 38  1  0     0  0
 21 40  1  0     0  0
 22  1  1  0     0  0
 23  2  1  0     0  0
 24 43  1  0     0  0
 25 32  1  0     0  0
 26  8  2  0     0  0
 27  7  2  0     0  0
 28 30  2  0     0  0
 29  4  1  0     0  0
 30 11  1  0     0  0
 31 29  2  0     0  0
 32  8  1  0     0  0
 33 24  1  0     0  0
 34 19  2  0     0  0
 35 21  2  0     0  0
 36 20  2  0     0  0
 37 24  1  0     0  0
 38 25  1  0     0  0
 39 49  1  0     0  0
 40 39  1  0     0  0
 41 14  1  0     0  0
 42 13  1  0     0  0
 43 48  1  0     0  0
 44 25  1  0     0  0
 45 20  1  0     0  0
 46 21  1  0     0  0
 47 19  1  0     0  0
 48 39  1  0     0  0
 49 44  1  0     0  0
 14 12  2  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
7.15490195998574

$$$$

          11280714492D 1   1.00000     0.00000     0

 38 38  0     0  0            999 V2000
    5.7750   -2.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0542   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -1.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3292   -3.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9375   -0.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6125   -3.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -0.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9000   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6375   -1.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1917   -2.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3542   -1.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9125   -2.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0792   -1.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7500   -3.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9167   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -2.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8000   -0.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9000   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3542   -1.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5167   -0.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1917   -2.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292   -4.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1792    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3792   -0.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0750   -1.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2417    0.1958    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.2042    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  5  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 35  2  0     0  0
 13  8  2  0     0  0
 14  8  2  0     0  0
 15  2  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  9  2  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30  8  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 37  2  0     0  0
 35 38  1  0     0  0
 36 11  1  0     0  0
 37 36  1  0     0  0
 38 36  2  0     0  0
 12 34  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.18045606445813

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

          11280715242D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    7.5417   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9792   -5.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4000   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7000   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -6.2625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1042   -5.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3917   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  4  2  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15 18  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18 23  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21 10  2  0     0  0
 22 15  2  0     0  0
 23 10  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

  SciTegic06011109532D

 16 16  0  0  0  0            999 V2000
   11.8162   -8.1801    0.0000 C   0  0  2  0  0  0
   11.8162   -9.0052    0.0000 C   0  0  1  0  0  0
   12.5289   -9.4157    0.0000 C   0  0  1  0  0  0
   13.2415   -9.0052    0.0000 C   0  0  2  0  0  0
   13.2415   -8.1801    0.0000 C   0  0
   12.5289   -7.7656    0.0000 O   0  0
   13.9578   -7.7717    0.0000 O   0  0
   13.9560   -9.4208    0.0000 O   0  0
   12.5289  -10.2408    0.0000 O   0  0
   11.1018   -9.4208    0.0000 O   0  0
   11.1000   -7.7717    0.0000 C   0  0
   11.0975   -6.9467    0.0000 O   0  0
   10.3813   -6.5342    0.0000 S   0  0
   10.3789   -5.7091    0.0000 N   0  0
    9.5774   -6.7456    0.0000 O   0  0
   10.1620   -7.3302    0.0000 O   0  0
  4  8  1  6
  1  6  1  0
  3  9  1  1
  2  3  1  0
  2 10  1  1
  3  4  1  0
  1 11  1  1
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
 13 15  2  0
  1  2  1  0
 13 16  2  0
M  END

><pIC50 value against TTDS00306>
7.03151705144607

><pIC50 value against TTDR01224>
5.34678748622466

$$$$

          11280715482D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    6.0167   -7.4667    0.0000 Zn  0  0  0  0  0  0           0  0  0
    7.5042   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -6.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4542   -8.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1625   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917  -12.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3375   -2.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3292   -6.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -8.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -6.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -9.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0167   -8.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.5875   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125  -12.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667  -12.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792  -13.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917  -11.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292  -11.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542  -10.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 14  1  0     0  0
  7 15  1  0     0  0
  8 20  1  0     0  0
  9 21  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 34  2  0     0  0
 21 37  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 12  2  0     0  0
 26  8  2  0     0  0
 27  8  2  0     0  0
 28  9  2  0     0  0
 29  9  2  0     0  0
 30  5  1  0     0  0
 31  4  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 45  1  0     0  0
 35 42  2  0     0  0
 36 43  2  0     0  0
 37 44  1  0     0  0
 38 40  1  0     0  0
 39 41  1  0     0  0
 40 31  1  0     0  0
 41 30  1  0     0  0
 42 39  1  0     0  0
 43 38  1  0     0  0
 44 38  2  0     0  0
 45 39  2  0     0  0
 46 13  2  0     0  0
 47 12  1  0     0  0
 48 25  1  0     0  0
 49 24  2  0     0  0
 50 47  2  0     0  0
 51 46  1  0     0  0
 52 51  2  0     0  0
 53 50  1  0     0  0
 11  6  1  0     0  0
  7 10  1  0     0  0
 25 19  1  0     0  0
 18 24  1  0     0  0
 20 35  1  0     0  0
 21 36  1  0     0  0
 48 53  2  0     0  0
 49 52  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.56863623584101

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280714592D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    3.7000   -1.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7000   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.8875    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  2  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7 14  2  0     0  0
  8 16  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11  8  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16  4  1  0     0  0
 17  8  1  0     0  0
 15  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.07058107428571

><pIC50 value against TTDR01224>
6.30102999566398

$$$$

          11280714532D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    1.3917   -4.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9125   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2167   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4917   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2125   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -4.9917    0.0000 O   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
    2.4167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -5.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5375   -5.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -4.9917    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  2  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8 13  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15  7  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  5  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.09151498112135

><pIC50 value against TTDR01224>
5.75448733218585

$$$$

          11280715292D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    3.9875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -6.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5167   -6.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5667   -5.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4542   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7750   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1750   -5.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3167   -6.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042   -6.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125   -6.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7542   -6.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1500   -6.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8000   -4.6542    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  2  2  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16  9  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
  8  2  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.61978875828839

><pIC50 value against TTDR01224>
5.69897000433602

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
   -0.5128    2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    4.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    3.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    3.2632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    3.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -0.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
8.48148606012211

><pIC50 value against TTDR01224>
8.04575749056067

$$$$

          11280715472D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.6917    1.2333    0.0000 B   0  0  0  0  0  0           0  0  0
    8.6542   -3.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9417    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667    1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125    2.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2750    2.4958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6542   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    1.7083    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  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9 21  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13 18  2  0     0  0
 14  2  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 24  1  0     0  0
 21 25  2  0     0  0
 22 10  1  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
 26  6  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  5  1  0     0  0
  6  5  1  0     0  0
 19 13  1  0     0  0
 20  9  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.26760624017703

><pIC50 value against TTDR01224>
7.16115090926274

$$$$

  SciTegic01161211222D

 26 28  0  0  0  0            999 V2000
   11.9707   -2.7900    0.0000 C   0  0
   11.9696   -3.6169    0.0000 C   0  0
   12.6839   -4.0295    0.0000 C   0  0
   13.3999   -3.6164    0.0000 C   0  0
   12.6821   -2.3775    0.0000 C   0  0
   13.4024   -2.7852    0.0000 C   0  0
   14.1117   -2.3675    0.0000 C   0  0
   14.1069   -1.5405    0.0000 C   0  0
   13.3866   -1.1328    0.0000 C   0  0
   12.6711   -1.5522    0.0000 O   0  0
   14.8287   -2.7746    0.0000 O   0  0
   14.8180   -1.1230    0.0000 C   0  0
   15.5350   -1.5302    0.0000 N   0  0
   16.2460   -1.1128    0.0000 C   0  0
   16.9630   -1.5199    0.0000 C   0  0
   17.6741   -1.1026    0.0000 C   0  0
   18.3909   -1.5141    0.0000 C   0  0
   19.1015   -1.0974    0.0000 C   0  0
   19.0960   -0.2720    0.0000 C   0  0
   18.3740    0.1349    0.0000 C   0  0
   17.6664   -0.2841    0.0000 C   0  0
   19.8066    0.1463    0.0000 S   0  0
   20.5240   -0.2598    0.0000 N   0  0
   19.2179    0.7371    0.0000 O   0  0
   20.3880    0.7371    0.0000 O   0  0
   12.6837   -4.8540    0.0000 C   0  0
  2  3  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  4  6  2  0
 15 16  1  0
  5  1  2  0
 16 17  2  0
  5 10  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  7 11  2  0
 22 24  2  0
 22 25  2  0
  8 12  1  0
  3 26  1  0
M  END

><pIC50 value against TTDS00306>
7.22184874961636

><pIC50 value against TTDR01224>
7.52287874528034

$$$$

          11280715422D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.0167   -2.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7292  -11.6250    0.0000 N   0  3  0  0  0  0           0  0  0
    2.5875   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -8.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -9.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292  -12.4500    0.0000 O   0  5  0  0  0  0           0  0  0
    1.8667   -9.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417  -11.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -7.4917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0167   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -7.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -9.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542  -10.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -9.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 16  2  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 18  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  2  2  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 11  1  0     0  0
 16 28  1  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21  6  1  0     0  0
 22  6  2  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 21  2  0     0  0
 26 24  2  0     0  0
 27  5  1  0     0  0
 28 30  1  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 26 25  1  0     0  0
  7 17  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDS00306>
7.85387196432176

><pIC50 value against TTDR01224>
6.94692155651658

$$$$

  CDK    9/16/09,9:49

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.5581  -24.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644  -24.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449  -25.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153  -25.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112  -24.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372  -24.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864  -24.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915  -25.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114  -25.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253  -24.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141  -24.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893  -24.7509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186  -24.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864  -25.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875  -23.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298  -23.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895  -24.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482  -23.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484  -22.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842  -22.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288  -22.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067  -22.2847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.39469495385889

><pIC50 value against TTDR01224>
5.33724216831843

$$$$

  Mrv0541 04051115152D          

 13 12  0  0  0  0            999 V2000
   -1.2498   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.1235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  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
M  END

><pIC50 value against TTDS00306>
8.58502665202918

><pIC50 value against TTDR01224>
8.45593195564972

$$$$

          11280714542D 1   1.00000     0.00000     0

 47 51  0     1  0            999 V2000
    9.0125   -1.9792    0.0000 S   0  0  3  0  0  0           0  0  0
   11.1292   -0.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1500   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -2.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9417    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3125   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9375    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7625   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.1208    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167    1.1625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4167    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
    3.8917   -2.5375    0.0000 H   0  0  0  0  0  0           0  0  0
    2.0042   -3.8167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5 17  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16 18  2  0     0  0
 17 33  1  1     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22  7  1  0     0  0
 23 17  1  0     0  0
 24 19  1  0     0  0
 25  1  2  0     0  0
 26  1  2  0     0  0
 27  2  2  0     0  0
 28  2  2  0     0  0
 29  2  1  0     0  0
 30  1  1  0     0  0
 31 13  1  0     0  0
 32 24  2  0     0  0
 33 34  1  0     0  0
 34 38  1  0     0  0
 35 16  1  0     0  0
 12 36  1  6     0  0
 15 37  1  6     0  0
 38 24  1  0     0  0
  5 39  1  1     0  0
 40 22  1  0     0  0
 41 40  1  0     0  0
  7 42  1  1     0  0
 41 43  1  6     0  0
 33 44  1  6     0  0
  6 45  1  6     0  0
  8 46  1  6     0  0
 13 47  1  1     0  0
  4 16  1  0     0  0
 21  8  1  0     0  0
  6  9  1  0     0  0
 20 13  1  0     0  0
 41 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2518119729938

><pIC50 value against TTDR01224>
6.39794000867204

$$$$

  SciTegic01161211233D

 27 29  0  0  0  0            999 V2000
   13.5083  -14.9266    0.0000 C   0  0
   13.5061  -15.7516    0.0000 C   0  0
   14.2209  -16.1660    0.0000 C   0  0
   14.9378  -15.7554    0.0000 C   0  0
   14.9400  -14.9304    0.0000 C   0  0
   14.2253  -14.5160    0.0000 C   0  0
   11.3572  -18.6347    0.0000 C   0  0
   11.3551  -19.4597    0.0000 C   0  0
   12.0657  -19.8741    0.0000 C   0  0
   12.0700  -18.2241    0.0000 C   0  0
   12.7848  -18.6385    0.0000 C   0  0
   12.7826  -19.4635    0.0000 C   0  0
   13.4932  -19.8778    0.0000 O   0  0
   14.2102  -19.4672    0.0000 C   0  0
   14.2124  -18.6422    0.0000 C   0  0
   13.4976  -18.2278    0.0000 C   0  0
   14.9250  -19.8816    0.0000 O   0  0
   13.4998  -17.4028    0.0000 C   0  0
   12.7892  -16.9885    0.0000 C   0  0
   12.0722  -17.3991    0.0000 O   0  0
   10.6392  -19.8697    0.0000 O   0  0
    9.9261  -19.4547    0.0000 C   0  0
   14.2274  -13.6910    0.0000 S   0  0
   14.2228  -12.8655    0.0000 N   0  0
   15.0524  -13.6898    0.0000 O   0  0
   13.4024  -13.6928    0.0000 O   0  0
   12.7913  -16.1635    0.0000 N   0  0
  1  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  2  3  2  0
  6 23  1  0
  3  4  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
  5  6  1  0
 23 26  2  0
  6  1  2  0
 19 27  1  0
 27  2  1  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.0268721464003

$$$$

          11280715082D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.6750   -1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3917   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0875   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0875    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.8417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3958   -0.0417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4750   -3.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0083   -0.3417    0.0000 F   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  6  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 11  2  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  4  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
  2  8  2  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.15490195998574

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    3.5375    2.2458    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -1.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4625    1.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8250   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  4  9  1  1     0  0
 10  8  1  0     0  0
 11 10  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 21  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17  2  2  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23  6  1  0     0  0
 22 14  2  0     0  0
  5 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.39794000867204

><pIC50 value against TTDR01224>
6.56863623584101

$$$$

          11280715232D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 31  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.93554201077308

><pIC50 value against TTDR01224>
6.74472749489669

$$$$

  SciTegic01161211252D

 37 38  0  0  0  0            999 V2000
   -0.0264  -17.3068    0.0000 C   0  0
   -0.0276  -18.1342    0.0000 C   0  0
    0.6871  -18.5469    0.0000 C   0  0
    1.4036  -18.1337    0.0000 C   0  0
    1.4007  -17.3032    0.0000 C   0  0
    0.6853  -16.8941    0.0000 C   0  0
   -0.7409  -16.8946    0.0000 C   0  0
   -1.4553  -17.3071    0.0000 N   0  0
    2.1186  -18.5450    0.0000 S   0  0
    2.8324  -18.1314    0.0000 N   0  0
    1.6999  -19.2567    0.0000 O   0  0
    2.5248  -19.2567    0.0000 O   0  0
   -2.1697  -16.8949    0.0000 S   0  0
   -2.8841  -17.3075    0.0000 C   0  0  2  0  0  0
   -3.6000  -16.8881    0.0000 O   0  0
   -4.3121  -17.2972    0.0000 C   0  0  1  0  0  0
   -4.3162  -18.1225    0.0000 C   0  0  1  0  0  0
   -3.6019  -18.5369    0.0000 C   0  0  1  0  0  0
   -2.8835  -18.1262    0.0000 C   0  0  1  0  0  0
   -2.1698  -18.5398    0.0000 O   0  0
   -5.0321  -18.5324    0.0000 O   0  0
   -3.6045  -19.3619    0.0000 O   0  0
   -5.0252  -16.8822    0.0000 C   0  0
   -5.7450  -18.1174    0.0000 C   0  0
   -6.4629  -18.5273    0.0000 C   0  0
   -5.7421  -17.2925    0.0000 O   0  0
   -4.3202  -19.7721    0.0000 C   0  0
   -4.3228  -20.5970    0.0000 C   0  0
   -5.0334  -19.3574    0.0000 O   0  0
   -2.1712  -19.3648    0.0000 C   0  0
   -1.4575  -19.7785    0.0000 C   0  0
   -2.8864  -19.7760    0.0000 O   0  0
   -5.0222  -16.0572    0.0000 O   0  0
   -5.8537  -16.8778    0.0000 O   0  0
   -4.3063  -15.6474    0.0000 C   0  0
   -1.7623  -16.1778    0.0000 O   0  0
   -2.5873  -16.1778    0.0000 O   0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  6
  9 10  1  0
 17 21  1  1
  2  3  1  0
 18 22  1  1
  9 11  2  0
 16 23  1  1
  5  6  2  0
 21 24  1  0
  9 12  2  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
  8 13  1  0
 22 27  1  0
  1  2  2  0
 27 28  1  0
 14 13  1  1
 27 29  2  0
 14 15  1  0
 20 30  1  0
  1  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
  7  8  1  0
 23 33  1  0
 23 34  2  0
  4  9  1  0
 33 35  1  0
 14 19  1  0
 13 36  2  0
 15 16  1  0
 13 37  2  0
M  END

><pIC50 value against TTDS00306>
7.18177410638604

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

          11280714582D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    2.9167   -1.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -3.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6375   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -2.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5167   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -2.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0042   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -5.1625    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  9  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10 20  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 14  1  0     0  0
  8 14  1  1     0  0
 15 13  1  0     0  0
 16  2  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 15  2  0     0  0
 20 13  2  0     0  0
 21  1  1  0     0  0
 22  3  2  0     0  0
 23  4  2  0     0  0
 11 24  1  6     0  0
 25 12  2  0     0  0
 26 27  1  0     0  0
 27 16  2  0     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  9 26  2  0     0  0
 10 19  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.42021640338319

><pIC50 value against TTDR01224>
7.56863623584101

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.6375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.2958    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9792    0.5208    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3042    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5625   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -0.3042    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7500    0.4208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1667    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8750   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958    0.7833    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10 20  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15  8  2  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
  6  4  2  0     0  0
 10 19  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.72124639904717

><pIC50 value against TTDR01224>
8.14874165128093

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    1.8000   -3.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3167   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -4.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5792   -4.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3875   -4.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9000   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4250   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5 12  1  0     0  0
  6 18  1  0     0  0
  7 19  1  0     0  0
  8 20  1  0     0  0
  9  1  1  0     0  0
 10 17  1  0     0  0
 11 23  1  0     0  0
 12 25  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  6  2  0     0  0
 16  8  2  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
 21  2  2  0     0  0
 22  2  1  0     0  0
 23 24  1  0     0  0
 24 10  1  0     0  0
 25 26  1  0     0  0
 26 30  1  0     0  0
 27  6  1  0     0  0
 28  8  1  0     0  0
 29  7  1  0     0  0
 30 22  2  0     0  0
 31 21  1  0     0  0
 26 31  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.2839966563652

><pIC50 value against TTDR01224>
6.04575749056067

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   15.9146  -23.7323    0.0000 C   0  0
   15.9134  -24.5601    0.0000 N   0  0
   16.6286  -24.9731    0.0000 C   0  0
   17.3454  -24.5596    0.0000 C   0  0
   17.3425  -23.7287    0.0000 C   0  0
   16.6268  -23.3193    0.0000 C   0  0
   18.0608  -24.9712    0.0000 S   0  0
   18.7750  -24.5573    0.0000 N   0  0
   17.6418  -25.6832    0.0000 O   0  0
   18.4672  -25.6832    0.0000 O   0  0
   18.0558  -23.3133    0.0000 N   0  0
   18.7722  -23.7233    0.0000 N   0  0
   19.4854  -23.3079    0.0000 C   0  0
   20.2002  -23.7213    0.0000 S   0  0
   20.1889  -22.0705    0.0000 S   0  0
   19.4791  -22.4876    0.0000 N   0  0
   20.9103  -22.4803    0.0000 C   0  0
   20.9117  -23.3053    0.0000 C   0  0
   21.6257  -23.7148    0.0000 C   0  0
   22.3388  -23.3004    0.0000 C   0  0
   22.3334  -22.4723    0.0000 C   0  0
   21.6188  -22.0666    0.0000 C   0  0
   23.0453  -22.0547    0.0000 C   0  0
   23.0555  -23.7098    0.0000 Cl  0  0
   19.7679  -21.3520    0.0000 O   0  0
   20.5933  -21.3520    0.0000 O   0  0
   23.7552  -21.6354    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
 14 18  1  0
  4  7  1  0
 17 15  1  0
  3  4  2  0
 15 16  1  0
 16 13  2  0
  7  8  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
  5 11  1  0
 21 23  1  0
  5  6  2  0
 20 24  1  0
 11 12  1  0
 15 25  2  0
  6  1  1  0
 15 26  2  0
 12 13  1  0
 23 27  3  0
M  END

><pIC50 value against TTDS00306>
7.05403929642243

><pIC50 value against TTDR01224>
7.10790539730952

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    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 14  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
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.66154350639539

><pIC50 value against TTDR01224>
5.6345120151091

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   -2.9551  -19.1262    0.0000 C   0  0
   -3.6708  -18.7155    0.0000 N   0  0
   -4.3852  -19.1308    0.0000 C   0  0
   -4.3845  -19.9572    0.0000 N   0  0
   -2.2403  -17.8847    0.0000 C   0  0
   -2.2403  -18.7103    0.0000 N   0  0
   -1.5313  -19.1210    0.0000 C   0  0
   -0.8182  -18.7103    0.0000 C   0  0
   -0.8182  -17.8847    0.0000 C   0  0
   -1.5313  -17.4698    0.0000 C   0  0
   -0.1016  -17.4761    0.0000 O   0  0
   -0.1034  -19.1262    0.0000 S   0  0
    0.6128  -18.7123    0.0000 N   0  0
   -0.5185  -19.8387    0.0000 O   0  0
    0.3070  -19.8387    0.0000 O   0  0
   -3.4930  -21.1703    0.0000 N   0  0
   -2.6734  -21.2544    0.0000 C   0  0
   -2.3415  -20.5006    0.0000 N   0  0
   -2.9519  -19.9533    0.0000 C   0  0
   -3.6652  -20.3646    0.0000 C   0  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  9 11  2  0
  8 12  1  0
  2  3  2  0
 12 13  1  0
  1  2  1  0
 12 14  2  0
  3  4  1  0
 12 15  2  0
  6  1  1  0
 19 20  1  0
  4 20  2  0
 19  1  2  0
 17 18  2  0
  5 10  2  0
  6  7  1  0
  7  8  2  0
 16 17  1  0
 18 19  1  0
 20 16  1  0
M  END

><pIC50 value against TTDS00306>
7.02227639471115

><pIC50 value against TTDR01224>
5.73754891026957

$$$$

  SciTegic12011114242D

 22 24  0  0  0  0            999 V2000
    5.7520  -10.0716    0.0000 C   0  0
    5.7508  -10.8976    0.0000 N   0  0
    6.4645  -11.3099    0.0000 C   0  0
    6.4627   -9.6595    0.0000 C   0  0
    7.1770  -10.0679    0.0000 C   0  0
    7.1804  -10.8951    0.0000 C   0  0
    7.8945  -11.3035    0.0000 S   0  0
    8.6097  -10.8892    0.0000 N   0  0
    7.8877   -9.6492    0.0000 N   0  0
    8.6040  -10.0596    0.0000 C   0  0
    9.3138   -9.6468    0.0000 C   0  0
    9.3133   -8.8218    0.0000 C   0  0
    8.5971   -8.4113    0.0000 C   0  0
    7.8811   -8.8258    0.0000 C   0  0
    7.4757  -12.0144    0.0000 O   0  0
    8.2994  -12.0144    0.0000 O   0  0
   10.0259   -8.4085    0.0000 O   0  0
   10.7401   -8.8191    0.0000 C   0  0
   10.0279  -10.0574    0.0000 S   0  0
   10.0294  -10.8811    0.0000 N   0  0
   10.2381   -9.2562    0.0000 O   0  0
   10.8496  -10.0550    0.0000 O   0  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1  2  2  0
  7 15  2  0
  5  9  1  0
  7 16  2  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 17 18  1  0
  8 10  1  0
 11 19  1  0
  9 10  1  0
 19 20  1  0
  5  4  2  0
 19 21  2  0
  4  1  1  0
 19 22  2  0
M  END

><pIC50 value against TTDS00306>
7.04575749056067

><pIC50 value against TTDR01224>
7.05060999335509

$$$$

          11280715152D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    7.7417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5542   -3.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1375   -3.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3917   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3875   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.8000    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  1  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10 15  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  3  2  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
  8  5  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.33724216831843

><pIC50 value against TTDR01224>
7.34678748622466

$$$$

          11280715442D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -0.6833    2.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4625   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5083    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417    2.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833    3.2708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3833    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.3708    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 18  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 19 15  2  0     0  0
  7  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.55595520408192

><pIC50 value against TTDR01224>
6.98716277529483

$$$$

  SciTegic12011113442D

 28 28  0  0  0  0            999 V2000
   13.8875   -0.3667    0.0000 O   0  0
   13.4792    0.3458    0.0000 S   0  0
   13.0663   -0.3640    0.0000 O   0  0
   12.7673    0.7570    0.0000 N   0  0
   12.7673   -0.8980    0.0000 O   0  0
   11.3333   -1.7256    0.0000 O   0  0
    9.9034   -0.8981    0.0000 O   0  0
   11.3332    0.7570    0.0000 O   0  0
   12.0544    0.3453    0.0000 C   0  0  2  0  0  0
   12.0544   -0.4822    0.0000 C   0  0  1  0  0  0
   11.3332   -0.8981    0.0000 C   0  0  2  0  0  0
   10.6205   -0.4823    0.0000 C   0  0  2  0  0  0
   10.6205    0.3452    0.0000 C   0  0  1  0  0  0
    9.9034    0.7569    0.0000 C   0  0
    9.9014    1.5819    0.0000 O   0  0
    9.1860    1.9926    0.0000 C   0  0
    9.1840    2.8176    0.0000 O   0  0
    8.4725    1.5784    0.0000 C   0  0
    9.1882   -0.4870    0.0000 C   0  0
    8.4745   -0.9009    0.0000 C   0  0
    9.1866    0.3380    0.0000 O   0  0
   10.6189   -2.1382    0.0000 C   0  0
    9.9044   -1.7258    0.0000 C   0  0
   10.6190   -2.9632    0.0000 O   0  0
   12.7636   -1.7230    0.0000 C   0  0
   13.4762   -2.1387    0.0000 C   0  0
   12.0473   -2.1323    0.0000 O   0  0
   14.1962    0.7571    0.0000 N   0  0
  3  2  2  0
 14 15  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
 13  8  1  0
 16 18  1  0
  8  9  1  0
  7 19  1  0
  9 10  1  0
 19 20  1  0
 10 11  1  0
 19 21  2  0
 11 12  1  0
  6 22  1  0
 12 13  1  0
 22 23  1  0
 13 14  1  1
 22 24  2  0
  9  4  1  1
  5 25  1  0
 10  5  1  6
 25 26  1  0
 11  6  1  1
 25 27  2  0
  4  2  1  0
 12  7  1  1
  2 28  1  0
M  END

><pIC50 value against TTDS00306>
7.11918640771921

><pIC50 value against TTDR01224>
5.06363708040226

$$$$

          11280715072D 1   1.00000     0.00000     0

 40 42  0     0  0            999 V2000
    8.9042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    9.6625    0.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7417   -0.1542    0.0000 S   0  0  0  0  0  0           0  0  0
    7.9250   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -0.9667    0.0000 N   0  3  0  0  0  0           0  0  0
    7.5167   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1917    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -4.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5875    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0667    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -4.7750    0.0000 O   0  5  0  0  0  0           0  0  0
    8.0500   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3750    1.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9250   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -1.0500    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  1  1  0     0  0
  5  4  1  0     0  0
  6 17  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 30  2  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  3  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  9  2  0     0  0
 25  9  2  0     0  0
 26  3  1  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29 14  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 12  1  0     0  0
 33 11  1  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 39  1  0     0  0
  5 10  2  0     0  0
 31 17  1  0     0  0
 16 13  2  0     0  0
 38 40  2  0     0  0
M  CHG  2   6   1  22  -1
M  END

><pIC50 value against TTDS00306>
9.67778070526608

><pIC50 value against TTDR01224>
8.39794000867204

$$$$

  CDK    10/22/10,14:56

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.6792  -12.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -8.5292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000  -12.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792  -11.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -9.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167  -12.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000  -11.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167  -11.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625  -12.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917  -12.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -9.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292  -11.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167  -11.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000  -10.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -8.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -8.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375  -13.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -9.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375  -11.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375  -10.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042  -13.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542  -11.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792  -11.0167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5500  -11.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375  -10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167  -13.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375  -11.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792  -13.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542  -10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -9.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667  -11.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667  -10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0 
  3  1  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5 19  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  4  2  0  0  0  0 
  8  6  2  0  0  0  0 
  9  1  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 12  1  0  0  0  0 
 14 13  2  0  0  0  0 
 15  2  2  0  0  0  0 
 16  2  2  0  0  0  0 
 17  2  1  0  0  0  0 
 18 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
 20  8  1  0  0  0  0 
 21 13  1  0  0  0  0 
 22  3  1  0  0  0  0 
 23  4  1  0  0  0  0 
 24 14  1  0  0  0  0 
 25 20  2  0  0  0  0 
 26 20  1  0  0  0  0 
 27 22  1  0  0  0  0 
 28 23  1  0  0  0  0 
 29 22  1  0  0  0  0 
 30 23  1  0  0  0  0 
 31 26  2  0  0  0  0 
 32 25  1  0  0  0  0 
 33 32  2  0  0  0  0 
  7  8  1  0  0  0  0 
 11  5  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  CHG  1   1   1
M  END

><pIC50 value against TTDS00306>


><pIC50 value against TTDR01224>


$$$$

  SciTegic04151115542D

 23 24  0  0  0  0            999 V2000
   25.1900   -2.8095    0.0000 C   0  0
   24.3660   -2.8042    0.0000 C   0  0
   23.9513   -3.5140    0.0000 C   0  0
   24.3593   -4.2295    0.0000 C   0  0
   25.1865   -4.2309    0.0000 C   0  0
   25.5975   -3.5205    0.0000 C   0  0
   26.4233   -3.5222    0.0000 S   0  0
   26.8347   -4.2381    0.0000 N   0  0
   26.6329   -2.7192    0.0000 O   0  0
   27.2460   -3.5200    0.0000 O   0  0
   23.1260   -3.5069    0.0000 N   0  0
   22.4110   -3.0935    0.0000 C   0  0
   21.6956   -3.5057    0.0000 N   0  0
   22.4117   -2.2677    0.0000 O   0  0
   20.9807   -3.0924    0.0000 C   0  0
   20.9833   -2.2663    0.0000 C   0  0
   20.2694   -1.8529    0.0000 C   0  0
   19.5529   -2.2653    0.0000 C   0  0
   19.5549   -3.0954    0.0000 C   0  0
   20.2694   -3.5049    0.0000 C   0  0
   18.8375   -1.8528    0.0000 O   0  0
   18.8371   -1.0271    0.0000 C   0  0
   20.2715   -4.3307    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  7 10  2  0
 18 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00306>
5.48017200622428

><pIC50 value against TTDR01224>
7.04963514562388

$$$$

  SciTegic01161211223D

 25 26  0  0  0  0            999 V2000
   18.5021   -3.6788    0.0000 C   0  0
   18.5021   -2.8527    0.0000 C   0  0
   17.7879   -2.4414    0.0000 C   0  0
   17.0731   -2.8552    0.0000 C   0  0
   17.0771   -3.6844    0.0000 C   0  0
   17.7920   -4.0919    0.0000 C   0  0
   17.7870   -1.6118    0.0000 S   0  0
   17.7866   -0.7859    0.0000 N   0  0
   16.9573   -1.6125    0.0000 O   0  0
   18.6166   -1.6075    0.0000 O   0  0
   19.2204   -2.4375    0.0000 N   0  0
   19.9391   -2.8519    0.0000 S   0  0
   20.6525   -3.2640    0.0000 C   0  0
   20.3539   -2.1333    0.0000 O   0  0
   19.5294   -3.5732    0.0000 O   0  0
   20.6495   -4.0890    0.0000 C   0  0
   21.3621   -4.5011    0.0000 C   0  0
   22.0766   -4.0893    0.0000 C   0  0
   22.0742   -3.2612    0.0000 C   0  0
   21.3612   -2.8528    0.0000 C   0  0
   19.9301   -4.5022    0.0000 F   0  0
   21.3587   -2.0232    0.0000 F   0  0
   22.7914   -2.8440    0.0000 F   0  0
   22.7956   -4.5034    0.0000 F   0  0
   21.3614   -5.3307    0.0000 F   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  3  7  1  0
 12 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 13  1  0
  7 10  2  0
 16 21  1  0
  2  3  1  0
 20 22  1  0
  2 11  1  0
 19 23  1  0
  5  6  2  0
 18 24  1  0
 11 12  1  0
 17 25  1  0
M  END

><pIC50 value against TTDS00306>
7.61978875828839

><pIC50 value against TTDR01224>
5.85698519974591

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    6.5625    4.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1375   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375    4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875    4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167    0.2333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5667   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5625    5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -4.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5 15  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  3  2  0     0  0
 13 23  1  0     0  0
 14  3  1  0     0  0
 15 25  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 21  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.13076828026902

$$$$

          11280715232D 1   1.00000     0.00000     0

 22 21  0     0  0            999 V2000
    3.9125   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292   -2.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6417   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2000   -1.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6667   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5000   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542   -2.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2375   -3.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3375   -2.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0792   -3.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -4.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0500   -4.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792    0.0958    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  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
7.74472749489669

$$$$

          11280715082D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.3500   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3375   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -5.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7667   -5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0583   -6.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7917   -6.6667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10 15  2  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  2  1  0     0  0
 15 23  1  0     0  0
 16 22  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
  8  7  1  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
6.01099538430146

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.3792   -1.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5542   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8208    1.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6458    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    2.5375    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  2  0     0  0
  5 16  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10 22  1  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13 15  2  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16 20  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 19  1  0     0  0
 21 17  1  0     0  0
 22 18  1  0     0  0
 13 14  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR01224>
6.43062609038495

$$$$

  SciTegic06011109532D

 28 28  0  0  0  0            999 V2000
   -2.1820    0.5434    0.0000 C   0  0  2  0  0  0
   -2.1820   -0.2820    0.0000 C   0  0  2  0  0  0
   -1.4690   -0.6927    0.0000 C   0  0  1  0  0  0
   -0.7559   -0.2820    0.0000 C   0  0  2  0  0  0
   -0.7559    0.5434    0.0000 C   0  0  1  0  0  0
   -1.4690    0.9582    0.0000 O   0  0
   -0.0393    0.9520    0.0000 O   0  0
   -0.0411   -0.6979    0.0000 O   0  0
   -1.4690   -1.5182    0.0000 O   0  0
   -2.8968   -0.6979    0.0000 O   0  0
   -2.8986    0.9520    0.0000 C   0  0
   -2.9010    1.7775    0.0000 O   0  0
   -3.6177    2.1902    0.0000 S   0  0
   -3.6201    3.0157    0.0000 N   0  0
   -4.4220    1.9745    0.0000 O   0  0
   -3.8371    1.3938    0.0000 O   0  0
    0.6750    0.5392    0.0000 C   0  0
    1.3916    0.9479    0.0000 O   0  0
    0.6726   -0.2862    0.0000 C   0  0
   -0.0423   -1.5234    0.0000 C   0  0
    0.6726   -1.9351    0.0000 O   0  0
   -0.7583   -1.9331    0.0000 C   0  0
   -2.1844   -1.9289    0.0000 C   0  0
   -2.1844   -2.7544    0.0000 O   0  0
   -2.8999   -1.5182    0.0000 C   0  0
   -3.6128   -0.2841    0.0000 C   0  0
   -4.3235   -0.7000    0.0000 O   0  0
   -3.6140    0.5414    0.0000 C   0  0
 13 14  1  0
  5  7  1  1
 13 15  2  0
  1  2  1  0
 13 16  2  0
  4  8  1  6
  7 17  1  0
  1  6  1  0
 17 18  2  0
  3  9  1  1
 17 19  1  0
  2  3  1  0
  8 20  1  0
  2 10  1  6
 20 21  2  0
  3  4  1  0
 20 22  1  0
  1 11  1  1
  9 23  1  0
  4  5  1  0
 23 24  2  0
 11 12  1  0
 23 25  1  0
  5  6  1  0
 10 26  1  0
 12 13  1  0
 26 27  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00306>
6.51286162452281

><pIC50 value against TTDR01224>
5.33629907461035

$$$$

          11280715292D 1   1.00000     0.00000     0

 44 45  0     0  0            999 V2000
    2.0917   -5.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -6.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6167   -6.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0667   -5.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -5.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5917   -6.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7125   -5.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1875   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6750   -5.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0375   -6.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1542   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3375   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -6.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5292   -5.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0167   -5.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1417   -6.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7042   -6.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4917   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0500   -5.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542   -6.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9875   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3000   -6.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2292   -6.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -6.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4917   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5667   -4.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7625   -6.0875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4000   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -6.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4708   -5.8792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1458   -5.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1167   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15 35  1  0     0  0
 16 39  2  0     0  0
 17  9  2  0     0  0
 18  9  2  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  1  1  0     0  0
 22  1  1  0     0  0
 23  3  1  0     0  0
 24  3  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  4  1  0     0  0
 28  4  1  0     0  0
 29  9  1  0     0  0
 30  6  1  0     0  0
 31  6  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34 14  2  0     0  0
 35 41  2  0     0  0
 36 12  1  0     0  0
 37 12  1  0     0  0
 38 12  1  0     0  0
 39 42  1  0     0  0
 40 14  1  0     0  0
 41 39  1  0     0  0
 42 44  1  0     0  0
 43 40  1  0     0  0
 44 43  1  0     0  0
 13 15  2  0     0  0
 10  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.69897000433602

><pIC50 value against TTDR01224>
7.61978875828839

$$$$

          11280715292D 1   1.00000     0.00000     0

 44 44  0     0  0            999 V2000
    5.2542   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4000   -4.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6750   -4.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5250   -3.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792   -5.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -5.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9500   -3.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5417   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -5.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.5750   -7.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8042   -5.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417   -5.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1625   -7.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9417   -6.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -5.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8917   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6792   -3.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8375   -4.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2417   -4.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -3.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4042   -4.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6750   -5.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9542   -3.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6167   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -7.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -3.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2542   -2.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5542   -5.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7000   -6.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4417   -7.0792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5375   -7.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2292   -2.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6625   -2.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1667   -2.3917    0.0000 F   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  5  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9 13  2  0     0  0
 10 17  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
 15  6  1  0     0  0
 16  8  2  0     0  0
 17 15  1  0     0  0
 18  7  1  0     0  0
 19 11  2  0     0  0
 20 11  2  0     0  0
 21 12  2  0     0  0
 22 12  2  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25  1  1  0     0  0
 26  1  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  5  1  0     0  0
 30  5  1  0     0  0
 31  4  1  0     0  0
 32  4  1  0     0  0
 33 15  2  0     0  0
 34 11  1  0     0  0
 35 12  1  0     0  0
 36  7  1  0     0  0
 37  7  1  0     0  0
 38  6  1  0     0  0
 39  6  1  0     0  0
 40 14  1  0     0  0
 41 13  1  0     0  0
 42 18  1  0     0  0
 43 18  1  0     0  0
 44 18  1  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.14266750356873

><pIC50 value against TTDR01224>
5.15490195998574

$$$$

          11280715462D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
   -3.6625    3.4208    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9000   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    3.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7833    3.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6625   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9000   -1.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6833   -0.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0750   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6625    4.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9000    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 21  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  4  2  0     0  0
 15 11  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 25  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21 20  1  0     0  0
 22 28  2  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 17  2  0     0  0
 26 16  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 10 31  1  6     0  0
 32 19  1  0     0  0
 18 26  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.79588001734407

><pIC50 value against TTDR01224>
7.23657200643706

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    9.6417   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -4.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9667   -4.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3000   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5667   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042   -4.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -5.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6792   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1625   -5.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -5.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -7.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -6.8667    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 19  1  0     0  0
 12 14  1  0     0  0
 13  2  1  0     0  0
 14 20  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 11  2  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 23  1  0     0  0
 23 12  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.67778070526608

$$$$

  SciTegic07111214002D

 45 45  0  0  0  0            999 V2000
   14.3516   -3.1511    0.0000 C   0  0
   -0.2750   -3.9761    0.0000 C   0  0
   15.1480   -2.9105    0.0000 S   0  0
   -1.0770   -3.7526    0.0000 S   0  0
   13.6870   -2.6526    0.0000 S   0  0
    0.3839   -3.4776    0.0000 S   0  0
    1.0542   -3.9589    0.0000 C   0  0
   13.0167   -3.1167    0.0000 C   0  0
   -0.0172   -4.7323    0.0000 N   0  0
   14.0937   -3.9073    0.0000 N   0  0
    0.8078   -4.7323    0.0000 N   0  0
   13.2687   -3.9073    0.0000 N   0  0
   12.3062   -2.7214    0.0000 N   0  0
    1.7703   -3.5464    0.0000 N   0  0
    2.4922   -3.9589    0.0000 C   0  0
   11.5901   -3.1339    0.0000 C   0  0
   15.3828   -3.7183    0.0000 O   0  0
   14.9187   -2.1198    0.0000 O   0  0
   -0.8422   -2.9448    0.0000 O   0  0
   -1.3062   -4.5605    0.0000 O   0  0
   10.9484   -5.5230    0.0000 C   0  0
    4.6406   -5.2308    0.0000 C   0  0
   15.9500   -2.6870    0.0000 N   0  0
   -1.8734   -3.5292    0.0000 N   0  0
   10.5761   -4.1480    0.0000 N   0  0
    3.9359   -3.9761    0.0000 N   0  0
    2.4808   -4.8011    0.0000 O   0  0
   11.0000   -2.5495    0.0000 O   0  0
    3.2141   -3.5636    0.0000 C   0  0
   11.3781   -3.9245    0.0000 C   0  0
    5.3625   -4.8183    0.0000 O   0  0
   11.7391   -5.2995    0.0000 O   0  0
    3.9245   -4.8011    0.0000 C   0  0
   10.3641   -4.9386    0.0000 C   0  0
    4.6406   -6.0558    0.0000 O   0  0
   10.7308   -6.3136    0.0000 O   0  0
    6.1933   -3.9761    0.0000 O   0  0
    8.4562   -3.9761    0.0000 O   0  0
   10.0031   -3.5636    0.0000 C   0  0
    4.6578   -3.5636    0.0000 C   0  0
    9.1781   -3.5636    0.0000 C   0  0
    5.4828   -3.5636    0.0000 C   0  0
    7.7401   -3.5636    0.0000 C   0  0
    6.9151   -3.5636    0.0000 C   0  0
    4.3018   -7.6902    0.0000 Zn  0  0
  2  6  1  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7 14  1  0
  8  5  1  0
  9 11  1  0
 10  1  2  0
 11  7  2  0
 12 10  1  0
 13  8  1  0
 14 15  1  0
 15 29  1  0
 16 13  1  0
 17  3  2  0
 18  3  2  0
 19  4  2  0
 20  4  2  0
 21 34  1  0
 22 33  1  0
 23  3  1  0
 24  4  1  0
 25 30  1  0
 26 40  1  0
 27 15  2  0
 28 16  2  0
 29 26  1  0
 30 16  1  0
 31 22  2  0
 32 21  2  0
 33 26  1  0
 34 25  1  0
 35 22  1  0
 36 21  1  0
 37 44  1  0
 38 41  1  0
 39 25  1  0
 40 42  1  0
 41 39  1  0
 42 37  1  0
 43 38  1  0
 44 43  1  0
 12  8  2  0
  2  9  2  0
M  END

><pIC50 value against TTDS00306>
9.69897000433602

><pIC50 value against TTDR01224>
7.72124639904717

$$$$

          11280715242D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.1917   -4.4917    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1000   -3.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6042   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4750   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8417   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8167   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5167   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7667   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.9250    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  8  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 12  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 18 20  2  0     0  0
 23  4  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.88605664769316

><pIC50 value against TTDR01224>
7.22184874961636

$$$$

  CDK    9/16/09,10:8

 56 62  0  0  0  0  0  0  0  0999 V2000
   -0.4916  -18.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148  -18.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256  -18.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143  -19.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880  -19.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809  -18.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083  -12.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776  -12.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208  -11.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958  -11.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390  -12.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548  -12.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619  -12.4444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542  -12.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282  -13.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011  -11.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409  -11.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434  -12.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112  -11.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783  -12.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222  -12.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972  -12.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053  -13.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269  -13.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106  -14.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739  -14.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487  -15.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687  -14.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622  -11.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338  -11.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180  -10.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312  -11.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550  -12.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711  -12.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148  -10.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019  -10.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309  -10.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118  -10.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242  -10.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -9.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094  -15.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884  -15.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491  -16.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719  -16.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306  -17.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113  -17.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534  -16.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515  -17.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286  -18.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673  -18.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891  -18.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709  -18.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295  -17.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 13 16  2  0  0  0  0 
 32 33  2  0  0  0  0 
  8  9  2  0  0  0  0 
 33 34  1  0  0  0  0 
 12 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 21 30  1  0  0  0  0 
 20 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  1  0  0  0  0 
  4  5  1  0  0  0  0 
 36 38  2  0  0  0  0 
 17 19  2  0  0  0  0 
 37 39  2  0  0  0  0 
 18 20  1  0  0  0  0 
 39 40  1  0  0  0  0 
  2  3  1  0  0  0  0 
 40 41  2  0  0  0  0 
  7  8  1  0  0  0  0 
 41 42  1  0  0  0  0 
  9 10  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 37  1  0  0  0  0 
 11  7  1  0  0  0  0 
 28 44  1  0  0  0  0 
 20 21  2  0  0  0  0 
 44 45  2  0  0  0  0 
 21 22  1  0  0  0  0 
 45 46  1  0  0  0  0 
 22 23  1  0  0  0  0 
 46 47  1  0  0  0  0 
 23 18  2  0  0  0  0 
 46 48  1  0  0  0  0 
  5  6  2  0  0  0  0 
 47 49  1  0  0  0  0 
 11 12  1  0  0  0  0 
 47 50  2  0  0  0  0 
 24 25  2  0  0  0  0 
 48 51  2  0  0  0  0 
 48  1  1  0  0  0  0 
  6  1  1  0  0  0  0 
 49 52  2  0  0  0  0 
 25 26  1  0  0  0  0 
 52 53  1  0  0  0  0 
  8 13  1  0  0  0  0 
 53 54  2  0  0  0  0 
 26 27  2  0  0  0  0 
 54 55  1  0  0  0  0 
 10 11  2  0  0  0  0 
 55 56  2  0  0  0  0 
 56 49  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.09691001300806

$$$$

  CDK    9/16/09,10:1

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.8386  -12.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190  -12.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222  -11.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405  -11.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519  -12.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551  -11.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406  -11.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229  -11.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354  -12.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038  -12.7211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902  -12.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108  -13.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483  -11.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969  -13.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
  8 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 14  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.07572071393812

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          03140815512D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   13.3176    2.4627    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1010    1.6668    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7910    1.2146    0.0000 S   0  0  0  0  0  0           0  0  0
   14.4342    1.7312    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1417    2.5025    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3295    1.3741    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1443    1.3210    0.0000 S   0  0  0  0  0  0           0  0  0
   11.6103    1.7878    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6090    2.6129    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8963    1.3740    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1811    1.7855    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  6  1  0     0  0
  4  7  2  0     0  0
  2  3  1  0     0  0
  6  8  1  0     0  0
  3  4  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
5.03621217265444

><pIC50 value against TTDR01224>
5.14874165128093

$$$$

  Mrv0541 04051115152D          

 22 23  0  0  0  0            999 V2000
    1.6832    1.7886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    2.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.7886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.4787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -0.8872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -2.0496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    0.7927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 19 11  1  0  0  0  0
 14 16  1  0  0  0  0
 19 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
9.52287874528034

><pIC50 value against TTDR01224>
8.85387196432176

$$$$

          11280715192D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    1.0042   -1.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0125   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3000   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -3.8542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.4208   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -3.8542    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  6  1  0     0  0
  5  2  2  0     0  0
  6 13  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
6.02227639471115

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.7042    1.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7167   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2917   -1.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9792    1.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7250   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13 21  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
 20 18  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.26760624017703

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 37  0     0  0            999 V2000
    3.4167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1625   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -1.9250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1250   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8875   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8500   -5.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2125   -5.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2417   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8875   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7417   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -7.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -7.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 23  1  0     0  0
 11 24  1  0     0  0
 12 22  1  0     0  0
 13 33  1  0     0  0
 14  2  1  0     0  0
 15 28  1  0     0  0
 16 25  1  0     0  0
 17 11  2  0     0  0
 18 10  2  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21  6  2  0     0  0
 22 15  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 13  1  0     0  0
 26  7  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 10  1  0     0  0
 30 12  1  0     0  0
 31 11  1  0     0  0
 32 21  1  0     0  0
 33 35  1  0     0  0
 34 26  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
  5  6  1  0     0  0
 26 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
7.4089353929735

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    8.6417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3667   -2.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5542   -3.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8917   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3375   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6875   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -5.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9625   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0917   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -3.1000    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 24  1  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
  5  8  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.82390874094432

><pIC50 value against TTDR01224>
7.92081875395237

$$$$

  SciTegic01091216402D

 19 20  0  0  0  0            999 V2000
   29.4464    2.1653    0.0000 S   0  0
   30.1611    2.5788    0.0000 O   0  0
   29.4457    2.9910    0.0000 O   0  0
   23.2658    2.8766    0.0000 C   0  0
   22.8488    2.1657    0.0000 C   0  0
   23.2558    1.4511    0.0000 C   0  0
   24.0799    1.4463    0.0000 C   0  0
   24.4952    2.1620    0.0000 C   0  0
   24.0856    2.8736    0.0000 C   0  0
   25.3224    2.1654    0.0000 C   0  0
   26.1481    2.1651    0.0000 C   0  0
   26.9738    2.1647    0.0000 C   0  0
   27.3817    1.4499    0.0000 C   0  0
   28.2067    1.4492    0.0000 C   0  0
   28.6207    2.1646    0.0000 C   0  0
   28.2037    2.8822    0.0000 C   0  0
   27.3802    2.8794    0.0000 C   0  0
   29.8598    1.4506    0.0000 N   0  0
   22.8568    3.5939    0.0000 O   0  0
  8 10  1  0
  5  6  1  0
 10 11  3  0
 11 12  1  0
  6  7  2  0
 12 13  2  0
  2  1  2  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
  4  5  2  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 12  1  0
 15  1  1  0
  9  4  1  0
  1 18  1  0
  1  3  2  0
  4 19  1  0
M  END

><pIC50 value against TTDS00306>
5.27654432796481

><pIC50 value against TTDR01224>
7.06048074738138

$$$$

          11280715192D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    0.2917    0.9958    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0000   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000    1.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7125   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -6.0167    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  2  0     0  0
  5  1  2  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.93930215964639

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.3167   -1.6250    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8000   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7500   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0042   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -2.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3292   -0.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8000   -1.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1167   -3.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9458   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0542   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 14  1  0     0  0
  8  5  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13 17  1  0     0  0
 14 27  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 20  2  0     0  0
 18  4  2  0     0  0
 19  4  2  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24  9  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 28  2  0     0  0
 28 20  1  0     0  0
 10  8  1  0     0  0
 14 13  2  0     0  0
  3  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
9.69897000433602

><pIC50 value against TTDR01224>
7.38721614328026

$$$$

          11280715302D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
   -0.5750   -9.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2583   -8.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3000   -9.5417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6208  -10.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5333   -7.9750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3458  -10.5792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2125   -7.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -4.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4958   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625  -11.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -6.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -8.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9708   -8.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1750   -8.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0042   -8.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -9.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9375   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1333   -7.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2208  -10.0250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0333   -9.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0333   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542  -10.6042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0625  -10.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3875   -7.4917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8458   -7.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625  -11.6875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9583  -11.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2875  -11.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1000   -5.9000    0.0000 F   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  5  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 34  1  0     0  0
 13 15  1  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16  8  2  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26  4  1  0     0  0
 27  4  1  0     0  0
 28  9  2  0     0  0
 29  6  1  0     0  0
 30  6  1  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34 35  2  0     0  0
 35 14  1  0     0  0
 36 10  1  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 15  1  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.29242982390206

><pIC50 value against TTDR01224>
5.85387196432176

$$$$

  SciTegic10191216022D

 25 25  0  0  0  0            999 V2000
   14.0736   -8.4083    0.0000 C   0  0
   14.0724   -9.2357    0.0000 C   0  0
   14.7872   -9.6485    0.0000 C   0  0
   15.5037   -9.2352    0.0000 C   0  0
   15.5008   -8.4047    0.0000 C   0  0
   14.7854   -7.9955    0.0000 C   0  0
   16.2137   -7.9895    0.0000 O   0  0
   16.9297   -8.3993    0.0000 C   0  0
   13.3576   -9.6476    0.0000 S   0  0
   12.6375  -10.0542    0.0000 O   0  0
   13.7664  -10.3642    0.0000 N   0  0
   12.9506   -8.9300    0.0000 O   0  0
   14.5914  -10.3685    0.0000 O   0  0
   13.3502  -11.0765    0.0000 C   0  0
   12.5252  -11.0722    0.0000 C   0  0
   12.1090  -11.7845    0.0000 N   0  0
   12.1164  -10.3556    0.0000 O   0  0
   11.2840  -11.7802    0.0000 O   0  0
   13.3427  -12.5054    0.0000 C   0  0
   15.0002  -11.0851    0.0000 C   0  0
   15.8251  -11.0894    0.0000 C   0  0
   14.4708  -12.2042    0.0000 C   0  0
   14.5839  -11.7974    0.0000 C   0  0
   13.7590  -11.7931    0.0000 C   0  0
   16.2339  -11.8060    0.0000 C   0  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 14 11  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  1  0
 14 24  1  0
  2  9  1  0
 24 19  1  0
  4  5  1  0
 13 20  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 24 22  1  0
  9 11  1  0
 20 23  1  0
  5  6  2  0
  9 12  2  0
 21 25  1  0
M  END

><pIC50 value against TTDS00306>
5.01772876696043

><pIC50 value against TTDR01224>
5.01322826573375

$$$$

          11280714582D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    3.2417    0.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2417   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -2.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -0.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 17  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
  6 11  1  1     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 12  2  0     0  0
 17 10  2  0     0  0
 18  1  1  0     0  0
 19  3  2  0     0  0
 20  9  2  0     0  0
 21 22  1  0     0  0
 22 13  2  0     0  0
 23  9  1  0     0  0
 24 13  1  0     0  0
  7 21  2  0     0  0
  8 16  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.67778070526608

><pIC50 value against TTDR01224>
6.98716277529483

$$$$

  SciTegic01311317052D

 27 28  0  0  0  0            999 V2000
    2.2946   -3.2674    0.0000 C   0  0
    1.8748   -3.9824    0.0000 C   0  0
    1.8873   -2.5482    0.0000 C   0  0
    3.0097   -3.6831    0.0000 N   0  0
    4.4271    1.2678    0.0000 S   0  0
    1.0600   -2.5482    0.0000 C   0  0
    1.0517   -3.9824    0.0000 C   0  0
    0.6402   -3.2674    0.0000 C   0  0
    3.7163   -3.2715    0.0000 N   0  0
    3.7163   -2.4443    0.0000 C   0  0
    4.4271    0.4448    0.0000 C   0  0
    4.4271   -2.0327    0.0000 N   0  0
    3.6041    1.2678    0.0000 O   0  0
    5.2502    1.2678    0.0000 O   0  0
    2.9972   -2.0327    0.0000 S   0  0
    4.4271    2.0909    0.0000 N   0  0
    3.4170   -4.3939    0.0000 N   0  0
    2.3113   -1.8457    0.0000 F   0  0
    2.2863   -4.6932    0.0000 F   0  0
    0.6402   -4.6932    0.0000 F   0  0
    0.6402   -1.8249    0.0000 F   0  0
   -0.1871   -3.2674    0.0000 F   0  0
    5.1422    0.0332    0.0000 C   0  0
    3.7163    0.0332    0.0000 C   0  0
    4.4271   -1.2097    0.0000 C   0  0
    5.1422   -0.7981    0.0000 C   0  0
    3.7163   -0.7981    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5 11  1  0
  6  3  2  0
  7  2  1  0
  8  6  1  0
  9  4  1  0
 10  9  1  0
 11 24  2  0
 12 10  1  0
 13  5  2  0
 14  5  2  0
 15 10  2  0
 16  5  1  0
 17  4  1  0
 18  3  1  0
 19  2  1  0
 20  7  1  0
 21  6  1  0
 22  8  1  0
 23 26  2  0
 24 27  1  0
 25 12  1  0
 26 25  1  0
 27 25  2  0
  7  8  2  0
 23 11  1  0
M  END

><pIC50 value against TTDS00306>
7.72124639904717

><pIC50 value against TTDR01224>
7.10237290870956

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.0625   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0542   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -6.2792    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  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.13667713987954

><pIC50 value against TTDR01224>
5.74472749489669

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    5.8542  -12.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500  -13.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2750  -10.0417    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0750  -13.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5792  -12.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417  -12.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042  -15.3125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0542  -11.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625  -12.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2750  -10.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500  -12.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417  -13.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042  -16.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    1.7042  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875  -15.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042  -14.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5000  -15.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500  -13.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1500  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458  -11.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292  -12.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500  -10.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542  -13.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -9.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042  -10.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250  -11.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917  -11.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708  -11.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 17  1  0     0  0
 13  9  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  7  1  0     0  0
 17 28  1  0     0  0
 18  7  2  0     0  0
 19  7  2  0     0  0
 20  7  2  0     0  0
 21  2  1  0     0  0
 22 11  1  0     0  0
 23 10  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 13  2  0     0  0
 27 17  2  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 10  1  0     0  0
 31 11  1  0     0  0
 32 25  1  0     0  0
  8  5  2  0     0  0
 22 25  2  0     0  0
M  CHG  2   3   1  16  -1
M  END

><pIC50 value against TTDS00306>
8.15490195998574

><pIC50 value against TTDR01224>
7.36653154442041

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.2042   -9.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1375   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -8.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -9.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -7.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5042   -9.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5667   -7.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -9.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 18 19  1  0     0  0
  4  7  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.75696195131371

><pIC50 value against TTDR01224>
6.20620961530918

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    7.3000    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7917   -1.5167    0.0000 N   0  3  0  0  0  0           0  0  0
    8.0542    0.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1292   -0.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5875    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1542   -3.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4625   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -3.8375    0.0000 O   0  5  0  0  0  0           0  0  0
    0.5375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1500   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.9417    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
    2.5875   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14 30  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21  9  2  0     0  0
 22  9  2  0     0  0
 23  9  2  0     0  0
 24 12  2  0     0  0
 25  4  1  0     0  0
 26 24  1  0     0  0
 27 10  1  0     0  0
 28 13  2  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 12  1  0     0  0
 33 26  1  0     0  0
 34 27  1  0     0  0
 35 27  1  0     0  0
  6 11  2  0     0  0
 31 14  1  0     0  0
 26 20  2  0     0  0
M  CHG  2   3   1  19  -1
M  END

><pIC50 value against TTDS00306>
9.4089353929735

><pIC50 value against TTDR01224>
8.39794000867204

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.96657624451305

><pIC50 value against TTDR01224>
6.85387196432176

$$$$

          11280714462D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.8375   -2.5042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4917   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -6.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -6.2625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -5.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8125   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.9417    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.9333   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -6.4250    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  2  1  0     0  0
  5  3  2  0     0  0
  6  9  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15 14  2  0     0  0
 16 20  1  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
  7  8  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.31875876262441

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.5000   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5292   -4.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2250   -5.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -5.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9667   -6.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2542   -2.6875    0.0000 Br  0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 13  1  0     0  0
  7  8  2  0     0  0
 10 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.80687540164554

><pIC50 value against TTDR01224>
5.7281583934635

$$$$

          11280714582D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    3.8125   -1.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6792   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.2417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15  8  2  0     0  0
 16 17  1  0     0  0
 17  9  2  0     0  0
 18 14  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 24  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 21  1  0     0  0
 16  6  2  0     0  0
 21 25  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.60205999132796

><pIC50 value against TTDR01224>
6.93930215964639

$$$$

          05140812122D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -3.4306  -18.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4318  -19.3773    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7169  -19.7902    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0005  -19.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0034  -18.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7187  -18.1372    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2904  -18.1311    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5744  -18.5409    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1385  -18.1258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8545  -18.5356    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5674  -18.1204    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2794  -18.5319    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9918  -18.1174    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9892  -17.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2681  -16.8819    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5587  -17.2988    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7015  -16.8754    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4125  -16.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1183  -17.5874    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2854  -16.1631    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2854  -19.7882    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2841  -20.6132    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5690  -21.0246    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9979  -21.0268    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5677  -21.8496    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5750  -22.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2573  -21.8526    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3927  -21.8504    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2922  -23.0732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2998  -23.8937    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5918  -24.3115    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1255  -23.9028    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1297  -23.0837    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 17 20  2  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  2  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  2  0     0  0
  1  2  2  0     0  0
 25 28  2  0     0  0
 13 14  2  0     0  0
 26 29  2  0     0  0
  5  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.30102999566398

><pIC50 value against TTDR01224>
8.39794000867204

$$$$

          11280714542D 1   1.00000     0.00000     0

 45 50  0     1  0            999 V2000
   10.0375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -1.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7917   -1.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7875   -0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6417   -2.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7917   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3667   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0667   -2.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0667   -0.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6417   -3.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5750   -1.0375    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5792   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6250   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0708   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6292   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -3.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -4.1917    0.0000 H   0  0  0  0  0  0           0  0  0
    0.9417   -2.8417    0.0000 H   0  0  0  0  0  0           0  0  0
    2.5375   -2.9042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5 13  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 31  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19  6  1  0     0  0
 20 12  2  0     0  0
 21 15  1  0     0  0
 22  2  2  0     0  0
 23  2  2  0     0  0
 24 28  1  0     0  0
 25  2  1  0     0  0
 26 11  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 24  2  0     0  0
 30 16  2  0     0  0
 31 32  1  0     0  0
 32 35  1  0     0  0
 10 33  1  6     0  0
 14 34  1  6     0  0
 35 24  1  0     0  0
  3 36  1  1     0  0
 37 19  1  0     0  0
 38 30  1  0     0  0
 39 37  1  0     0  0
  6 40  1  1     0  0
 39 41  1  6     0  0
 31 42  1  6     0  0
 11 43  1  1     0  0
  5 44  1  6     0  0
  7 45  1  6     0  0
 12 16  1  0     0  0
 27 38  2  0     0  0
 18  7  1  0     0  0
  5  9  1  0     0  0
 17 11  1  0     0  0
 39 26  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.49485002168009

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
    1.3792   -4.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6875   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9667   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1625   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7000   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.8875    0.0000 F   0  0  0  0  0  0           0  0  0
   11.1667   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9667   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -5.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -3.4917    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  6  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 25  1  0     0  0
 11 23  1  0     0  0
 12 24  1  0     0  0
 13  1  1  0     0  0
 14 19  1  0     0  0
 15 32  1  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 17  2  0     0  0
 19  4  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 11  2  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26  7  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 10  1  0     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 32 34  1  0     0  0
 33 14  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 37  1  0     0  0
 37 30  1  0     0  0
  7  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.76955107862173

><pIC50 value against TTDR01224>
6.67778070526608

$$$$

          11280715472D 1   1.00000     0.00000     0

 53 60  0     0  0            999 V2000
    8.2667   -3.3000    0.0000 Zn  0  0  0  0  0  0           0  0  0
    6.0917   -2.5000    0.0000 N   0  3  0  0  0  0           0  0  0
    9.7042   -3.8500    0.0000 N   0  3  0  0  0  0           0  0  0
    9.7542   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    2.1000    0.0000 S   0  0  3  0  0  0           0  0  0
    9.9167   -8.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5792   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5292   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0125   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2292   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2667   -2.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.8375   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    2.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -8.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -8.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9000   -9.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 11  1  0     0  0
  7 10  1  0     0  0
  8 20  1  0     0  0
  9 21  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18 24  1  0     0  0
 19 25  1  0     0  0
 20 35  1  0     0  0
 21 37  1  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24 15  1  0     0  0
 25 14  2  0     0  0
 26  8  2  0     0  0
 27  8  2  0     0  0
 28  9  2  0     0  0
 29  9  2  0     0  0
 30  2  1  0     0  0
 31  3  1  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 42  1  0     0  0
 35 43  2  0     0  0
 36 44  1  0     0  0
 37 45  2  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 30  1  0     0  0
 41 31  1  0     0  0
 42 39  2  0     0  0
 43 39  1  0     0  0
 44 38  2  0     0  0
 45 38  1  0     0  0
 46 14  1  0     0  0
 47 15  2  0     0  0
 48 24  2  0     0  0
 49 25  1  0     0  0
 50 47  1  0     0  0
 51 46  2  0     0  0
 52 51  1  0     0  0
 53 50  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 49 52  2  0     0  0
 48 53  1  0     0  0
 36 21  2  0     0  0
 20 34  2  0     0  0
M  CHG  2   2   1   3   1
M  END

><pIC50 value against TTDS00306>
8.44369749923271

><pIC50 value against TTDR01224>
7.88605664769316

$$$$

          11280715232D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    7.4917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8167   -4.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1500   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.3375    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
6.51570016065321

$$$$

          11280715432D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
    2.1542   -0.3917    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1583    0.3958    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7542   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7583    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5583   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4333    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7458    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0083    0.0083    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7208    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14 11  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.42021640338319

><pIC50 value against TTDR01224>
6.05948351506743

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    3.4792   -0.4125    0.0000 N   0  3  0  0  0  0           0  0  0
    8.0167    0.4083    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2167   -2.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7750    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -2.4292    0.0000 O   0  5  0  0  0  0           0  0  0
    8.0417   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000    1.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542    0.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8 20  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 24  2  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
  9  6  1  0     0  0
 19  8  1  0     0  0
 33 35  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDS00306>
7.3767507096021

><pIC50 value against TTDR01224>
5.15490195998574

$$$$

  SciTegic01161211212D

 12 12  0  0  0  0            999 V2000
   -0.3846   -3.5814    0.0000 C   0  0
   -0.3857   -4.4084    0.0000 C   0  0
    0.3287   -4.8210    0.0000 C   0  0
    1.0447   -4.4079    0.0000 C   0  0
    1.0420   -3.5778    0.0000 C   0  0
    0.3269   -3.1688    0.0000 C   0  0
    0.3244   -2.3443    0.0000 S   0  0
    1.0374   -1.9299    0.0000 N   0  0
   -0.4789   -2.5529    0.0000 O   0  0
   -0.0957   -1.6241    0.0000 O   0  0
    0.3285   -5.6455    0.0000 N   0  0
    1.7596   -4.8191    0.0000 Cl  0  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
  4 12  1  0
M  END

><pIC50 value against TTDS00306>
6.95860731484177

><pIC50 value against TTDR01224>
5.0087739243075

$$$$

  Mrv0541 04051115152D          

 22 23  0  0  0  0            999 V2000
    0.7225    2.6448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    3.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    2.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0081   -1.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7064   -2.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4209   -1.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4209   -1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1353   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -3.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 15 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
7.63827216398241

><pIC50 value against TTDR01224>
5.92081875395237

$$$$

  SciTegic01161211233D

 28 30  0  0  0  0            999 V2000
   -3.8785  -21.9968    0.0000 C   0  0
   -3.8807  -22.8218    0.0000 C   0  0
   -3.1659  -23.2362    0.0000 C   0  0
   -2.4490  -22.8256    0.0000 C   0  0
   -2.4468  -22.0006    0.0000 C   0  0
   -3.1616  -21.5862    0.0000 C   0  0
   -3.1594  -20.7612    0.0000 S   0  0
   -3.1640  -19.9356    0.0000 N   0  0
   -2.3344  -20.7600    0.0000 O   0  0
   -3.9844  -20.7630    0.0000 O   0  0
   -5.3178  -26.9430    0.0000 C   0  0
   -5.3199  -27.7680    0.0000 C   0  0
   -4.6093  -28.1824    0.0000 C   0  0
   -4.6050  -26.5324    0.0000 C   0  0
   -3.8902  -26.9468    0.0000 C   0  0
   -3.8924  -27.7718    0.0000 C   0  0
   -3.1818  -28.1862    0.0000 O   0  0
   -2.4648  -27.7756    0.0000 C   0  0
   -2.4626  -26.9506    0.0000 C   0  0
   -3.1774  -26.5362    0.0000 C   0  0
   -1.7500  -28.1899    0.0000 O   0  0
   -3.1752  -25.7112    0.0000 C   0  0
   -3.8858  -25.2968    0.0000 C   0  0
   -4.6028  -25.7074    0.0000 O   0  0
   -6.0392  -28.1780    0.0000 O   0  0
   -6.7511  -27.7630    0.0000 C   0  0
   -3.1681  -24.0612    0.0000 N   0  0
   -3.8837  -24.4718    0.0000 N   0  0
  3  4  1  0
  7  9  2  0
  4  5  2  0
  7 10  2  0
  5  6  1  0
  6  1  2  0
  1  2  1  0
 11 12  2  0
 12 13  1  0
 13 16  2  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 12 25  1  0
  6  7  1  0
 25 26  1  0
  2  3  2  0
 27  3  1  0
  7  8  1  0
 23 28  1  0
 28 27  1  0
M  END

><pIC50 value against TTDS00306>
7.92081875395237

><pIC50 value against TTDR01224>
7.04095860767891

$$$$

          11280715422D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -1.7458    3.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2167   -2.9292    0.0000 N   0  3  0  0  0  0           0  0  0
    0.4042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5708    3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208    3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -3.7542    0.0000 O   0  5  0  0  0  0           0  0  0
    0.3875   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    4.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.6792    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
    1.0792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 23  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14 20  1  0     0  0
 15  1  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  5  2  0     0  0
 19  5  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 25  1  0     0  0
 23 26  2  0     0  0
 24 12  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
 14 21  2  0     0  0
  7 22  2  0     0  0
M  CHG  2   2   1  11  -1
M  END

><pIC50 value against TTDS00306>
8.29242982390206

><pIC50 value against TTDR01224>
6.11918640771921

$$$$

  CDK    9/16/09,9:49

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.0349  -15.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411  -16.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217  -17.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920  -17.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879  -16.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140  -15.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631  -16.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682  -16.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880  -16.6908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020  -15.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907  -15.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661  -16.3509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955  -16.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632  -17.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643  -15.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467  -15.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130  -15.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716  -15.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717  -14.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076  -14.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478  -14.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122  -16.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  2 12  1  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 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  2  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 
  2  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
8.11350927482752

><pIC50 value against TTDR01224>
5.52287874528034

$$$$

          11280715232D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    7.5042   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -4.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8375   -4.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -3.9792    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  1  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.04575749056067

><pIC50 value against TTDR01224>
6.45593195564972

$$$$

          11280714492D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    8.1917   -2.3875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2667    1.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  3  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11 13  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.82681373158773

><pIC50 value against TTDR01224>
6.31875876262441

$$$$

  SciTegic01161211242D

 16 17  0  0  0  0            999 V2000
   16.2483   -7.3563    0.0000 C   0  0
   16.2472   -8.1835    0.0000 C   0  0
   16.9618   -8.5962    0.0000 C   0  0
   16.9600   -6.9436    0.0000 C   0  0
   17.6752   -7.3527    0.0000 C   0  0
   17.6759   -8.1793    0.0000 C   0  0
   18.3910   -8.5902    0.0000 O   0  0
   19.1059   -8.1755    0.0000 C   0  0
   19.1011   -7.3457    0.0000 C   0  0
   18.3854   -6.9386    0.0000 C   0  0
   19.8217   -8.5851    0.0000 O   0  0
   19.8142   -6.9285    0.0000 C   0  0
   20.5310   -7.3365    0.0000 O   0  0
   19.8092   -6.1037    0.0000 O   0  0
   15.5340   -6.9441    0.0000 C   0  0
   15.5338   -6.1193    0.0000 O   0  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
  8 11  2  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
 12 13  1  0
 12 14  2  0
  9 12  1  0
  6  7  1  0
  1 15  1  0
  1  2  2  0
 15 16  1  0
M  END

><pIC50 value against TTDS00306>
5.42021640338319

><pIC50 value against TTDR01224>
5.03621217265444

$$$$

          11280715552D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    1.5455   -2.4106    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2858   -2.7686    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8631   -2.1754    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4787   -1.4449    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6593   -1.5927    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8932   -0.7363    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7182   -0.7409    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1368   -0.0282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9619   -0.0329    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7263    0.6891    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3640   -0.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1882   -0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6041   -0.0428    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1927    0.6748    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3698    0.6762    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8174   -2.7974    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8297   -3.6448    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5462   -4.0552    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1133   -4.0552    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1133   -4.8803    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5990   -3.6448    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3154   -4.0552    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5990   -2.8198    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1133   -2.4052    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.0453    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2527   -0.0451    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4280   -0.8703    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4319    0.7797    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3106   -2.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3120   -1.5897    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6019   -1.1781    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0207   -2.8222    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  6     0  0
 17 19  1  0     0  0
 19 20  1  1     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  1     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 30 31  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.42250820016277

><pIC50 value against TTDR01224>
5.61978875828839

$$$$

          11280715422D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -1.7458    3.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3125    0.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5708    3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208    3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3875   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7458    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    4.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4583   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -1.6792    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
    1.0792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10 20  2  0     0  0
 11  1  1  0     0  0
 12 13  1  0     0  0
 13 22  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16  4  1  0     0  0
 17  4  2  0     0  0
 18 12  2  0     0  0
 19 16  2  0     0  0
 20 17  1  0     0  0
 21 24  1  0     0  0
 22 25  2  0     0  0
 23  9  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
 26 12  1  0     0  0
 10 19  1  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.82390874094432

><pIC50 value against TTDR01224>
5.83863199776503

$$$$

          11280715312D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    6.7042   -1.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2292   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -6.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2292   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7125   -5.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7542   -4.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7042   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -6.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 12  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  1  1  0     0  0
 15  3  2  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 22  1  0     0  0
 21  7  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 16  1  0     0  0
 25 12  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 23 20  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.39794000867204

><pIC50 value against TTDR01224>
7.63827216398241

$$$$

  SciTegic01181116592D

 31 34  0  0  0  0            999 V2000
   14.0111    0.0042    0.0000 C   0  0
   14.0099   -0.8232    0.0000 C   0  0
   14.7247   -1.2360    0.0000 C   0  0
   15.4412   -0.8227    0.0000 C   0  0
   15.4383    0.0078    0.0000 C   0  0
   14.7229    0.4170    0.0000 C   0  0
   14.7210    1.2419    0.0000 N   0  0
   15.3869    1.7288    0.0000 C   0  0
   15.1301    2.5128    0.0000 C   0  0
   14.3046    2.5102    0.0000 C   0  0
   14.0521    1.7248    0.0000 C   0  0
   16.1723    1.4762    0.0000 C   0  0
   15.5372    3.2303    0.0000 C   0  0
   16.3622    3.2365    0.0000 N   0  0
   15.1194    3.9417    0.0000 O   0  0
   14.7245   -2.0610    0.0000 S   0  0
   15.4389   -2.4737    0.0000 N   0  0
   13.9208   -2.2708    0.0000 O   0  0
   14.5042   -2.8542    0.0000 O   0  0
   13.3426    1.3058    0.0000 C   0  0
   12.6253    1.7157    0.0000 C   0  0
   11.9138    1.2995    0.0000 C   0  0
   11.9184    0.4736    0.0000 C   0  0
   12.6404    0.0657    0.0000 C   0  0
   13.3489    0.4842    0.0000 C   0  0
   16.7769    2.5182    0.0000 C   0  0
   17.5983    2.5224    0.0000 C   0  0
   18.0093    3.2381    0.0000 N   0  0
   17.5927    3.9513    0.0000 C   0  0
   16.7651    3.9488    0.0000 C   0  0
   18.8343    3.2412    0.0000 C   0  0
 13 15  2  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
  4  5  1  0
 16 18  2  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 10 11  2  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  6  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 11 20  1  0
 14 26  1  0
  8 12  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
 14 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1  2  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00306>
6.28735029837279

><pIC50 value against TTDR01224>
5.66735958961254

$$$$

  CDK    5/12/10,14:52

 21 22  0  0  0  0  0  0  0  0999 V2000
   21.1974  -12.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5888  -13.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4130  -13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8441  -12.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4450  -11.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6222  -11.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6691  -12.5632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.1837  -13.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3924  -12.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2243  -11.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8980  -12.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7229  -12.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1516  -11.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9766  -11.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7553  -11.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5055  -11.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6813  -11.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2518  -12.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6524  -13.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4754  -13.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3728  -12.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  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  1  0  0  0  0 
  4  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 11 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 11  1  0  0  0  0 
  7 10  2  0  0  0  0 
 14 21  1  0  0  0  0 
 21  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00306>
7.26760624017703

><pIC50 value against TTDR01224>
7.1249387366083

$$$$

          11280715032D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    4.0750   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3667    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
7.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    0.8292   -3.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4792   -3.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1167   -3.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 18  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13 14  1  0     0  0
 14  3  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17  2  1  0     0  0
 18 17  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  7  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26  4  1  0     0  0
 27 26  2  0     0  0
 28  6  1  0     0  0
 29  7  2  0     0  0
 30 27  1  0     0  0
 31 21  2  0     0  0
 32 20  1  0     0  0
 33 28  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
 30 16  2  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
6.62893213772826

><pIC50 value against TTDR01224>
5

$$$$

  SciTegic01161211223D

 22 23  0  0  0  0            999 V2000
   -1.4254  -22.1303    0.0000 N   0  0
   -0.7087  -22.5405    0.0000 C   0  0
    0.0049  -22.1249    0.0000 C   0  0
    0.7176  -22.5368    0.0000 C   0  0
    1.4307  -22.1220    0.0000 C   0  0
    1.4281  -21.2953    0.0000 C   0  0
    0.7063  -20.8853    0.0000 C   0  0
   -0.0038  -21.3025    0.0000 C   0  0
    2.1410  -20.8788    0.0000 S   0  0
    2.8583  -21.2880    0.0000 N   0  0
    1.5515  -20.2902    0.0000 O   0  0
    2.5482  -20.1610    0.0000 O   0  0
   -2.1389  -22.5459    0.0000 S   0  0
   -2.8556  -22.1357    0.0000 C   0  0
   -2.7276  -23.1263    0.0000 O   0  0
   -1.5557  -23.1263    0.0000 O   0  0
   -2.8548  -21.3108    0.0000 C   0  0
   -3.5706  -20.9006    0.0000 C   0  0
   -4.2852  -21.3163    0.0000 C   0  0
   -4.2794  -22.1463    0.0000 C   0  0
   -3.5630  -22.5527    0.0000 C   0  0
   -5.0025  -20.9070    0.0000 N   0  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  1  2  1  0
  1 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
  8  3  1  0
 14 17  2  0
 17 18  1  0
  6  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 14  1  0
  2  3  1  0
 19 22  1  0
M  END

><pIC50 value against TTDS00306>
7.48148606012211

><pIC50 value against TTDR01224>
7

$$$$

          11280714592D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.0667   -5.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0750   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -7.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -8.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2250   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -8.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5000   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5000   -8.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -7.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3625   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -6.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  1  1  0     0  0
 16  9  2  0     0  0
 17 19  1  0     0  0
 18  7  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 11 17  2  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.95860731484177

><pIC50 value against TTDR01224>
7.82390874094432

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 36  0     0  0            999 V2000
    0.5042   -3.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9750   -3.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0875   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2792   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0875   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -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  1  2  0     0  0
  5  1  2  0     0  0
  6 23  1  0     0  0
  7 19  1  0     0  0
  8 20  1  0     0  0
  9 18  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12 32  1  0     0  0
 13  2  2  0     0  0
 14  2  1  0     0  0
 15  7  2  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21  3  2  0     0  0
 22  3  1  0     0  0
 23 27  1  0     0  0
 24  8  1  0     0  0
 25  7  1  0     0  0
 26  9  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 36  1  0     0  0
 30 33  1  0     0  0
 31 11  1  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 35  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.10237290870956

><pIC50 value against TTDR01224>
5.39794000867204

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
   17.1041    0.4328    0.0000 O   0  0
   16.6964    1.1444    0.0000 S   0  0
   16.2840    0.4355    0.0000 O   0  0
   13.1159    2.3763    0.0000 C   0  0
   13.1147    1.5499    0.0000 C   0  0
   13.8288    1.1376    0.0000 C   0  0
   13.8270    2.7886    0.0000 C   0  0
   14.5414    2.3799    0.0000 C   0  0
   14.5449    1.5479    0.0000 C   0  0
   15.2631    1.1371    0.0000 C   0  0
   15.9826    1.5538    0.0000 N   0  0
   15.9792    2.3858    0.0000 C   0  0
   15.2563    2.8012    0.0000 C   0  0
   15.2671    0.3165    0.0000 C   0  0
   14.5530   -0.0968    0.0000 C   0  0
   14.5548   -0.9200    0.0000 C   0  0
   15.2702   -1.3310    0.0000 C   0  0
   15.9850   -0.9125    0.0000 C   0  0
   15.9796   -0.0907    0.0000 C   0  0
   17.4099    1.5577    0.0000 N   0  0
   12.4022    2.7881    0.0000 O   0  0
   11.6887    2.3760    0.0000 C   0  0
   15.2735   -2.1549    0.0000 Cl  0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  7  4  1  0
 14 15  2  0
  8  9  1  0
 15 16  1  0
  2  1  2  0
 16 17  2  0
  4  5  2  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
 11  2  1  0
  5  6  1  0
  2 20  1  0
  6  9  2  0
  4 21  1  0
 21 22  1  0
  8 13  1  0
 17 23  1  0
M  END

><pIC50 value against TTDS00306>
6.98296666070122

><pIC50 value against TTDR01224>
6.99567862621736

$$$$

          11280714542D 1   1.00000     0.00000     0

 47 51  0     1  0            999 V2000
    7.4667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -1.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7125   -3.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7000   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.2375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -2.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6042   -2.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4792   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -0.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3667   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -0.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6917   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6000   -3.5625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9917   -0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -3.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1542   -1.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1375    0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -0.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5000    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6000   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.1167    0.0000 H   0  0  0  0  0  0           0  0  0
    2.8792   -3.1250    0.0000 H   0  0  0  0  0  0           0  0  0
    0.5917   -4.4375    0.0000 H   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  1  2  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 35  1  1     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24  4  2  0     0  0
 25  3  2  0     0  0
 26  3  2  0     0  0
 27  4  2  0     0  0
 28  4  1  0     0  0
 29  3  1  0     0  0
 30 22  1  0     0  0
 31 18  1  0     0  0
 32  7  1  0     0  0
 33  9  1  0     0  0
 34 23  2  0     0  0
 35 36  1  0     0  0
 36 38  1  0     0  0
 14 37  1  6     0  0
 38 23  1  0     0  0
  6 39  1  1     0  0
 40 20  1  0     0  0
 41 40  1  0     0  0
 11 42  1  1     0  0
 41 43  1  6     0  0
 35 44  1  6     0  0
  8 45  1  6     0  0
 10 46  1  6     0  0
 18 47  1  1     0  0
  7  9  1  0     0  0
 19 10  1  0     0  0
  8 13  1  0     0  0
 30 18  1  0     0  0
 41 31  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.69897000433602

><pIC50 value against TTDR01224>
6.54515513999149

$$$$

  SciTegic01161211252D

 14 14  0  0  0  0            999 V2000
   14.7152  -17.8291    0.0000 C   0  0
   14.7141  -18.6565    0.0000 N   0  0
   15.4289  -19.0694    0.0000 C   0  0
   16.1453  -18.6560    0.0000 C   0  0
   16.1425  -17.8255    0.0000 C   0  0
   15.4271  -17.4164    0.0000 C   0  0
   16.8554  -17.4103    0.0000 N   0  0
   16.8605  -19.0674    0.0000 S   0  0
   17.5743  -18.6538    0.0000 N   0  0
   16.4417  -19.7792    0.0000 O   0  0
   17.2667  -19.7792    0.0000 O   0  0
   17.5714  -17.8201    0.0000 C   0  0
   18.2843  -17.4049    0.0000 C   0  0
   19.0003  -17.8147    0.0000 C   0  0
  5  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  8 11  2  0
  5  6  2  0
  7 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
M  END

><pIC50 value against TTDS00306>
6.87614835903291

><pIC50 value against TTDR01224>
5.05256627811295

$$$$

  SciTegic07061118172D

 11 10  0  0  0  0            999 V2000
   -3.1829   -5.6217    0.0000 C   0  0
   -3.1840   -6.4485    0.0000 C   0  0
   -2.4696   -6.8612    0.0000 C   0  0
   -1.7537   -6.4481    0.0000 C   0  0
   -1.7565   -5.6180    0.0000 C   0  0
   -2.4714   -5.2091    0.0000 C   0  0
   -2.4739   -4.3846    0.0000 C   0  0
   -1.7611   -3.9703    0.0000 O   0  5
   -3.1892   -3.9745    0.0000 O   0  0
   -2.4777   -7.6830    0.0000 Br  0  0
   -0.7204   -4.1808    0.0000 Na  0  3
  5  6  2  0
  6  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  3  4  2  0
  7  9  2  0
  1  2  2  0
  3 10  1  0
  4  5  1  0
M  CHG  2   8  -1  11   1
M  END

><pIC50 value against TTDS00306>
5.32790214206428

><pIC50 value against TTDR01224>
5.09691001300806

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.5125    1.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6375   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3375    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208    2.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    0.4458    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 10  1  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  8  1  0     0  0
 13  3  1  0     0  0
 14 13  2  0     0  0
 15 14  1  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 15 10  2  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.82390874094432

><pIC50 value against TTDR01224>
5.82390874094432

$$$$

          11280715402D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    7.4375    1.2333    0.0000 N   0  3  0  0  0  0           0  0  0
   10.9917   -0.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9792   -2.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4292    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.8417    0.0000 O   0  5  0  0  0  0           0  0  0
   11.4292    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5542   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -0.0167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 19  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  5  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18  4  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24  5  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 17 14  1  0     0  0
 20  6  2  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.22184874961636

$$$$

          11280715442D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.6417    0.1833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9958    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    0.3083    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1958    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3583   -1.0042    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  8  1  0     0  0
  5  7  1  0     0  0
  6 16  1  0     0  0
  7 11  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  1  1  0     0  0
 14  2  2  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17  2  1  0     0  0
 18 17  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 21  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
  4  6  2  0     0  0
 12  7  1  0     0  0
M  END

><pIC50 value against TTDS00306>
8.46852108295774

><pIC50 value against TTDR01224>
8.79588001734407

$$$$

          11280715552D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    8.4427   -7.7393    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1873   -8.1015    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7605   -7.5082    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3760   -6.7776    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5566   -6.9212    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7905   -6.0648    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6157   -6.0695    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0343   -5.3567    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8594   -5.3614    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6237   -4.6434    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2616   -6.0817    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0859   -6.0868    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5019   -5.3712    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0904   -4.6578    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2674   -4.6563    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7145   -8.1303    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7268   -8.9778    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4434   -9.3841    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0104   -9.3841    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0104  -10.2093    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2980   -8.9778    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5815   -9.3841    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2980   -8.1527    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0104   -7.7339    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3270   -5.3737    0.0000 S   0  0  3  0  0  0           0  0  0
   15.1506   -5.3736    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3258   -6.1989    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3297   -4.5487    0.0000 O   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
  1  2  1  0     0  0
 16  1  1  1     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
  5  1  1  0     0  0
  9 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  1     0  0
 17 19  1  0     0  0
 19 20  1  6     0  0
 19 21  1  0     0  0
 21 22  1  6     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 13 25  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  2  0     0  0
  2  3  2  0     0  0
 25 28  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.23657200643706

><pIC50 value against TTDR01224>
8.11350927482752

$$$$

  SciTegic04301217312D

 19 20  0  0  0  0            999 V2000
   11.1958   -3.4833    0.0000 C   0  0
   11.1958   -4.3083    0.0000 C   0  0
   11.9079   -4.7167    0.0000 C   0  0
   12.6199   -4.3083    0.0000 C   0  0
   12.6199   -3.4833    0.0000 C   0  0
   11.9079   -3.0667    0.0000 C   0  0
   11.9079   -2.2417    0.0000 O   0  0
   13.3355   -3.0729    0.0000 C   0  0
   14.0488   -3.4875    0.0000 C   0  0
   14.0448   -4.3136    0.0000 C   0  0
   14.7572   -4.7281    0.0000 C   0  0
   15.4739   -4.3176    0.0000 C   0  0
   15.4737   -3.4883    0.0000 C   0  0
   14.7606   -3.0776    0.0000 C   0  0
   16.1879   -3.0754    0.0000 Br  0  0
   16.1877   -4.7313    0.0000 O   0  0
   14.7544   -5.5531    0.0000 O   0  0
   14.0385   -5.9631    0.0000 C   0  0
   16.1864   -5.5563    0.0000 C   0  0
  2  3  1  0
  9 10  2  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6  7  1  0
 13 15  1  0
  1  2  1  0
 12 16  1  0
  5  8  1  0
 11 17  1  0
  1  6  1  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
M  END

><pIC50 value against TTDS00306>
6.42021640338319

><pIC50 value against TTDR01224>
5.98716277529483

$$$$

          11280715312D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.1167   -1.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  6  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  3  1  0     0  0
 20 19  1  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.55284196865778

$$$$

          11280715542D 1   1.00000     0.00000     0

 62 65  0     1  0            999 V2000
   -0.2871   -1.7908    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4285   -1.3785    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1399   -1.7908    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1399   -2.6155    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8176   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4285   -3.0279    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2871   -2.6155    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8285   -3.9130    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6199   -4.1525    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0912   -3.4729    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5895   -2.8156    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9157   -3.4540    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3443   -4.1586    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1688   -4.1397    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5974   -4.8444    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5648   -3.4163    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1993   -5.5678    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6272   -6.2720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4526   -6.2536    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8482   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4180   -4.8238    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8821   -6.9575    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2893   -7.6684    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5919   -6.5378    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1751   -7.3822    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4295   -3.8502    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2822   -4.2623    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2812   -5.0846    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9949   -3.8519    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0022   -3.0287    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7176   -2.6160    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4327   -3.0293    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7179   -1.7902    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0012   -1.3782    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0009   -0.5534    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4295   -0.5525    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1452   -0.1405    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2825   -0.1451    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2802    0.6761    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.9924    1.0925    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7086    0.6818    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7126   -0.1457    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8599   -0.5543    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5757   -0.1423    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8589   -1.3801    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4233   -0.5552    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1335   -0.1446    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1328    0.6758    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8441   -0.5541    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4221    1.0973    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4190    1.9230    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1325    2.3385    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7023    2.3331    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9890    1.9177    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2727    2.3272    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2692    3.1523    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4401    1.9117    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4327    1.0836    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1420    0.6701    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8549    1.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5643    0.6642    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8583    1.8989    0.0000 O   0  0  0  0  0  0           0  0  0
  7 30  1  1     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
  1  7  1  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 31 33  2  0     0  0
 12 13  1  0     0  0
  1 34  1  6     0  0
 13 14  1  0     0  0
 35 34  1  6     0  0
 14 15  1  0     0  0
  2 36  1  1     0  0
 14 16  2  0     0  0
 36 37  1  0     0  0
 35 38  1  0     0  0
 15 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 35 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
 21 15  1  0     0  0
 37 43  1  0     0  0
 19 22  1  0     0  0
 43 44  1  0     0  0
 22 23  1  0     0  0
 43 45  2  0     0  0
  8  9  2  0     0  0
 42 46  1  6     0  0
 22 24  2  0     0  0
 46 47  1  0     0  0
 22 25  2  0     0  0
 47 48  2  0     0  0
  1  2  1  0     0  0
 47 49  1  0     0  0
  2  3  1  0     0  0
 41 50  1  1     0  0
  5  8  1  0     0  0
 50 51  1  0     0  0
  9 10  1  0     0  0
 51 52  2  0     0  0
 10 11  2  0     0  0
 51 53  1  0     0  0
 40 54  1  6     0  0
  6 26  1  6     0  0
 54 55  1  0     0  0
 11  5  1  0     0  0
 55 56  2  0     0  0
 26 27  1  0     0  0
 55 57  1  0     0  0
  3  4  1  0     0  0
 39 58  1  1     0  0
 27 28  2  0     0  0
 58 59  1  0     0  0
  4  5  1  1     0  0
 59 60  1  0     0  0
 27 29  1  0     0  0
 60 61  1  0     0  0
  4  6  1  0     0  0
 60 62  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.1249387366083

><pIC50 value against TTDR01224>
5.03621217265444

$$$$

          11280715392D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    7.1792    1.1333    0.0000 N   0  3  0  0  0  0           0  0  0
   10.7375   -0.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9792   -2.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.8417    0.0000 O   0  5  0  0  0  0           0  0  0
   11.1750    0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3042   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4500   -0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  3  2  0     0  0
 14  5  1  0     0  0
 15  4  2  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 20  7  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 17  1  0     0  0
 14 17  2  0     0  0
 19  6  2  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDS00306>
7.30102999566398

><pIC50 value against TTDR01224>
5.15490195998574

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.6667    0.6625    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.6333    0.6583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9542    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4625    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8083    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -0.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3458   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.4125    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  7  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 22  1  0     0  0
 21  4  2  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25  6  2  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 20 23  2  0     0  0
 27 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0268721464003

><pIC50 value against TTDR01224>
5.44369749923271

$$$$

  SciTegic01161211232D

 28 30  0  0  0  0            999 V2000
   -0.4057  -16.8351    0.0000 C   0  0
   -1.1197  -17.2470    0.0000 C   0  0
   -1.8321  -16.8314    0.0000 O   0  0
   -2.5464  -17.2440    0.0000 C   0  0  2  0  0  0
   -3.2623  -16.8246    0.0000 O   0  0
   -3.9744  -17.2337    0.0000 C   0  0  1  0  0  0
   -3.9785  -18.0589    0.0000 C   0  0  2  0  0  0
   -3.2642  -18.4734    0.0000 C   0  0  1  0  0  0
   -2.5458  -18.0626    0.0000 C   0  0  1  0  0  0
   -1.8322  -18.4763    0.0000 O   0  0
   -4.6943  -18.4689    0.0000 O   0  0
   -3.2668  -19.2982    0.0000 O   0  0
   -4.6874  -16.8187    0.0000 C   0  0
   -4.6844  -15.9938    0.0000 O   0  0
    0.3110  -17.2368    0.0000 N   0  0
    0.9199  -16.6803    0.0000 N   0  0
    0.5786  -15.9292    0.0000 N   0  0
   -0.2410  -16.0217    0.0000 C   0  0
    0.9825  -15.2147    0.0000 C   0  0
    1.8084  -15.2098    0.0000 C   0  0
    2.2154  -14.4932    0.0000 C   0  0
    1.7975  -13.7810    0.0000 C   0  0
    0.9685  -13.7899    0.0000 C   0  0
    0.5652  -14.5071    0.0000 C   0  0
    2.2036  -13.0630    0.0000 S   0  0
    3.0285  -13.0556    0.0000 N   0  0
    2.1955  -12.2358    0.0000 O   0  0
    1.4831  -12.6482    0.0000 O   0  0
 13 14  1  0
  1 15  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  1  2  0
  8  9  1  0
 19 20  2  0
  9 10  1  6
 20 21  1  0
  2  3  1  0
 21 22  2  0
  7 11  1  6
 22 23  1  0
  1  2  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
  8 12  1  1
 22 25  1  0
  4  3  1  1
 25 26  1  0
  6 13  1  1
 25 27  2  0
  4  5  1  0
 25 28  2  0
M  END

><pIC50 value against TTDS00306>
8.06048074738138

><pIC50 value against TTDR01224>
8.15490195998574

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.2042    0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.1083    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7917    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8750    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9375    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625    0.8583    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4750   -1.5167    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.2042   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -3.0792    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  2  2  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 15  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  3  2  0     0  0
 13  5  1  0     0  0
 14 16  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 25  1  0     0  0
 23 26  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 29  1  0     0  0
  4  6  1  0     0  0
 23 27  2  0     0  0
  8 14  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00306>
5.00436480540245

><pIC50 value against TTDR01224>
5.04575749056067

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 39  0     0  0            999 V2000
   -0.5750   -9.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2583   -8.5042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3000   -9.5417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6208  -10.0500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5333   -7.9750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3458  -10.5792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2125   -7.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -4.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4958   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625  -11.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -6.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -8.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9708   -8.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1750   -8.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0042   -8.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3000   -9.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9375   -9.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1333   -7.9500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -7.8417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2208  -10.0250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0333   -9.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0333   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542  -10.6042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0625  -10.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3875   -7.4917    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8458   -7.4750    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0500   -3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625  -11.6875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9583  -11.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2875  -11.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1000   -5.9000    0.0000 Br  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  5  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 34  1  0     0  0
 13 15  1  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16  8  2  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26  4  1  0     0  0
 27  4  1  0     0  0
 28  9  2  0     0  0
 29  6  1  0     0  0
 30  6  1  0     0  0
 31  7  1  0     0  0
 32  7  1  0     0  0
 33  8  1  0     0  0
 34 35  2  0     0  0
 35 14  1  0     0  0
 36 10  1  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 15  1  0     0  0
 13 12  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.16115090926274

><pIC50 value against TTDR01224>
5.60205999132796

$$$$

  Mrv0541 04051115152D          

 15 15  0  0  0  0            999 V2000
    1.5293    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8149   -0.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5293   -1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1004   -1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -0.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3285   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1004    1.4496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
M  END

><pIC50 value against TTDS00306>
5.34198860334289

><pIC50 value against TTDR01224>
5.43062609038495

$$$$

  SciTegic05161214222D

 40 42  0  0  0  0            999 V2000
   12.5612  -25.1281    0.0000 C   0  0
   12.5601  -25.9544    0.0000 C   0  0
   13.2739  -26.3667    0.0000 C   0  0
   13.9893  -25.9539    0.0000 C   0  0
   13.9865  -25.1246    0.0000 C   0  0
   13.2721  -24.7160    0.0000 C   0  0
   14.7035  -26.3647    0.0000 S   0  0
   15.4163  -25.9517    0.0000 N   0  0
   14.2853  -27.0755    0.0000 O   0  0
   15.1091  -27.0755    0.0000 O   0  0
   11.1339  -23.4809    0.0000 N   0  0
   10.4205  -23.8929    0.0000 C   0  0
    9.7070  -23.4812    0.0000 N   0  0
   10.4207  -24.7167    0.0000 S   0  0
    9.7068  -22.6573    0.0000 C   0  0  2  0  0  0
   11.8475  -23.8926    0.0000 N   0  0
   11.8477  -24.7164    0.0000 C   0  0
   11.1343  -25.1285    0.0000 O   0  0
   10.4224  -22.2390    0.0000 O   0  0
   10.4251  -21.4206    0.0000 C   0  0  1  0  0  0
    9.7129  -21.0031    0.0000 C   0  0  2  0  0  0
    8.9954  -21.4134    0.0000 C   0  0  1  0  0  0
    8.9943  -22.2412    0.0000 C   0  0  1  0  0  0
    8.2770  -22.6487    0.0000 O   0  0
    8.2825  -20.9981    0.0000 O   0  0
    9.7131  -20.1793    0.0000 O   0  0
   11.1380  -21.0083    0.0000 C   0  0
   11.8507  -21.4241    0.0000 O   0  0
   10.4302  -19.7712    0.0000 C   0  0  1  0  0  0
   11.1374  -20.1857    0.0000 O   0  0
   11.8512  -19.7788    0.0000 C   0  0  1  0  0  0
   11.8579  -18.9585    0.0000 C   0  0  2  0  0  0
   11.1455  -18.5395    0.0000 C   0  0  1  0  0  0
   10.4264  -18.9489    0.0000 C   0  0  1  0  0  0
    9.7131  -18.5343    0.0000 O   0  0
   11.1500  -17.7157    0.0000 O   0  0
   12.5731  -18.5504    0.0000 O   0  0
   12.5614  -20.1986    0.0000 C   0  0
   12.5564  -21.0223    0.0000 O   0  0
    9.7153  -19.3593    0.0000 H   0  0
  2  3  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  4  7  1  0
 15 13  1  1
  3  4  2  0
 11 16  1  0
  7  8  1  0
 16 17  1  0
 17  1  1  0
 17 18  2  0
  7  9  2  0
  4  5  1  0
  7 10  2  0
 15 19  1  0
 15 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  6
 20 27  1  1
 27 28  1  0
 29 26  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 33 36  1  1
 32 37  1  6
 31 38  1  1
 38 39  1  0
 29 40  1  1
M  END

><pIC50 value against TTDS00306>
6.96257350205938

><pIC50 value against TTDR01224>
5.32057210338788

$$$$

  SciTegic01181116592D

 38 42  0  0  0  0            999 V2000
   15.1694   -9.1875    0.0000 C   0  0
   15.1682  -10.0148    0.0000 C   0  0
   15.8831  -10.4277    0.0000 C   0  0
   16.5995  -10.0144    0.0000 C   0  0
   16.5966   -9.1838    0.0000 C   0  0
   15.8813   -8.7747    0.0000 C   0  0
   15.8793   -7.9498    0.0000 N   0  0
   16.5453   -7.4628    0.0000 C   0  0
   16.2884   -6.6789    0.0000 C   0  0
   15.4629   -6.6814    0.0000 C   0  0
   15.2105   -7.4668    0.0000 C   0  0
   17.3307   -7.7154    0.0000 C   0  0
   16.6955   -5.9613    0.0000 C   0  0
   17.5205   -5.9552    0.0000 N   0  0
   16.2777   -5.2500    0.0000 O   0  0
   15.8829  -11.2527    0.0000 S   0  0
   16.5972  -11.6654    0.0000 N   0  0
   15.0792  -11.4625    0.0000 O   0  0
   15.6625  -12.0458    0.0000 O   0  0
   14.5009   -7.8859    0.0000 C   0  0
   13.7836   -7.4760    0.0000 C   0  0
   13.7987   -9.1260    0.0000 C   0  0
   14.5072   -8.7074    0.0000 C   0  0
   17.9276   -5.2376    0.0000 C   0  0
   18.7526   -5.2314    0.0000 C   0  0
   19.1596   -4.5140    0.0000 N   0  0
   19.9830   -4.5084    0.0000 C   0  0
   20.2340   -3.7225    0.0000 C   0  0
   19.5640   -3.2409    0.0000 C   0  0
   18.8992   -3.7292    0.0000 C   0  0
   13.0767   -8.7180    0.0000 C   0  0
   13.0761   -7.8945    0.0000 C   0  0
   12.3668   -9.1317    0.0000 C   0  0
   11.6499   -8.7211    0.0000 C   0  0
   10.9380   -9.1365    0.0000 C   0  0
   10.9418   -9.9624    0.0000 C   0  0
   11.6633  -10.3711    0.0000 C   0  0
   12.3723   -9.9533    0.0000 C   0  0
  2  3  1  0
 16 19  2  0
  8  9  2  0
  9 10  1  0
 20 21  2  0
 21 32  1  0
 10 11  2  0
 31 22  1  0
 11  7  1  0
 22 23  2  0
 23 20  1  0
 11 20  1  0
  6  7  1  0
 14 24  1  0
  5  6  2  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
 26 27  1  0
  6  1  1  0
  9 13  1  0
  7  8  1  0
 13 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  1  2  2  0
 13 15  2  0
 31 32  2  0
  3  4  2  0
  3 16  1  0
 33 34  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
  4  5  1  0
 36 37  1  0
 16 18  2  0
 37 38  2  0
 38 33  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00306>
6.21896306137887

><pIC50 value against TTDR01224>
5.16755495882589

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 37  0     0  0            999 V2000
   -1.0958   -3.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0875   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -3.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5125   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4667   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -6.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -5.7292    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  3  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 23  1  0     0  0
  9 22  1  0     0  0
 10 21  1  0     0  0
 11 25  1  0     0  0
 12  1  1  0     0  0
 13 16  1  0     0  0
 14 27  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17 10  2  0     0  0
 18  9  2  0     0  0
 19  8  2  0     0  0
 20 11  2  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 33  1  0     0  0
 25 24  1  0     0  0
 26 13  1  0     0  0
 27 32  1  0     0  0
 28 11  1  0     0  0
 29  8  1  0     0  0
 30 10  1  0     0  0
 31  9  1  0     0  0
 32 24  1  0     0  0
 33 26  1  0     0  0
 34  2  1  0     0  0
 35  3  1  0     0  0
 36 34  2  0     0  0
 37 36  1  0     0  0
 37 35  2  0     0  0
M  END

><pIC50 value against TTDS00306>
6.67778070526608

><pIC50 value against TTDR01224>
5.06550154875643

$$$$

          11280714542D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    7.2917   -4.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6875   -2.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3875   -3.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6750   -2.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1500   -2.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9125   -3.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4500   -1.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3375   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -5.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -0.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6792   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3875   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.8417    0.0000 H   0  0  0  0  0  0           0  0  0
    3.6667   -3.8500    0.0000 H   0  0  0  0  0  0           0  0  0
    1.3792   -5.1625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7 29  1  1     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  8  2  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 27  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 18  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20 12  1  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  1  1  0     0  0
 24 19  1  0     0  0
 25  9  1  0     0  0
 26  8  1  0     0  0
 27 26  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 15  1  0     0  0
  2 33  1  1     0  0
 34 17  1  0     0  0
 35 34  1  0     0  0
  3 36  1  1     0  0
 35 37  1  6     0  0
 29 38  1  6     0  0
  5 39  1  6     0  0
  4 40  1  6     0  0
  9 41  1  1     0  0
 13 15  2  0     0  0
 16  4  1  0     0  0
  5  6  1  0     0  0
 24  9  1  0     0  0
 35 25  1  0     0  0
M  END

><pIC50 value against TTDS00306>
7.53760200210104

><pIC50 value against TTDR01224>
6.44369749923271

$$$$

  SciTegic01161211252D

 19 19  0  0  0  0            999 V2000
    0.8486  -11.3583    0.0000 C   0  0
    1.5622  -12.5985    0.0000 C   0  0
    2.2787  -12.1852    0.0000 C   0  0
    2.2758  -11.3547    0.0000 C   0  0
    1.5604  -10.9455    0.0000 C   0  0
    1.5580  -10.1205    0.0000 S   0  0
    2.2712   -9.7059    0.0000 N   0  0
    1.1375   -9.4000    0.0000 O   0  0
    0.7542  -10.3292    0.0000 O   0  0
    1.5620  -13.4235    0.0000 N   0  0
    0.8474  -13.8359    0.0000 C   0  0
    0.8472  -14.6609    0.0000 O   0  0
    0.1331  -13.4232    0.0000 C   0  0
    0.1333  -12.5982    0.0000 C   0  0
   -0.5815  -13.8355    0.0000 C   0  0
    0.8479  -12.1859    0.0000 C   0  0
   -0.5811  -12.1855    0.0000 C   0  0
   -0.5809  -11.3605    0.0000 C   0  0
   -1.2959  -13.4228    0.0000 C   0  0
  6  9  2  0
 16  2  1  0
  2 10  1  0
  4  5  2  0
 10 11  1  0
  5  1  1  0
 11 12  2  0
  1 16  2  0
 11 13  1  0
  5  6  1  0
 13 14  1  0
  2  3  2  0
 13 15  1  0
  6  7  1  0
 14 17  1  0
  6  8  2  0
 17 18  1  0
  3  4  1  0
 15 19  1  0
M  END

><pIC50 value against TTDS00306>
6.49349496759513

><pIC50 value against TTDR01224>
5.80687540164554

$$$$

          11280714532D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.8125   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -5.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1542   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542   -4.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7250   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9000   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -5.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -5.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -5.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -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  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 22  1  0     0  0
 15  6  2  0     0  0
 16 10  2  0     0  0
 17 14  2  0     0  0
 18 21  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
  5  6  1  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.22184874961636

><pIC50 value against TTDR01224>
7.18708664335714

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
   -2.0056    2.4959    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0068    1.6685    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2919    1.2556    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5755    1.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5784    2.4995    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2937    2.9086    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7202    2.9082    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4375    3.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3083    3.6230    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1298    2.1921    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1396    1.2576    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8534    1.6712    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5686    1.2598    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8521    2.4962    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2824    1.6735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9975    1.2621    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7113    1.6757    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4264    1.2643    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1403    1.6779    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8554    1.2666    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5692    1.6802    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8567    0.4416    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2843    1.2688    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2818    0.4447    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9961    0.0334    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7109    0.4471    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7070    1.2764    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9921    1.6840    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4266    0.0367    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1375   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0083    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8483   -0.5517    0.0000 O   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  7 10  2  0     0  0
 20 21  1  0     0  0
  2  3  2  0     0  0
 20 22  2  0     0  0
  4 11  1  0     0  0
 21 23  1  0     0  0
  5  6  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
  1  7  1  0     0  0
 29 30  1  0     0  0
 13 15  1  0     0  0
 29 31  2  0     0  0
  3  4  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDS00306>
7.0268721464003

><pIC50 value against TTDR01224>
7.01322826573375

$$$$

          11280715122D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.8042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875   -2.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0917   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.3375    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  9  2  0     0  0
  6  4  1  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  6  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 13  2  0     0  0
 17  2  1  0     0  0
 18  7  2  0     0  0
 19 12  2  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 20  2  0     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
  8  6  2  0     0  0
 22 16  1  0     0  0
 24 11  2  0     0  0
M  END

><pIC50 value against TTDS00306>
8.52287874528034

><pIC50 value against TTDR01224>
7.74472749489669

$$$$
