
  SciTegic12111210002D

 27 30  0  0  0  0            999 V2000
   -1.1583   -1.8917    0.0000 C   0  0
   -1.9333   -1.8917    0.0000 N   0  0
   -0.7625   -2.4500    0.0000 C   0  0
   -1.5458   -3.4667    0.0000 S   0  0
   -0.5375   -1.5542    0.0000 N   0  0
   -0.9708   -3.1750    0.0000 C   0  0
   -2.3625   -2.4875    0.0000 C   0  0
   -2.1625   -3.1750    0.0000 C   0  0
    0.7042   -0.8417    0.0000 N   0  0
    0.0792   -1.9167    0.0000 C   0  0
   -0.5375   -0.8667    0.0000 C   0  0
    0.7042   -1.5542    0.0000 C   0  0
    0.0792   -0.4917    0.0000 C   0  0
   -0.0708   -2.2792    0.0000 C   0  0
   -0.4458   -3.6625    0.0000 C   0  0
    1.3000   -0.4917    0.0000 C   0  0
    4.3667   -0.8542    0.0000 O   0  0
   -3.0458   -2.3000    0.0000 C   0  0
   -2.6833   -3.6667    0.0000 C   0  0
    2.5083   -0.5042    0.0000 O   0  0
    3.7542   -0.5042    0.0000 C   0  0
    1.9292   -0.8292    0.0000 C   0  0
    3.1417   -0.8417    0.0000 C   0  0
    0.4250   -2.7917    0.0000 C   0  0
    0.2292   -3.4917    0.0000 C   0  0
   -3.3750   -3.4917    0.0000 C   0  0
   -3.5625   -2.8167    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  6  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  7  1  0
  9 13  1  0
 10  5  1  0
 11  5  1  0
 12 10  1  0
 13 11  1  0
 14  3  2  0
 15  6  2  0
 16  9  1  0
 17 21  1  0
 18  7  2  0
 19  8  2  0
 20 22  1  0
 21 23  1  0
 22 16  1  0
 23 20  1  0
 24 14  1  0
 25 15  1  0
 26 27  2  0
 27 18  1  0
  9 12  1  0
  8  4  1  0
 24 25  2  0
 26 19  1  0
M  END

><pIC50 value against TTDS00027>
8.34678748622466

><pIC50 value against TTDS00086>
8.33733659042596

$$$$

  SciTegic01161211222D

 31 34  0  0  0  0            999 V2000
   -4.1086    0.1431    0.0000 N   0  0
   -3.3922    0.5565    0.0000 C   0  0
   -3.3950    1.3870    0.0000 N   0  0
   -4.1104    1.7961    0.0000 C   0  0
   -4.1129    2.6211    0.0000 N   0  0
   -3.3996    3.0358    0.0000 C   0  0
   -4.8286    3.0315    0.0000 C   0  0
   -2.6770    0.1451    0.0000 N   0  0
   -1.9632    0.5587    0.0000 C   0  0  2  0  0  0
   -1.2498    0.1417    0.0000 C   0  0
   -0.5381    0.5518    0.0000 C   0  0
   -0.5351    1.3771    0.0000 C   0  0  1  0  0  0
   -1.2501    1.7907    0.0000 C   0  0
   -1.9680    1.3789    0.0000 C   0  0
    0.1803    1.7880    0.0000 N   0  0
    0.8938    1.3740    0.0000 C   0  0
    1.6092    1.7849    0.0000 C   0  0
    0.8920    0.5490    0.0000 O   0  0
    2.3196    1.3684    0.0000 C   0  0
    3.0345    1.7787    0.0000 C   0  0
    3.0368    2.6045    0.0000 C   0  0
    2.3182    3.0185    0.0000 C   0  0
    1.6062    2.6059    0.0000 C   0  0
   -4.8234    0.5560    0.0000 C   0  0
   -4.8211    1.3816    0.0000 C   0  0
   -5.5338    1.7945    0.0000 C   0  0
   -6.2507    1.3831    0.0000 C   0  0
   -6.2524    0.5544    0.0000 C   0  0
   -5.5343    0.1451    0.0000 C   0  0
    3.7516    3.0164    0.0000 F   0  0
    3.7478    1.3642    0.0000 F   0  0
  2  3  1  0
 12 15  1  1
  5  7  1  0
 15 16  1  0
 16 17  1  0
  2  8  1  0
 16 18  2  0
  3  4  2  0
 17 19  2  0
  9  8  1  1
 19 20  1  0
  9 10  1  0
 20 21  2  0
  4 25  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
 23 17  1  0
  4  5  1  0
 24  1  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
  9 14  1  0
 26 27  1  0
 10 11  1  0
 27 28  2  0
 11 12  1  0
 28 29  1  0
 29 24  2  0
 12 13  1  0
 21 30  1  0
 13 14  1  0
 20 31  1  0
M  END

><pIC50 value against TTDS00027>
6.52287874528034

><pIC50 value against TTDS00086>
6.82390874094432

$$$$

  SciTegic01161211242D

 27 29  0  0  0  0            999 V2000
    5.2444  -13.3625    0.0000 C   0  0
    5.2432  -14.1898    0.0000 C   0  0
    5.9581  -14.6027    0.0000 N   0  0
    6.6745  -14.1894    0.0000 C   0  0
    6.6716  -13.3588    0.0000 N   0  0
    5.9563  -12.9497    0.0000 C   0  0
    5.9538  -12.1247    0.0000 N   0  0
    6.6670  -11.7101    0.0000 C   0  0
    5.2381  -11.7143    0.0000 C   0  0
    7.3896  -14.6007    0.0000 N   0  0
    8.1034  -14.1871    0.0000 C   0  0  2  0  0  0
    8.8169  -14.6042    0.0000 C   0  0
    9.5286  -14.1941    0.0000 C   0  0
    9.5315  -13.3687    0.0000 C   0  0  1  0  0  0
    8.8166  -12.9551    0.0000 C   0  0
    8.0987  -13.3669    0.0000 C   0  0
   10.2469  -12.9578    0.0000 N   0  0
   10.9605  -13.3719    0.0000 C   0  0
   11.6759  -12.9609    0.0000 C   0  0
   10.9587  -14.1969    0.0000 O   0  0
   12.3863  -13.3774    0.0000 C   0  0
   13.1012  -12.9672    0.0000 C   0  0
   13.1034  -12.1413    0.0000 C   0  0
   12.3849  -11.7274    0.0000 C   0  0
   11.6729  -12.1400    0.0000 C   0  0
   13.8145  -13.3816    0.0000 C   0  0
    4.5298  -12.9501    0.0000 C   0  0
  6  7  1  0
  3  4  2  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  8  1  0
 14 17  1  1
 17 18  1  0
  7  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
  4 10  1  0
 19 21  2  0
  2  3  1  0
 21 22  1  0
 11 10  1  1
 22 23  2  0
 11 12  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 19  1  0
  6  1  1  0
 22 26  1  0
  1  2  2  0
  1 27  1  0
M  END

><pIC50 value against TTDS00027>
5.5543957967264

><pIC50 value against TTDS00086>
5.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.0667   -6.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -6.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -6.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2292   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -6.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5542   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6000   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7542   -7.1500    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -5.0417    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  2  1  0     0  0
  5  3  1  0     0  0
  6 21  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 10  2  0     0  0
 13 29  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18 12  1  0     0  0
 19 27  2  0     0  0
 20 14  2  0     0  0
 21 31  1  0     0  0
 22 30  1  0     0  0
 23 19  1  0     0  0
 24  8  2  0     0  0
 25 11  1  0     0  0
 26 11  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 32  1  0     0  0
 30 13  1  0     0  0
 31 13  1  0     0  0
 32 33  1  0     0  0
 33 15  1  0     0  0
 32 34  1  6     0  0
 35 18  1  0     0  0
 36 12  1  0     0  0
 37 10  1  0     0  0
 38 23  1  0     0  0
 39 23  1  0     0  0
 40 35  1  0     0  0
 41 35  1  0     0  0
 42 43  1  0     0  0
 43 37  2  0     0  0
  4  5  2  0     0  0
 28 19  1  0     0  0
  9 20  1  0     0  0
 22  6  1  0     0  0
 36 42  2  0     0  0
M  END

><pIC50 value against TTDS00027>
9.48148606012211

><pIC50 value against TTDS00086>
7.42021640338319

$$$$

  SciTegic12111209592D

 22 25  0  0  0  0            999 V2000
    6.0917   -5.1042    0.0000 C   0  0
    5.4625   -5.4125    0.0000 C   0  0
    6.7292   -5.4167    0.0000 C   0  0
    6.1000   -4.3917    0.0000 C   0  0
    5.7542   -6.6625    0.0000 C   0  0
    6.4500   -6.6667    0.0000 C   0  0
    6.1000   -2.9792    0.0000 N   0  0
    6.8917   -6.1167    0.0000 C   0  0
    5.3042   -6.1125    0.0000 C   0  0
    5.4917   -4.0417    0.0000 C   0  0
    6.7125   -4.0417    0.0000 C   0  0
    5.4917   -3.3292    0.0000 C   0  0
    6.7125   -3.3375    0.0000 C   0  0
    4.9417   -4.9292    0.0000 C   0  0
    7.2542   -4.9292    0.0000 C   0  0
    6.1000   -2.2750    0.0000 C   0  0
    7.5750   -6.3167    0.0000 C   0  0
    4.6292   -6.3167    0.0000 C   0  0
    7.9375   -5.1417    0.0000 C   0  0
    4.2542   -5.1375    0.0000 C   0  0
    8.0917   -5.8375    0.0000 C   0  0
    4.1042   -5.8292    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  9  1  0
  6  8  1  0
  7 13  1  0
  8  3  1  0
  9  2  2  0
 10  4  1  0
 11  4  1  0
 12 10  1  0
 13 11  1  0
 14  2  1  0
 15  3  2  0
 16  7  1  0
 17  8  2  0
 18  9  1  0
 19 15  1  0
 20 14  2  0
 21 19  2  0
 22 20  1  0
  7 12  1  0
  6  5  2  0
 21 17  1  0
 22 18  2  0
M  END

><pIC50 value against TTDS00027>
7.27572413039921

><pIC50 value against TTDS00086>
9.36653154442041

$$$$

  SciTegic01161211212D

 28 31  0  0  0  0            999 V2000
    3.8407  -11.3832    0.0000 N   0  0
    3.1243  -10.9740    0.0000 C   0  0
    3.1191  -10.1514    0.0000 C   0  0
    3.8323   -9.7344    0.0000 N   0  0
    4.5487  -10.1436    0.0000 C   0  0
    4.5519  -10.9698    0.0000 C   0  0
    3.8292   -8.9082    0.0000 C   0  0
    4.5424   -8.4911    0.0000 C   0  0
    4.5372   -7.6686    0.0000 C   0  0
    5.2504   -7.2515    0.0000 C   0  0
    5.2452   -6.4289    0.0000 C   0  0
    5.9584   -6.0119    0.0000 C   0  0
    6.6748   -6.4211    0.0000 C   0  0
    6.6780   -7.2473    0.0000 C   0  0
    5.9668   -7.6607    0.0000 C   0  0
    3.8439  -12.2094    0.0000 C   0  0
    4.5603  -12.6185    0.0000 C   0  0
    5.2735  -12.2015    0.0000 C   0  0
    5.9899  -12.6107    0.0000 C   0  0
    5.9930  -13.4369    0.0000 C   0  0
    5.2798  -13.8539    0.0000 C   0  0
    4.5634  -13.4447    0.0000 C   0  0
    3.1307  -12.6264    0.0000 C   0  0
    3.1359  -13.4490    0.0000 C   0  0
    2.4226  -13.8660    0.0000 C   0  0
    1.7063  -13.4569    0.0000 C   0  0
    1.7031  -12.6307    0.0000 C   0  0
    2.4143  -12.2173    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  4  7  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
  1 16  1  0
M  END

><pIC50 value against TTDS00027>
6.24184537803261

><pIC50 value against TTDS00086>
8.06439198148213

$$$$

  SciTegic07061118172D

 46 51  0  0  0  0            999 V2000
    7.3424  -13.0398    0.0000 C   0  0
    7.3716  -13.8631    0.0000 C   0  0
    8.1018  -14.2474    0.0000 C   0  0
    8.8010  -13.8064    0.0000 C   0  0
    8.7655  -12.9769    0.0000 C   0  0
    8.0350  -12.5964    0.0000 C   0  0
    9.5325  -14.1897    0.0000 O   0  0
   10.2303  -13.7479    0.0000 C   0  0
   10.9617  -14.1312    0.0000 C   0  0
   11.6595  -13.6895    0.0000 C   0  0
   12.3910  -14.0728    0.0000 N   0  0
   12.3677  -14.9285    0.0000 C   0  0
   12.9939  -15.4385    0.0000 C   0  0
   13.0614  -13.5857    0.0000 C   0  0
   13.8529  -13.8150    0.0000 C   0  0
   14.1806  -14.6099    0.0000 C   0  0
   13.7947  -15.3012    0.0000 C   0  0
    6.6250  -12.6353    0.0000 C   0  0
    4.0708  -15.1533    0.0000 C   0  0
    4.8967  -15.1533    0.0000 C   0  0
    5.1538  -14.3684    0.0000 C   0  0
    4.4838  -13.8812    0.0000 N   0  0
    3.8181  -14.3684    0.0000 C   0  0  2  0  0  0
   -0.5594  -16.8384    0.0000 C   0  0
   -0.5670  -17.6665    0.0000 C   0  0
    0.1453  -18.0854    0.0000 C   0  0
    0.8657  -17.6773    0.0000 C   0  0
    0.8693  -16.8459    0.0000 C   0  0
    0.1564  -16.4307    0.0000 C   0  0
    1.5827  -16.4339    0.0000 C   0  0
    1.5831  -15.6099    0.0000 C   0  0
    2.2985  -15.1992    0.0000 N   0  0
    2.2958  -14.3741    0.0000 N   0  0
    1.5784  -13.9630    0.0000 C   0  0
    1.5742  -13.1371    0.0000 O   0  0
    0.8687  -15.2068    0.0000 C   0  0
    0.8641  -14.3862    0.0000 C   0  0
    0.1523  -13.9818    0.0000 C   0  0
   -0.5553  -14.3967    0.0000 C   0  0
   -0.5467  -15.2204    0.0000 C   0  0
    0.1657  -15.6211    0.0000 C   0  0
    3.0094  -13.9589    0.0000 C   0  0
   -1.2857  -18.0733    0.0000 Cl  0  0
    4.4826  -13.0553    0.0000 C   0  0
    5.1971  -12.6413    0.0000 C   0  0
    5.9130  -13.0531    0.0000 C   0  0
 23 19  1  0
  5  6  2  0
  6  1  1  0
 24 25  2  0
  1  2  2  0
 25 26  1  0
  4  7  1  0
 26 27  2  0
  3  4  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 29 24  1  0
 11 12  1  0
 28 30  1  0
 12 13  1  0
 30 31  1  0
 11 14  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
 16 17  1  0
 33 34  1  0
 34 37  1  0
 36 31  1  0
 17 13  1  0
 34 35  2  0
 14 15  1  0
 36 37  2  0
 19 20  1  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
  4  5  1  0
 39 40  1  0
  9 10  1  0
 40 41  2  0
 41 36  1  0
  2  3  1  0
 33 42  1  0
 10 11  1  0
 25 43  1  0
 23 42  1  1
 20 21  1  0
 22 44  1  0
 21 22  1  0
 44 45  1  0
 22 23  1  0
 45 46  1  0
 46 18  1  0
 18  1  1  0
M  END

><pIC50 value against TTDS00027>
7.5

><pIC50 value against TTDS00086>
7.6

$$$$

  CDK    9/16/09,10:4

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.4055  -17.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043  -18.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172  -18.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366  -18.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334  -17.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152  -17.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114  -16.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239  -16.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459  -17.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623  -17.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748  -17.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913  -17.6736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907  -17.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900  -16.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234  -17.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350  -17.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471  -17.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506  -18.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360  -18.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177  -18.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664  -18.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796  -18.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953  -18.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057  -18.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209  -18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237  -19.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054  -20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932  -19.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389  -20.1451    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 20  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 
 19 20  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 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
6.48811663902113

><pIC50 value against TTDS00086>
6.42712839779952

$$$$

  SciTegic01161211222D

 30 34  0  0  0  0            999 V2000
    4.5743   -5.7510    0.0000 C   0  0
   10.5326   -3.0454    0.0000 C   0  0
    4.9141   -5.0094    0.0000 N   0  0
    9.8696   -3.5344    0.0000 N   0  0
    3.7539   -5.6558    0.0000 N   0  0
   11.1997   -3.5344    0.0000 N   0  0
    3.5882   -4.8520    0.0000 C   0  0
    4.3091   -4.4418    0.0000 C   0  0
   10.1224   -4.3175    0.0000 C   0  0
   10.9428   -4.3175    0.0000 C   0  0
    5.6102   -4.5702    0.0000 C   0  0
    2.8796   -4.4252    0.0000 C   0  0
    7.0189   -3.7000    0.0000 N   0  0
    4.9763   -6.4720    0.0000 O   0  0
    4.3175   -3.6214    0.0000 C   0  0
   10.5326   -2.2168    0.0000 O   0  0
    6.3436   -4.9597    0.0000 C   0  0
    5.5895   -3.7415    0.0000 C   0  0
    7.0397   -4.5246    0.0000 C   0  0
    6.2897   -3.3106    0.0000 C   0  0
    2.8838   -3.6048    0.0000 C   0  0
    9.1238   -3.1822    0.0000 C   0  0
    8.4402   -3.6545    0.0000 C   0  0
    3.6090   -3.1988    0.0000 C   0  0
    7.7150   -3.2609    0.0000 C   0  0
    2.1836   -3.1863    0.0000 Cl  0  0
    9.7122   -5.0260    0.0000 C   0  0
   11.3613   -5.0260    0.0000 C   0  0
   10.1224   -5.7428    0.0000 C   0  0
   10.9428   -5.7428    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4 22  1  0
  5  1  1  0
  6  2  1  0
  7  5  1  0
  8  3  1  0
  9  4  1  0
 10  9  1  0
 11  3  1  0
 12  7  2  0
 13 20  1  0
 14  1  2  0
 15  8  2  0
 16  2  2  0
 17 11  1  0
 18 11  1  0
 19 17  1  0
 20 18  1  0
 21 12  1  0
 22 23  1  0
 23 25  1  0
 24 15  1  0
 25 13  1  0
 26 21  1  0
 27  9  2  0
 28 10  2  0
 29 27  1  0
 30 29  2  0
  7  8  1  0
 19 13  1  0
 24 21  2  0
  6 10  1  0
 30 28  1  0
M  END

><pIC50 value against TTDS00027>
6.28066871301627

><pIC50 value against TTDS00086>
6.80687540164554

$$$$

  SciTegic01161211252D

 20 22  0  0  0  0            999 V2000
    3.1166  -23.2042    0.0000 C   0  0
    3.9416  -23.2042    0.0000 C   0  0
    4.1984  -22.4201    0.0000 N   0  0
    3.5291  -21.9333    0.0000 C   0  0
    2.8641  -22.4201    0.0000 N   0  0
    3.5279  -21.1083    0.0000 O   0  0
    2.1592  -21.9959    0.0000 C   0  0
    2.1780  -21.1700    0.0000 C   0  0
    1.4732  -20.7427    0.0000 C   0  0
    0.7492  -21.1401    0.0000 C   0  0
    0.7344  -21.9692    0.0000 C   0  0
    1.4398  -22.3928    0.0000 C   0  0
    4.9150  -22.0095    0.0000 C   0  0
    5.6281  -22.4243    0.0000 C   0  0
    5.6200  -23.2510    0.0000 C   0  0
    6.3290  -23.6657    0.0000 C   0  0
    7.0473  -23.2591    0.0000 C   0  0
    7.0519  -22.4331    0.0000 C   0  0
    6.3384  -22.0138    0.0000 N   0  0
    1.4910  -19.9179    0.0000 Cl  0  0
  5  1  1  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  4  6  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
  2  3  1  0
  7  8  2  0
  3  4  1  0
  8  9  1  0
  4  5  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 10  2  0
  9 20  1  0
M  END

><pIC50 value against TTDS00027>
6.5

><pIC50 value against TTDS00086>
5.7

$$$$

  SciTegic01161211222D

 20 23  0  0  0  0            999 V2000
   15.0314    0.4701    0.0000 N   0  0
   15.8301    0.6573    0.0000 C   0  0
   14.3823    0.9818    0.0000 C   0  0
   16.1879    1.4062    0.0000 C   0  0
   14.3823    1.8056    0.0000 C   0  0
   15.8301    2.1425    0.0000 C   0  0
   14.7942   -0.3162    0.0000 C   0  0
   15.0272    2.3257    0.0000 C   0  0
   16.1547   -0.7364    0.0000 N   0  0
   16.4001    0.0582    0.0000 C   0  0
   13.6709    0.5616    0.0000 N   0  0
   15.3559   -0.9236    0.0000 C   0  0
   17.0116    1.3438    0.0000 C   0  0
   13.6667    2.2091    0.0000 C   0  0
   16.7163   -1.3355    0.0000 C   0  0
   16.2877    2.8290    0.0000 C   0  0
   12.9595    0.9735    0.0000 C   0  0
   12.9595    1.7973    0.0000 C   0  0
   17.4734    2.0302    0.0000 C   0  0
   17.1032    2.7708    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  4  2  0
  7  1  1  0
  8  5  1  0
  9 12  1  0
 10  2  1  0
 11  3  2  0
 12  7  1  0
 13  4  1  0
 14  5  2  0
 15  9  1  0
 16  6  1  0
 17 11  1  0
 18 17  2  0
 19 13  2  0
 20 19  1  0
  9 10  1  0
  8  6  1  0
 14 18  1  0
 20 16  2  0
M  END

><pIC50 value against TTDS00027>
5.5

><pIC50 value against TTDS00086>
8.79588001734407

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
    7.3236  -11.4083    0.0000 C   0  0
    7.3224  -12.2357    0.0000 C   0  0
    8.0372  -12.6485    0.0000 C   0  0
    8.7537  -12.2352    0.0000 C   0  0
    8.7508  -11.4047    0.0000 C   0  0
    8.0354  -10.9955    0.0000 C   0  0
    9.4637  -10.9895    0.0000 C   0  0
    9.4606  -10.1645    0.0000 C   0  0
   10.1753   -9.7541    0.0000 N   0  0
   10.1725   -8.9299    0.0000 N   0  0
    9.4560   -8.5193    0.0000 C   0  0
    9.4518   -7.6943    0.0000 O   0  0
    8.7470   -9.7617    0.0000 C   0  0
    8.7423   -8.9421    0.0000 C   0  0
    8.0313   -8.5380    0.0000 C   0  0
    7.3244   -8.9525    0.0000 C   0  0
    7.3331   -9.7753    0.0000 C   0  0
    8.0446  -10.1756    0.0000 C   0  0
   10.8857   -8.5150    0.0000 C   0  0
   11.6014   -8.9253    0.0000 C   0  0  1  0  0  0
   11.6059   -9.7487    0.0000 C   0  0
   12.3918   -9.9996    0.0000 C   0  0
   12.8733   -9.3296    0.0000 C   0  0
   12.3849   -8.6648    0.0000 N   0  0
   12.6351   -7.8786    0.0000 C   0  0
    6.6090  -10.9960    0.0000 Cl  0  0
 11 12  2  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  6
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
  1 26  1  0
M  END

><pIC50 value against TTDS00027>
6.4

><pIC50 value against TTDS00086>
8.8

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -2.1598    0.4670    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1598   -0.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4481   -0.7666    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7364   -0.3580    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7364    0.4670    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4481    0.8834    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4481    1.7084    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8756    0.8775    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8739   -0.7714    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4481   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7336   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0191   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6954   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4099   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1196   -2.0052    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8319   -1.5962    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8362   -0.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1218   -0.3561    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4033   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5522   -0.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2624   -0.7768    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9780   -0.3677    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9815    0.4582    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2636    0.8733    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5509    0.4618    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2637    1.6983    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9783    2.1106    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  6  7  2  0     0  0
  1  2  1  0     0  0
  1  8  1  0     0  0
  1  6  1  0     0  0
  2  9  2  0     0  0
 14 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 17 20  1  0     0  0
  3 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
 24 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00027>
6.42250820016277

><pIC50 value against TTDS00086>
6.0762380391713

$$$$

  SciTegic12131016252D

 22 23  0  0  0  0            999 V2000
    9.9958   -7.9083    0.0000 C   0  0
    9.9958   -8.7333    0.0000 C   0  0
   10.7079   -9.1417    0.0000 C   0  0
   11.4199   -8.7333    0.0000 N   0  0
   11.4199   -7.9083    0.0000 C   0  0
   10.7079   -7.4917    0.0000 C   0  0
    9.2802   -7.4979    0.0000 C   0  0
    8.5669   -7.9125    0.0000 C   0  0
    7.8512   -7.5021    0.0000 C   0  0
    7.1380   -7.9167    0.0000 C   0  0
   12.1337   -9.1469    0.0000 C   0  0
   12.8488   -8.7354    0.0000 C   0  0
   13.5627   -9.1489    0.0000 C   0  0
   14.2778   -8.7375    0.0000 C   0  0
   14.9916   -9.1510    0.0000 C   0  0
   14.2789   -7.9125    0.0000 O   0  0
   14.9877   -9.9761    0.0000 C   0  0
   15.7007  -10.3895    0.0000 C   0  0
   16.4168   -9.9780    0.0000 C   0  0
   16.4153   -9.1487    0.0000 C   0  0
   15.7017   -8.7390    0.0000 C   0  0
   14.2719  -10.3862    0.0000 C   0  0
  4 11  1  0
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 14 16  2  0
  7  8  1  0
 15 17  2  0
  1  6  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00027>
7.74472749489669

><pIC50 value against TTDS00086>
6.21467016498923

$$$$

  SciTegic07061118172D

 43 47  0  0  0  0            999 V2000
   -5.3124  -14.5218    0.0000 C   0  0
   -5.3200  -15.3496    0.0000 C   0  0
   -4.6078  -15.7684    0.0000 C   0  0
   -3.8878  -15.3603    0.0000 C   0  0
   -3.8842  -14.5293    0.0000 C   0  0
   -4.5967  -14.1142    0.0000 C   0  0
   -3.1709  -14.1174    0.0000 C   0  0
   -3.1705  -13.2939    0.0000 C   0  0
   -2.4555  -12.8831    0.0000 N   0  0
   -2.4582  -12.0585    0.0000 N   0  0
   -3.1751  -11.6475    0.0000 C   0  0
   -3.1793  -10.8221    0.0000 O   0  0
   -3.8848  -12.8908    0.0000 C   0  0
   -3.8894  -12.0707    0.0000 C   0  0
   -4.6008  -11.6663    0.0000 C   0  0
   -5.3083  -12.0812    0.0000 C   0  0
   -5.2996  -12.9044    0.0000 C   0  0
   -4.5874  -13.3051    0.0000 C   0  0
   -1.7450  -11.6434    0.0000 C   0  0
   -6.0445  -15.7563    0.0000 Cl  0  0
   -1.0285  -12.0540    0.0000 C   0  0
   -0.3150  -11.6388    0.0000 N   0  0
    0.4015  -12.0494    0.0000 C   0  0
    1.1149  -11.6342    0.0000 C   0  0
    1.8310  -12.0447    0.0000 C   0  0
    2.5448  -11.6295    0.0000 C   0  0
    3.2609  -12.0401    0.0000 C   0  0
    3.2602  -12.8635    0.0000 C   0  0
    3.9759  -13.2740    0.0000 C   0  0
    4.6903  -12.8587    0.0000 C   0  0
    4.6850  -12.0290    0.0000 C   0  0
    3.9691  -11.6223    0.0000 C   0  0
    5.4072  -13.2683    0.0000 O   0  0
    6.1202  -12.8522    0.0000 C   0  0
    6.8369  -13.2618    0.0000 C   0  0
    7.5502  -12.8456    0.0000 C   0  0
    8.2668  -13.2553    0.0000 N   0  0
    8.2125  -14.1091    0.0000 C   0  0
    8.8196  -14.6414    0.0000 C   0  0
    8.9543  -12.7929    0.0000 C   0  0
    9.7365  -13.0507    0.0000 C   0  0
   10.0351  -13.8569    0.0000 C   0  0
    9.6244  -14.5333    0.0000 C   0  0
  9 10  1  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 14  1  0
 23 24  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
 11 12  2  0
 26 27  1  0
  6  1  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  5  7  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
  2 20  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00027>
6.5

><pIC50 value against TTDS00086>
7.4

$$$$

  SciTegic12111210002D

 22 25  0  0  0  0            999 V2000
    5.0667   -5.9792    0.0000 N   0  0
    5.0667   -7.4042    0.0000 S   0  0
    4.4542   -6.3375    0.0000 C   0  0
    5.6875   -6.3375    0.0000 C   0  0
    4.4542   -7.0375    0.0000 C   0  0
    5.6875   -7.0542    0.0000 C   0  0
    5.0667   -5.2667    0.0000 C   0  0
    3.8292   -3.8542    0.0000 N   0  0
    4.4542   -4.9125    0.0000 C   0  0
    4.4542   -4.2042    0.0000 C   0  0
    3.8292   -5.9792    0.0000 C   0  0
    6.2917   -5.9792    0.0000 C   0  0
    3.2292   -4.2042    0.0000 C   0  0
    6.2917   -7.4042    0.0000 C   0  0
    3.8292   -7.3875    0.0000 C   0  0
    3.8292   -3.1542    0.0000 C   0  0
    3.2292   -4.9292    0.0000 C   0  0
    3.8292   -5.2792    0.0000 C   0  0
    6.9167   -6.3375    0.0000 C   0  0
    3.2292   -6.3500    0.0000 C   0  0
    6.9167   -7.0375    0.0000 C   0  0
    3.2292   -7.0375    0.0000 C   0  0
  2  5  1  0
  3  1  1  0
  4  1  1  0
  5  3  2  0
  6  4  2  0
  7  1  1  0
  8 10  1  0
  9  7  1  0
 10  9  1  0
 11  3  1  0
 12  4  1  0
 13 17  1  0
 14  6  1  0
 15  5  1  0
 16  8  1  0
 17 18  1  0
 18  9  1  0
 19 12  2  0
 20 11  2  0
 21 19  1  0
 22 20  1  0
  2  6  1  0
 22 15  2  0
 14 21  2  0
  8 13  1  0
M  END

><pIC50 value against TTDS00027>
7.17392519729917

><pIC50 value against TTDS00086>
8.50501102631683

$$$$

  CDK    9/16/09,10:4

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.8042  -11.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030  -12.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159  -12.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353  -12.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322  -11.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140  -10.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101  -10.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -9.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446  -10.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611  -11.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735  -10.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901  -11.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894  -10.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888  -10.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753  -11.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363  -10.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483  -11.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518  -12.1308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373  -12.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810  -12.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676  -12.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809  -12.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965  -12.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069  -12.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221  -12.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250  -13.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067  -13.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944  -13.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401  -13.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 20  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 
 19 20  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 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 13 14  2  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
6.83564714421556

><pIC50 value against TTDS00086>
6.02502800570193

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
   -0.1931   -4.6708    0.0000 C   0  0
   -0.1943   -5.4982    0.0000 C   0  0
    0.5206   -5.9110    0.0000 C   0  0
    1.2370   -5.4977    0.0000 C   0  0
    1.2341   -4.6672    0.0000 C   0  0
    0.5188   -4.2580    0.0000 C   0  0
   -0.9091   -5.9101    0.0000 F   0  0
    1.9471   -4.2520    0.0000 C   0  0
    1.9439   -3.4270    0.0000 C   0  0
    2.6586   -3.0166    0.0000 N   0  0
    2.6559   -2.1924    0.0000 N   0  0
    1.9393   -1.7818    0.0000 C   0  0
    1.9351   -0.9568    0.0000 O   0  0
    1.2303   -3.0242    0.0000 C   0  0
    1.2257   -2.2046    0.0000 C   0  0
    0.5146   -1.8005    0.0000 C   0  0
   -0.1922   -2.2150    0.0000 C   0  0
   -0.1836   -3.0378    0.0000 C   0  0
    0.5280   -3.4381    0.0000 C   0  0
    3.3690   -1.7775    0.0000 C   0  0
    4.0848   -2.1878    0.0000 C   0  0  1  0  0  0
    4.0892   -3.0112    0.0000 C   0  0
    4.8751   -3.2621    0.0000 C   0  0
    5.3566   -2.5921    0.0000 C   0  0
    4.8682   -1.9273    0.0000 N   0  0
    5.1184   -1.1411    0.0000 C   0  0
 14  9  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 21 20  1  6
 21 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 12 15  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00027>
7.2

><pIC50 value against TTDS00086>
9.5

$$$$

  SciTegic07061118172D

 47 52  0  0  0  0            999 V2000
    8.2074  -16.0245    0.0000 C   0  0
    8.9175  -16.4422    0.0000 C   0  0
    9.6337  -16.0327    0.0000 C   0  0
    9.6374  -15.2060    0.0000 C   0  0
    8.9189  -14.7904    0.0000 C   0  0
    8.2055  -15.2022    0.0000 C   0  0
   10.3538  -14.7950    0.0000 O   0  0
   10.3559  -13.9691    0.0000 C   0  0
   11.0722  -13.5580    0.0000 C   0  0
   11.0743  -12.7321    0.0000 C   0  0
   11.7907  -12.3211    0.0000 N   0  0
   12.4999  -12.8004    0.0000 C   0  0
   13.2664  -12.5462    0.0000 C   0  0
   11.7399  -11.4940    0.0000 C   0  0
   12.3585  -10.9496    0.0000 C   0  0
   13.2050  -11.1003    0.0000 C   0  0
   13.5808  -11.7971    0.0000 C   0  0
    6.7793  -16.0345    0.0000 C   0  0
    4.2252  -18.5525    0.0000 C   0  0
    5.0510  -18.5525    0.0000 C   0  0
    5.3081  -17.7675    0.0000 C   0  0
    4.6381  -17.2803    0.0000 N   0  0
    3.9724  -17.7675    0.0000 C   0  0  1  0  0  0
   -0.4050  -20.2375    0.0000 C   0  0
   -0.4127  -21.0656    0.0000 C   0  0
    0.2996  -21.4846    0.0000 C   0  0
    1.0201  -21.0763    0.0000 C   0  0
    1.0237  -20.2450    0.0000 C   0  0
    0.3107  -19.8299    0.0000 C   0  0
    1.7370  -19.8331    0.0000 C   0  0
    1.7374  -19.0091    0.0000 C   0  0
    2.4528  -18.5983    0.0000 N   0  0
    2.4500  -17.7732    0.0000 N   0  0
    1.7328  -17.3622    0.0000 C   0  0
    1.7286  -16.5364    0.0000 O   0  0
    1.0231  -18.6059    0.0000 C   0  0
    1.0184  -17.7855    0.0000 C   0  0
    0.3066  -17.3809    0.0000 C   0  0
   -0.4010  -17.7959    0.0000 C   0  0
   -0.3923  -18.6195    0.0000 C   0  0
    0.3199  -19.0202    0.0000 C   0  0
    3.1638  -17.3581    0.0000 C   0  0
   -1.1314  -21.4725    0.0000 Cl  0  0
    4.6368  -16.4545    0.0000 C   0  0
    5.3514  -16.0404    0.0000 C   0  0
    6.0673  -16.4523    0.0000 C   0  0
    7.4973  -16.4424    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
 24 25  2  0
  1  2  2  0
 25 26  1  0
  4  7  1  0
 26 27  2  0
  3  4  2  0
 27 28  1  0
  7  8  1  0
 28 29  2  0
 29 24  1  0
 11 12  1  0
 28 30  1  0
 12 13  1  0
 30 31  1  0
 11 14  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
 16 17  1  0
 33 34  1  0
 34 37  1  0
 36 31  1  0
 17 13  1  0
 34 35  2  0
 14 15  1  0
 36 37  2  0
 19 20  1  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
  4  5  1  0
 39 40  1  0
  9 10  1  0
 40 41  2  0
 41 36  1  0
  2  3  1  0
 33 42  1  0
 10 11  1  0
 25 43  1  0
 23 42  1  6
 20 21  1  0
 22 44  1  0
 21 22  1  0
 44 45  1  0
 22 23  1  0
 45 46  1  0
 46 18  1  0
 23 19  1  0
 18 47  1  0
 47  1  1  0
M  END

><pIC50 value against TTDS00027>
7.6

><pIC50 value against TTDS00086>
7.9

$$$$

  SciTegic01161211243D

 39 41  0  0  0  0            999 V2000
    0.2917   -0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 N   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    1.7138    1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    8.5244    5.2803    0.0000 N   0  0
    9.9941    5.5837    0.0000 C   0  0
    5.5870    4.6698    0.0000 N   0  0
   -3.3560   -1.3452    0.0000 O   0  0
   -0.9991    2.7132    0.0000 O   0  0
   10.9915    4.4622    0.0000 C   0  0
   10.4658    7.0085    0.0000 C   0  0
    7.5257    6.3996    0.0000 C   0  0
    8.0544    3.8558    0.0000 C   0  0
   -0.9991   -2.7132    0.0000 C   0  0
   -3.3560    1.3452    0.0000 C   0  0
    9.4707    8.1309    0.0000 C   0  0
   11.9354    7.3093    0.0000 C   0  0
   10.5221    3.0375    0.0000 C   0  0
   12.4600    4.7680    0.0000 C   0  0
    6.0571    6.0943    0.0000 C   0  0
    6.5858    3.5506    0.0000 C   0  0
    3.6500    2.9355    0.0000 C   0  0
    2.1812    2.6271    0.0000 C   0  0
   12.9897    2.2244    0.0000 C   0  0
   11.4145    9.8547    0.0000 C   0  0
   11.5212    1.9186    0.0000 C   0  0
    9.9450    9.5539    0.0000 C   0  0
   13.4591    3.6491    0.0000 C   0  0
   12.4097    8.7324    0.0000 C   0  0
    4.1182    4.3614    0.0000 C   0  0
   11.7940   10.9931    0.0000 F   0  0
   13.7889    1.3293    0.0000 F   0  0
   18.9892    4.1322    0.0000 Cl  0  0
   16.4892    4.1322    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  3  5  1  0
  4  5  1  0
  2  6  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  7  9  2  0
  8  9  1  0
 10 11  1  0
  5 13  2  0
  6 14  2  0
 11 15  1  0
 11 16  1  0
 10 17  1  0
 10 18  1  0
  3 19  1  0
  4 20  1  0
 16 21  2  0
 16 22  1  0
 15 23  2  0
 15 24  1  0
 12 25  1  0
 17 25  1  0
 12 26  1  0
 18 26  1  0
  8 28  1  0
 27 28  1  0
 23 31  1  0
 29 31  2  0
 21 32  1  0
 30 32  2  0
 24 33  2  0
 29 33  1  0
 22 34  2  0
 30 34  1  0
 12 35  1  0
 27 35  1  0
 30 36  1  0
 29 37  1  0
M  END

><pIC50 value against TTDS00027>
7.22914798835786

><pIC50 value against TTDS00086>
6.65757731917779

$$$$

  SciTegic07061118172D

 24 26  0  0  0  0            999 V2000
   -5.5895    0.2292    0.0000 C   0  0
   -5.5907   -0.5983    0.0000 C   0  0
   -4.8759   -1.0111    0.0000 C   0  0
   -4.1593   -0.5978    0.0000 C   0  0
   -4.1622    0.2328    0.0000 C   0  0
   -4.8777    0.6421    0.0000 C   0  0
   -6.3125   -1.0102    0.0000 Cl  0  0
   -3.4492    0.6481    0.0000 C   0  0
   -3.4523    1.5044    0.0000 C   0  0
   -2.7375    1.8836    0.0000 N   0  0
   -2.7403    2.7079    0.0000 N   0  0
   -3.4569    3.1186    0.0000 C   0  0
   -3.4611    3.9437    0.0000 O   0  0
   -4.1660    1.8760    0.0000 C   0  0
   -4.1707    2.6957    0.0000 C   0  0
   -4.8818    3.0999    0.0000 C   0  0
   -5.5887    2.6853    0.0000 C   0  0
   -5.5800    1.8624    0.0000 C   0  0
   -4.8685    1.4621    0.0000 C   0  0
   -2.0270    3.1229    0.0000 C   0  0
   -1.3112    2.7126    0.0000 C   0  0
   -0.5980    3.1276    0.0000 N   0  0
    0.1179    2.7173    0.0000 C   0  0
   -0.6007    3.9526    0.0000 C   0  0
 11 12  1  0
 12 15  1  0
 14  9  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
M  END

><pIC50 value against TTDS00027>
6.8

><pIC50 value against TTDS00086>
9.6

$$$$

          11280714552D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
   10.5750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -2.4125    0.0000 C   0  0  1  0  0  0           0  0  0
   11.2875   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9542   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0125   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7167   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -4.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   12.7250    0.0708    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7250   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4792   -2.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  3  7  1  1     0  0
  8 24  1  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11 12  3  0     0  0
 12  8  1  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15 36  1  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19 25  1  0     0  0
 20  6  2  0     0  0
 21  7  1  0     0  0
 22  5  2  0     0  0
 23 28  1  0     0  0
 24 29  1  0     0  0
 25 21  2  0     0  0
 26  5  1  0     0  0
 27 32  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 10  1  0     0  0
 31 16  1  0     0  0
 32 18  2  0     0  0
 33  2  1  0     0  0
 34 19  1  0     0  0
 35 27  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 26  1  0     0  0
  4  6  1  0     0  0
 16 19  2  0     0  0
 23  8  1  0     0  0
 27 17  2  0     0  0
M  END

><pIC50 value against TTDS00027>
9

><pIC50 value against TTDS00086>
6.96657624451305

$$$$

  SciTegic01161211212D

 31 35  0  0  0  0            999 V2000
   13.8223    1.5823    0.0000 C   0  0
   13.8211    0.7555    0.0000 C   0  0
   14.5355    0.3429    0.0000 C   0  0
   14.5337    1.9947    0.0000 C   0  0
   15.2485    1.5859    0.0000 C   0  0
   15.2534    0.7555    0.0000 C   0  0
   16.0448    0.5038    0.0000 N   0  0
   16.5290    1.1782    0.0000 C   0  0
   16.0365    1.8466    0.0000 C   0  0
   16.4485    2.5607    0.0000 C   0  0
   17.2706    2.5608    0.0000 C   0  0
   17.6825    3.2708    0.0000 C   0  0
   17.2736    3.9871    0.0000 N   0  0
   16.4482    3.9888    0.0000 C   0  0
   16.0317    3.2743    0.0000 C   0  0
   16.4529   -0.2126    0.0000 C   0  0
   16.0348   -0.9242    0.0000 C   0  0
   16.4422   -1.6401    0.0000 C   0  0
   17.2675   -1.6453    0.0000 C   0  0
   17.6837   -0.9287    0.0000 C   0  0
   17.2739   -0.2158    0.0000 C   0  0
   17.6766   -2.3611    0.0000 F   0  0
   17.6883    4.7021    0.0000 C   0  0
   18.5128    4.7050    0.0000 C   0  0
   18.9274    5.4165    0.0000 N   0  0
   19.7443    5.4924    0.0000 C   0  0
   19.9186    6.3021    0.0000 N   0  0
   19.2060    6.7201    0.0000 C   0  0
   18.5915    6.1705    0.0000 C   0  0
   20.2936    4.8830    0.0000 O   0  0
   13.1082    1.9943    0.0000 Cl  0  0
 13 14  1  0
 14 15  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
 10 11  1  0
 13 23  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
 10 15  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 11 12  1  0
 26 30  2  0
 12 13  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00027>
8.74472749489669

><pIC50 value against TTDS00086>
9.29242982390206

$$$$

          11280714552D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   10.5750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -2.4125    0.0000 C   0  0  1  0  0  0           0  0  0
   11.2875   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0125   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7167   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7250    0.0708    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7250   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.8875    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4792   -2.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 15  1  0     0  0
  3  7  1  1     0  0
  8 26  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11 13  3  0     0  0
 12 14  3  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17 37  1  0     0  0
 18 16  1  0     0  0
 19 10  1  0     0  0
 20 27  1  0     0  0
 21  9  1  0     0  0
 22  6  2  0     0  0
 23  7  1  0     0  0
 24  5  2  0     0  0
 25 29  1  0     0  0
 26 30  1  0     0  0
 27 23  2  0     0  0
 28  5  1  0     0  0
 29 17  1  0     0  0
 30 17  1  0     0  0
 31 33  1  0     0  0
 32 18  1  0     0  0
 33 19  2  0     0  0
 34  2  1  0     0  0
 35 20  1  0     0  0
 36 31  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 28  1  0     0  0
  4  6  1  0     0  0
 18 20  2  0     0  0
 25  8  1  0     0  0
 31 21  2  0     0  0
M  END

><pIC50 value against TTDS00027>
8.85387196432176

><pIC50 value against TTDS00086>
7.04095860767891

$$$$

          11280715092D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    2.5750   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4042   -1.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9125    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6125    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.2750    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  3  2  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13 11  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 15  2  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  8 10  1  0     0  0
  7  9  1  0     0  0
 22 17  2  0     0  0
 16 23  2  0     0  0
M  END

><pIC50 value against TTDS00027>
5.72

><pIC50 value against TTDS00086>
7.08

$$$$

  SciTegic12131016252D

 30 33  0  0  0  0            999 V2000
   -5.2514  -17.8833    0.0000 C   0  0
   -5.2526  -18.7107    0.0000 C   0  0
   -4.5378  -19.1235    0.0000 C   0  0
   -3.8213  -18.7102    0.0000 C   0  0
   -3.8242  -17.8797    0.0000 C   0  0
   -4.5396  -17.4705    0.0000 C   0  0
   -3.1062  -19.1216    0.0000 C   0  0
   -2.3924  -18.7079    0.0000 C   0  0
   -1.6773  -19.1193    0.0000 O   0  0
   -2.3937  -17.8829    0.0000 N   0  0
   -1.6799  -17.4693    0.0000 C   0  0
   -0.9670  -17.8808    0.0000 C   0  0
   -0.2553  -17.4707    0.0000 C   0  0
   -0.2524  -16.6453    0.0000 N   0  0
   -0.9673  -16.2317    0.0000 C   0  0
   -1.6853  -16.6435    0.0000 C   0  0
    0.4630  -16.2344    0.0000 C   0  0
    0.4648  -15.4094    0.0000 C   0  0
    1.1802  -14.9985    0.0000 C   0  0
    1.1820  -14.1735    0.0000 N   0  0
    1.8983  -13.7680    0.0000 C   0  0
    1.9021  -12.9466    0.0000 C   0  0
    1.1903  -12.5287    0.0000 O   0  0
    2.6100  -14.1851    0.0000 O   0  0
    0.4676  -13.7659    0.0000 C   0  0
    0.4738  -12.9410    0.0000 C   0  0
   -0.2364  -12.5250    0.0000 C   0  0
   -0.9532  -12.9328    0.0000 C   0  0
   -0.9555  -13.7609    0.0000 C   0  0
   -0.2446  -14.1732    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
 20 21  1  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 26  1  0
 11 12  1  0
 21 24  2  0
  5  6  2  0
  6  1  1  0
 25 26  2  0
  1  2  2  0
 26 27  1  0
  4  7  1  0
 27 28  2  0
  3  4  2  0
 28 29  1  0
 11 16  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00027>
6.58502665202918

><pIC50 value against TTDS00086>
6.10790539730952

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    2.5875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1625   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1625   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8625   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4500    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8875   -4.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3917   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  2  0     0  0
 10 33  1  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 26  1  0     0  0
 19 13  2  0     0  0
 20 14  2  0     0  0
 21  3  1  0     0  0
 22  4  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 30  1  0     0  0
 30  8  1  0     0  0
 31 14  1  0     0  0
 32 13  1  0     0  0
 33 29  1  0     0  0
 34 24  2  0     0  0
 35 24  1  0     0  0
 36 23  2  0     0  0
 37 23  1  0     0  0
 38 35  2  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 41 34  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
  9  8  1  0     0  0
  4  6  1  0     0  0
 18 25  1  0     0  0
 42 41  2  0     0  0
 43 39  2  0     0  0
M  END

><pIC50 value against TTDS00027>
8.09691001300806

><pIC50 value against TTDS00086>
7.35654732351381

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    1.2750   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9417   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2750   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6000    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2917   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7292   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2417   -3.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4625   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8750   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 11  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11 28  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 15 14  1  6     0  0
 15 13  1  0     0  0
 16  5  1  0     0  0
 17 25  1  0     0  0
 18  3  1  0     0  0
 19  9  2  0     0  0
 20  2  1  0     0  0
 21 14  2  0     0  0
 22  6  1  0     0  0
 23 17  2  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 14  1  0     0  0
 27 17  1  0     0  0
 28 31  1  0     0  0
 29 12  1  0     0  0
 30 18  1  0     0  0
 31 30  1  0     0  0
  3  5  2  0     0  0
  7 10  2  0     0  0
M  END

><pIC50 value against TTDS00027>


><pIC50 value against TTDS00086>


$$$$

          11280715452D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.1875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5500   -0.7000    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1875    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125    2.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6125    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.8458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1250   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  4  2  0     0  0
  9  1  2  0     0  0
 10 26  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14  7  2  0     0  0
 15 16  2  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21  7  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 29  1  0     0  0
 27  6  1  0     0  0
 28 25  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
  2  5  1  0     0  0
  8 15  1  0     0  0
 12  3  1  0     0  0
 24 22  2  0     0  0
M  END

><pIC50 value against TTDS00027>
6.15490195998574

><pIC50 value against TTDS00086>
6

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
    0.8069  -10.6166    0.0000 C   0  0
    0.8057  -11.4440    0.0000 C   0  0
    1.5206  -11.8569    0.0000 C   0  0
    2.2370  -11.4435    0.0000 C   0  0
    2.2341  -10.6130    0.0000 C   0  0
    1.5188  -10.2039    0.0000 C   0  0
    2.9471  -10.1978    0.0000 C   0  0
    2.9439   -9.3728    0.0000 C   0  0
    3.6586   -8.9624    0.0000 N   0  0
    3.6559   -8.1382    0.0000 N   0  0
    2.9393   -7.7276    0.0000 C   0  0
    2.9351   -6.9026    0.0000 O   0  0
    2.2303   -8.9701    0.0000 C   0  0
    2.2257   -8.1504    0.0000 C   0  0
    1.5146   -7.7464    0.0000 C   0  0
    0.8078   -8.1609    0.0000 C   0  0
    0.8164   -8.9836    0.0000 C   0  0
    1.5280   -9.3840    0.0000 C   0  0
    4.3690   -7.7234    0.0000 C   0  0
    5.0848   -8.1337    0.0000 C   0  0  1  0  0  0
    5.0892   -8.9570    0.0000 C   0  0
    5.8751   -9.2079    0.0000 C   0  0
    6.3566   -8.5380    0.0000 C   0  0
    5.8682   -7.8731    0.0000 N   0  0
    6.1184   -7.0870    0.0000 C   0  0
    0.0923  -10.2043    0.0000 F   0  0
 11 12  2  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  6
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
  1 26  1  0
M  END

><pIC50 value against TTDS00027>
7.3

><pIC50 value against TTDS00086>
9.3

$$$$

  SciTegic12111210002D

 24 27  0  0  0  0            999 V2000
    1.1908   -3.0458    0.0000 N   0  0
    0.4763   -3.4583    0.0000 C   0  0
   -0.2382   -3.0458    0.0000 C   0  0
   -0.2382   -2.2208    0.0000 C   0  0
    0.4763   -1.8083    0.0000 C   0  0
    1.1908   -2.2208    0.0000 C   0  0
    0.4763   -4.2833    0.0000 C   0  0
    0.4763   -0.9833    0.0000 C   0  0
   -0.2382   -0.5708    0.0000 C   0  0
   -0.2382    0.2542    0.0000 N   0  0
    0.1743    1.5237    0.0000 C   0  0
    0.4293    0.7391    0.0000 C   0  0
   -0.9056    0.7391    0.0000 C   0  0
   -0.6507    1.5237    0.0000 C   0  0
    1.5333    1.9653    0.0000 C   0  0
    1.7883    1.1807    0.0000 C   0  0
    1.2363    0.5676    0.0000 C   0  0
    0.7264    2.1368    0.0000 C   0  0
   -1.7126    0.5676    0.0000 C   0  0
   -2.2646    1.1807    0.0000 C   0  0
   -2.0097    1.9653    0.0000 N   0  0
   -1.2027    2.1368    0.0000 C   0  0
   -2.5617    2.5784    0.0000 C   0  0
    2.0854    2.5784    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 12 10  1  0
 10 13  1  0
 11 14  1  0
 11 18  1  0
 12 11  2  0
 17 12  1  0
 15 16  1  0
 15 18  2  0
 16 17  2  0
 13 19  1  0
 14 13  2  0
 14 22  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 15 24  1  0
M  END

><pIC50 value against TTDS00027>
7.22

><pIC50 value against TTDS00086>
6.80134291304558

$$$$

          11280715212D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    6.6875   -5.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2042   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -7.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5000   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.2542    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 29  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24  3  1  0     0  0
 25  2  1  0     0  0
 26 30  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  3 15  1  0     0  0
 35 34  2  0     0  0
 17 19  2  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00027>
5.65955588515988

><pIC50 value against TTDS00086>
5.71444269099223

$$$$

  CDK    6/4/10,11:41

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.5049  -11.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697  -12.9313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350  -12.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745  -11.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934  -11.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720  -12.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371  -12.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180  -13.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299  -11.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225  -12.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074  -13.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030  -12.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106  -12.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224  -11.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060  -11.9316    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7078  -10.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319  -10.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -9.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -9.5863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -8.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802  -10.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4  5  2  0  0  0  0 
  2 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  6  7  2  0  0  0  0 
 14 16  1  0  0  0  0 
  4  3  1  0  0  0  0 
  2 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
 19 20  1  0  0  0  0 
  9  4  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
8.46852108295774

><pIC50 value against TTDS00086>
9.20760831050175

$$$$

  SciTegic01161211222D

 30 34  0  0  0  0            999 V2000
   19.1167  -12.6625    0.0000 C   0  0
   19.8292  -13.0750    0.0000 C   0  0
   20.5417  -12.6625    0.0000 N   0  0
   19.8292  -11.4250    0.0000 N   0  0
   20.5417  -11.8375    0.0000 C   0  0
   14.7375  -15.1167    0.0000 N   0  0
   19.1167  -11.8375    0.0000 C   0  0
   14.8292  -14.3042    0.0000 C   0  0
   14.0792  -13.9667    0.0000 C   0  0
   13.9292  -15.2917    0.0000 O   0  0
   13.5167  -14.5750    0.0000 C   0  0
   18.4042  -13.0667    0.0000 C   0  0
   16.9750  -13.0667    0.0000 N   0  0
   13.8292  -13.1792    0.0000 C   0  0
   12.7167  -14.4000    0.0000 C   0  0
   19.8292  -13.9000    0.0000 O   0  0
   15.5417  -13.8875    0.0000 C   0  0
   17.6875  -12.6542    0.0000 C   0  0
   12.4667  -13.6167    0.0000 C   0  0
   15.5500  -13.0625    0.0000 C   0  0
   16.2542  -14.3042    0.0000 C   0  0
   16.2625  -12.6542    0.0000 C   0  0
   16.9792  -13.8917    0.0000 C   0  0
   21.2542  -13.0667    0.0000 C   0  0
   13.0250  -13.0042    0.0000 C   0  0
   21.2542  -11.4167    0.0000 C   0  0
   18.4042  -11.4167    0.0000 C   0  0
   11.6625  -13.4417    0.0000 F   0  0
   21.9667  -12.6625    0.0000 C   0  0
   21.9667  -11.8375    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  7  1  0
  5  4  2  0
  6  8  2  0
  7  1  2  0
  8 17  1  0
  9  8  1  0
 10  6  1  0
 11  9  2  0
 12  1  1  0
 13 18  1  0
 14  9  1  0
 15 11  1  0
 16  2  2  0
 17 21  1  0
 18 12  1  0
 19 25  1  0
 20 22  1  0
 21 23  1  0
 22 13  1  0
 23 13  1  0
 24  3  1  0
 25 14  2  0
 26  5  1  0
 27  7  1  0
 28 19  1  0
 29 24  1  0
 30 26  1  0
  3  5  1  0
 20 17  1  0
 29 30  1  0
 11 10  1  0
 19 15  2  0
M  END

><pIC50 value against TTDS00027>
9.16115090926274

><pIC50 value against TTDS00086>
8.58502665202918

$$$$

  SciTegic12111210002D

 25 28  0  0  0  0            999 V2000
    3.3042   -3.4500    0.0000 N   0  0
    2.7000   -3.1042    0.0000 C   0  0
    3.2917   -2.0417    0.0000 S   0  0
    3.9167   -3.1042    0.0000 C   0  0
    2.6917   -2.4000    0.0000 C   0  0
    3.9167   -2.3917    0.0000 C   0  0
    3.3042   -4.1667    0.0000 C   0  0
    2.0792   -5.5792    0.0000 N   0  0
    2.0875   -3.4667    0.0000 C   0  0
    2.7000   -4.5042    0.0000 C   0  0
    2.6917   -5.2167    0.0000 C   0  0
    2.0792   -2.0417    0.0000 C   0  0
    1.4667   -3.1125    0.0000 C   0  0
    0.8542   -3.4667    0.0000 S   0  0
    1.4667   -2.4042    0.0000 C   0  0
    1.4792   -5.2292    0.0000 C   0  0
    2.0875   -6.2917    0.0000 C   0  0
    4.5250   -3.4500    0.0000 C   0  0
    4.5292   -2.0375    0.0000 C   0  0
    3.3125   -5.5750    0.0000 C   0  0
    0.2375   -3.1167    0.0000 C   0  0
    2.7042   -6.6417    0.0000 C   0  0
    5.1500   -3.0917    0.0000 C   0  0
    5.1417   -2.3875    0.0000 C   0  0
    3.3167   -6.2875    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  1  1  0
  5  2  1  0
  6  4  2  0
  7  1  1  0
  8 11  1  0
  9  2  2  0
 10  7  1  0
 11 10  1  0
 12  5  2  0
 13  9  1  0
 14 13  1  0
 15 13  2  0
 16  8  1  0
 17  8  1  0
 18  4  1  0
 19  6  1  0
 20 11  1  0
 21 14  1  0
 22 25  1  0
 23 18  2  0
 24 23  1  0
 25 20  1  0
  3  5  1  0
 24 19  2  0
 15 12  1  0
 22 17  1  0
M  END

><pIC50 value against TTDS00027>
8.53835143193655

><pIC50 value against TTDS00086>
8.07510073598572

$$$$

          11280715212D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    7.2042   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2042   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5750   -7.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -6.5542    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 35  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 19 28  1  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 36  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 24  2  0     0  0
 30 24  1  0     0  0
 31 10  1  0     0  0
 32  3  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 36 31  1  0     0  0
 37 33  1  0     0  0
 38 37  1  0     0  0
 16  3  1  0     0  0
 19 27  2  0     0  0
 18 20  1  0     0  0
 17 23  2  0     0  0
M  END

><pIC50 value against TTDS00027>
6.00305075150462

><pIC50 value against TTDS00086>
5.73992861201492

$$$$

  SciTegic07061118172D

 27 30  0  0  0  0            999 V2000
   -5.8181  -16.5791    0.0000 C   0  0
   -5.8193  -17.4065    0.0000 C   0  0
   -5.1044  -17.8194    0.0000 C   0  0
   -4.3880  -17.4060    0.0000 C   0  0
   -4.3909  -16.5755    0.0000 C   0  0
   -5.1062  -16.1664    0.0000 C   0  0
   -3.6779  -16.1603    0.0000 C   0  0
   -3.6811  -15.3353    0.0000 C   0  0
   -2.9664  -14.9249    0.0000 N   0  0
   -2.9691  -14.1007    0.0000 N   0  0
   -3.6857  -13.6901    0.0000 C   0  0
   -3.6899  -12.8651    0.0000 O   0  0
   -4.3947  -14.9326    0.0000 C   0  0
   -4.3993  -14.1129    0.0000 C   0  0
   -5.1104  -13.7089    0.0000 C   0  0
   -5.8172  -14.1234    0.0000 C   0  0
   -5.8086  -14.9461    0.0000 C   0  0
   -5.0970  -15.3465    0.0000 C   0  0
   -2.2560  -13.6859    0.0000 C   0  0
   -1.5402  -14.0962    0.0000 C   0  0  1  0  0  0
   -1.5358  -14.9195    0.0000 C   0  0
   -0.7499  -15.1704    0.0000 C   0  0
   -0.2684  -14.5005    0.0000 C   0  0
   -0.7568  -13.8356    0.0000 N   0  0
   -0.5066  -13.0495    0.0000 C   0  0
   -6.5340  -16.1668    0.0000 F   0  0
   -6.5409  -17.8184    0.0000 F   0  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  6
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
  1 26  1  0
 11 12  2  0
  2 27  1  0
M  END

><pIC50 value against TTDS00027>
6.7

><pIC50 value against TTDS00086>
9.6

$$$$

  SciTegic01161211222D

 34 38  0  0  0  0            999 V2000
   -4.2045    0.9625    0.0000 C   0  0
   -4.2057    0.1350    0.0000 C   0  0
   -3.4882   -0.2780    0.0000 C   0  0
   -3.4902    1.3753    0.0000 C   0  0
   -2.7766    0.9666    0.0000 C   0  0
   -2.7763    0.1399    0.0000 C   0  0
   -1.9896   -0.1178    0.0000 N   0  0
   -1.5058    0.5537    0.0000 C   0  0
   -1.9908    1.2194    0.0000 N   0  0
   -1.5842    1.9354    0.0000 C   0  0
   -0.7592    1.9421    0.0000 C   0  0
   -0.3434    1.2259    0.0000 C   0  0
    0.4807    1.2323    0.0000 C   0  0
    0.8882    1.9490    0.0000 C   0  0
    0.4650    2.6653    0.0000 C   0  0
   -0.3576    2.6550    0.0000 C   0  0
    1.7131    1.9569    0.0000 F   0  0
   -0.6808    0.5545    0.0000 N   0  0
   -0.2675   -0.1621    0.0000 C   0  0
   -0.6814   -0.8761    0.0000 C   0  0
   -0.2720   -1.5905    0.0000 C   0  0
    0.5533   -1.5943    0.0000 N   0  0
    0.9676   -0.8769    0.0000 C   0  0
    0.5564   -0.1603    0.0000 C   0  0
    0.9636   -2.3082    0.0000 C   0  0
    1.7886   -2.3107    0.0000 C   0  0
    2.1989   -3.0246    0.0000 C   0  0
    1.7840   -3.7369    0.0000 C   0  0
    2.1935   -4.4502    0.0000 C   0  0
    3.0195   -4.4533    0.0000 C   0  0
    3.4341   -3.7364    0.0000 C   0  0
    3.0219   -3.0218    0.0000 C   0  0
    3.4308   -5.1712    0.0000 O   0  0
    4.2558   -5.1725    0.0000 C   0  0
 16 11  1  0
  6  7  1  0
 14 17  1  0
  7  8  2  0
  8 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 11 12  2  0
 25 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  1  2  2  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
  5  4  2  0
 30 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDS00027>
6.42250820016277

><pIC50 value against TTDS00086>
8.79290445958078

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
   19.6420  -11.0426    0.0000 C   0  0
   19.6409  -11.8701    0.0000 C   0  0
   20.3557  -12.2830    0.0000 C   0  0
   21.0722  -11.8696    0.0000 C   0  0
   21.0694  -11.0390    0.0000 C   0  0
   20.3539  -10.6299    0.0000 C   0  0
   21.7824  -10.6238    0.0000 C   0  0
   21.7793   -9.7987    0.0000 C   0  0
   22.4940   -9.3882    0.0000 N   0  0
   22.4912   -8.5640    0.0000 N   0  0
   21.7746   -8.1533    0.0000 C   0  0
   21.7704   -7.3283    0.0000 O   0  0
   21.0655   -9.3959    0.0000 C   0  0
   21.0609   -8.5762    0.0000 C   0  0
   20.3498   -8.1721    0.0000 C   0  0
   19.6429   -8.5867    0.0000 C   0  0
   19.6515   -9.4094    0.0000 C   0  0
   20.3631   -9.8099    0.0000 C   0  0
   23.2044   -8.1491    0.0000 C   0  0
   23.9203   -8.5595    0.0000 C   0  0  1  0  0  0
   23.9247   -9.3828    0.0000 C   0  0
   24.7106   -9.6338    0.0000 C   0  0
   25.1923   -8.9638    0.0000 C   0  0
   24.7038   -8.2988    0.0000 N   0  0
   24.9539   -7.5127    0.0000 C   0  0
   18.9274  -10.6303    0.0000 C   0  0
 11 12  2  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  6
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
  1 26  1  0
M  END

><pIC50 value against TTDS00027>
6.3

><pIC50 value against TTDS00086>
9.1

$$$$

  SciTegic12111210002D

 20 22  0  0  0  0            999 V2000
   -0.0250    0.0125    0.0000 N   0  0
   -0.0208    1.2000    0.0000 C   0  0
   -0.0458   -2.4000    0.0000 N   0  0
    1.0167   -0.6167    0.0000 C   0  0
   -1.0625   -0.5792    0.0000 C   0  0
   -1.0375    1.8083    0.0000 C   0  0
    1.0167    1.7833    0.0000 C   0  0
    1.0042   -1.8250    0.0000 C   0  0
   -1.0708   -1.7792    0.0000 C   0  0
   -0.0750   -3.5917    0.0000 C   0  0
    2.0375    1.1833    0.0000 C   0  0
    1.0167    2.9708    0.0000 C   0  0
   -1.0208    2.9958    0.0000 C   0  0
   -2.0625    1.2208    0.0000 C   0  0
   -2.0458    3.5958    0.0000 C   0  0
   -3.0833    1.8208    0.0000 C   0  0
    3.0667    1.7625    0.0000 C   0  0
    2.0542    3.5583    0.0000 C   0  0
   -3.0833    3.0083    0.0000 C   0  0
    3.0792    2.9583    0.0000 C   0  0
  2  1  1  0
  3  9  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  2  1  0
  8  4  1  0
  9  5  1  0
 10  3  1  0
 11  7  2  0
 12  7  1  0
 13  6  2  0
 14  6  1  0
 15 13  1  0
 16 14  2  0
 17 11  1  0
 18 12  2  0
 19 16  1  0
 20 18  1  0
  8  3  1  0
 17 20  2  0
 15 19  2  0
M  END

><pIC50 value against TTDS00027>
6.22402566887063

><pIC50 value against TTDS00086>
8.35232368675913

$$$$

  SciTegic01161211262D

 32 36  0  0  0  0            999 V2000
   -0.1583   -3.7461    0.0000 C   0  0  1  0  0  0
   -0.1583   -4.5712    0.0000 C   0  0
    0.5538   -4.9797    0.0000 N   0  0
    0.5538   -3.3295    0.0000 C   0  0
    1.2658   -3.7461    0.0000 C   0  0  1  0  0  0
    1.2623   -4.5712    0.0000 C   0  0  1  0  0  0
    1.9712   -4.9846    0.0000 C   0  0
    2.6880   -4.5773    0.0000 C   0  0
    1.9782   -3.3344    0.0000 C   0  0
    2.6872   -3.7522    0.0000 C   0  0
    3.4015   -3.3472    0.0000 C   0  0
    3.4079   -2.5244    0.0000 C   0  0
    2.6941   -2.1084    0.0000 C   0  0
    1.9828   -2.5158    0.0000 C   0  0
    4.0254   -3.9629    0.0000 N   0  0
    5.0036   -3.9833    0.0000 C   0  0
   -0.8741   -3.3357    0.0000 C   0  0
   -1.5874   -3.7503    0.0000 N   0  0
   -2.3031   -3.3399    0.0000 C   0  0
   -3.0165   -3.7545    0.0000 O   0  0
   -2.3056   -2.5148    0.0000 O   0  0
   -3.7322   -3.3441    0.0000 C   0  0
   -4.4455   -3.7587    0.0000 C   0  0
   -5.1605   -3.3448    0.0000 C   0  0
   -5.8732   -3.7587    0.0000 C   0  0
   -5.8713   -4.5847    0.0000 C   0  0
   -5.1506   -4.9950    0.0000 C   0  0
   -4.4406   -4.5786    0.0000 C   0  0
    0.5547   -5.8047    0.0000 C   0  0
    1.2543   -5.3922    0.0000 H   0  0
    1.2584   -2.9211    0.0000 H   0  0
    3.5283   -4.7816    0.0000 C   0  0
  8 32  2  0
  5  9  1  0
 11 15  1  0
 32 15  1  0
  6  7  1  0
 15 16  1  0
  7  8  1  0
  1 17  1  6
  8 10  1  0
 17 18  1  0
  3  6  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  9 10  2  0
 19 21  2  0
  5  6  1  0
 20 22  1  0
 10 11  1  0
 22 23  1  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  1  2  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  4  1  0
 27 28  2  0
 28 23  1  0
 13 14  2  0
  3 29  1  0
 14  9  1  0
  6 30  1  6
  2  3  1  0
  5 31  1  1
M  END

><pIC50 value against TTDS00027>
7.17392519729917

><pIC50 value against TTDS00086>
6.31875876262441

$$$$

  SciTegic07061118172D

 44 48  0  0  0  0            999 V2000
   11.3817  -14.8773    0.0000 C   0  0
   11.3741  -15.7055    0.0000 C   0  0
   12.0864  -16.1243    0.0000 C   0  0
   12.8068  -15.7161    0.0000 C   0  0
   12.8104  -14.8848    0.0000 C   0  0
   12.0975  -14.4697    0.0000 C   0  0
   13.5237  -14.4729    0.0000 C   0  0
   13.5241  -13.6490    0.0000 C   0  0
   14.2395  -13.2381    0.0000 N   0  0
   14.2367  -12.4131    0.0000 N   0  0
   13.5195  -12.0021    0.0000 C   0  0
   13.5153  -11.1763    0.0000 O   0  0
   12.8098  -13.2458    0.0000 C   0  0
   12.8051  -12.4253    0.0000 C   0  0
   12.0934  -12.0209    0.0000 C   0  0
   11.3858  -12.4358    0.0000 C   0  0
   11.3945  -13.2594    0.0000 C   0  0
   12.1067  -13.6602    0.0000 C   0  0
   14.9505  -11.9980    0.0000 C   0  0
   10.6555  -16.1122    0.0000 Cl  0  0
   15.6670  -12.4086    0.0000 C   0  0
   16.3808  -11.9934    0.0000 N   0  0
   17.0973  -12.4040    0.0000 C   0  0
   17.8112  -11.9888    0.0000 C   0  0
   18.5277  -12.3993    0.0000 C   0  0
   19.2415  -11.9841    0.0000 C   0  0
   19.9581  -12.3947    0.0000 C   0  0
   19.9574  -13.2185    0.0000 C   0  0
   20.6730  -13.6290    0.0000 C   0  0
   21.3879  -13.2137    0.0000 C   0  0
   21.3825  -12.3836    0.0000 C   0  0
   20.6663  -11.9769    0.0000 C   0  0
   22.1049  -13.6233    0.0000 O   0  0
   22.8182  -13.2072    0.0000 C   0  0
   23.5352  -13.6168    0.0000 C   0  0
   24.2486  -13.2006    0.0000 C   0  0
   24.9657  -13.6103    0.0000 N   0  0
   24.9113  -14.4646    0.0000 C   0  0
   25.5184  -14.9969    0.0000 C   0  0
   25.6533  -13.1479    0.0000 C   0  0
   26.4358  -13.4057    0.0000 C   0  0
   26.7344  -14.2120    0.0000 C   0  0
   26.3237  -14.8888    0.0000 C   0  0
   16.3781  -11.1676    0.0000 C   0  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 14  1  0
 23 24  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
 25 26  1  0
 11 12  2  0
 26 27  1  0
  6  1  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  5  7  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
  2 20  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 40 41  1  0
  9 10  1  0
 22 44  1  0
M  END

><pIC50 value against TTDS00027>
5.8

><pIC50 value against TTDS00086>
7.4

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
    0.7058   -2.3032    0.0000 C   0  0
    0.7026   -1.4778    0.0000 C   0  0
    1.4177   -1.0672    0.0000 N   0  0
    1.4150   -0.2425    0.0000 N   0  0
    0.6980    0.1683    0.0000 C   0  0
    0.6938    0.9937    0.0000 O   0  0
   -0.0114   -1.0749    0.0000 C   0  0
   -0.0160   -0.2547    0.0000 C   0  0
   -0.7275    0.1495    0.0000 C   0  0
   -1.4347   -0.2652    0.0000 C   0  0
   -1.4261   -1.0884    0.0000 C   0  0
   -0.7141   -1.4890    0.0000 C   0  0
    2.1284    0.1725    0.0000 C   0  0
    2.8446   -0.2380    0.0000 C   0  0  1  0  0  0
    2.8490   -1.0618    0.0000 C   0  0
    3.6354   -1.3128    0.0000 C   0  0
    4.1171   -0.6425    0.0000 C   0  0
    3.6284    0.0227    0.0000 N   0  0
    3.8788    0.8092    0.0000 C   0  0
   -0.0074   -2.7187    0.0000 C   0  0
   -0.0042   -3.5441    0.0000 C   0  0
   -0.7193   -3.9575    0.0000 C   0  0
   -0.7165   -4.7822    0.0000 C   0  0
    0.0005   -5.1930    0.0000 C   0  0
    0.7162   -4.7731    0.0000 C   0  0
    0.7098   -3.9497    0.0000 C   0  0
 11 12  2  0
 12  7  1  0
  2  3  2  0
  4 13  1  0
 14 13  1  6
 14 15  1  0
  3  4  1  0
  4  5  1  0
  5  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  7  2  1  0
 18 19  1  0
  1 20  1  0
  5  6  2  0
 20 21  1  0
  7  8  2  0
 21 22  2  0
  8  9  1  0
 22 23  1  0
  9 10  2  0
 23 24  2  0
  1  2  1  0
 24 25  1  0
 10 11  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00027>
6.7

><pIC50 value against TTDS00086>
7.5

$$$$

  SciTegic12111210002D

 20 23  0  0  0  0            999 V2000
    0.0292    0.1208    0.0000 N   0  0
    1.3375    0.1208    0.0000 C   0  0
   -0.7708    1.1375    0.0000 C   0  0
    2.1500    1.1375    0.0000 C   0  0
   -0.4833    2.4083    0.0000 C   0  0
    1.8542    2.4083    0.0000 C   0  0
   -0.6208   -1.0042    0.0000 C   0  0
    1.3292   -2.1375    0.0000 N   0  0
    0.6875    2.9833    0.0000 C   0  0
    1.9917   -1.0042    0.0000 C   0  0
    0.0375   -2.1375    0.0000 C   0  0
   -2.0208    0.7458    0.0000 C   0  0
    3.3917    0.7458    0.0000 C   0  0
    1.9792   -3.2917    0.0000 C   0  0
    2.8125    3.2958    0.0000 C   0  0
   -1.4375    3.2958    0.0000 C   0  0
    4.3417    1.6375    0.0000 C   0  0
   -2.9625    1.6375    0.0000 C   0  0
   -2.6708    2.9083    0.0000 C   0  0
    4.0500    2.9083    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  4  1  0
  7  1  1  0
  8 11  1  0
  9  5  1  0
 10  2  1  0
 11  7  1  0
 12  3  1  0
 13  4  2  0
 14  8  1  0
 15  6  2  0
 16  5  1  0
 17 13  1  0
 18 12  2  0
 19 18  1  0
 20 17  2  0
 10  8  1  0
  6  9  1  0
 16 19  2  0
 15 20  1  0
M  END

><pIC50 value against TTDS00027>
7.38721614328026

><pIC50 value against TTDS00086>
9.75696195131371

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
    6.3986   -5.3541    0.0000 C   0  0
    6.3974   -6.1815    0.0000 C   0  0
    7.1122   -6.5944    0.0000 C   0  0
    7.8287   -6.1810    0.0000 C   0  0
    7.8258   -5.3505    0.0000 C   0  0
    7.1104   -4.9414    0.0000 C   0  0
    5.6826   -6.5934    0.0000 C   0  0
    8.5387   -4.9353    0.0000 C   0  0
    8.5356   -4.1103    0.0000 C   0  0
    9.2503   -3.6999    0.0000 N   0  0
    9.2475   -2.8757    0.0000 N   0  0
    8.5310   -2.4651    0.0000 C   0  0
    8.5268   -1.6401    0.0000 O   0  0
    7.8220   -3.7076    0.0000 C   0  0
    7.8173   -2.8879    0.0000 C   0  0
    7.1063   -2.4839    0.0000 C   0  0
    6.3994   -2.8984    0.0000 C   0  0
    6.4081   -3.7211    0.0000 C   0  0
    7.1196   -4.1215    0.0000 C   0  0
    9.9607   -2.4609    0.0000 C   0  0
   10.6764   -2.8712    0.0000 C   0  0  1  0  0  0
   10.6809   -3.6945    0.0000 C   0  0
   11.4668   -3.9454    0.0000 C   0  0
   11.9483   -3.2755    0.0000 C   0  0
   11.4599   -2.6106    0.0000 N   0  0
   11.7101   -1.8245    0.0000 C   0  0
 14  9  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 21 20  1  6
 21 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 12 15  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00027>
8

><pIC50 value against TTDS00086>
9.7

$$$$

  SciTegic01161211252D

 18 20  0  0  0  0            999 V2000
   -0.9958   -0.6208    0.0000 C   0  0
   -0.1709   -0.6208    0.0000 C   0  0
    0.0859    0.1633    0.0000 N   0  0
   -0.5833    0.6499    0.0000 C   0  0
   -1.2491    0.1630    0.0000 N   0  0
   -1.9539    0.5859    0.0000 C   0  0
   -1.9368    1.4118    0.0000 C   0  0
   -2.6423    1.8377    0.0000 C   0  0
   -3.3654    1.4389    0.0000 C   0  0
   -3.3786    0.6098    0.0000 C   0  0
   -2.6724    0.1877    0.0000 C   0  0
    0.7941    0.5881    0.0000 C   0  0
    1.5152    0.1876    0.0000 C   0  0
    1.5224   -0.6402    0.0000 C   0  0
    2.2395   -1.0408    0.0000 C   0  0
    2.9494   -0.6200    0.0000 C   0  0
    2.9378    0.2058    0.0000 C   0  0
    2.2162    0.6108    0.0000 N   0  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  2  0
 11  6  1  0
  5  6  1  0
  1  2  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
  6  7  2  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

><pIC50 value against TTDS00027>
6.6

><pIC50 value against TTDS00086>
5.6

$$$$

  SciTegic01161211242D

 27 29  0  0  0  0            999 V2000
   -5.1760  -18.1113    0.0000 C   0  0
   -5.1772  -18.9385    0.0000 C   0  0
   -4.4625  -19.3514    0.0000 N   0  0
   -3.7460  -18.9381    0.0000 C   0  0
   -3.7489  -18.1076    0.0000 N   0  0
   -4.4643  -17.6985    0.0000 C   0  0
   -4.4667  -16.8735    0.0000 N   0  0
   -3.7535  -16.4590    0.0000 C   0  0
   -5.1823  -16.4632    0.0000 C   0  0
   -3.0310  -19.3494    0.0000 N   0  0
   -2.3172  -18.9358    0.0000 C   0  0  2  0  0  0
   -1.6038  -19.3529    0.0000 C   0  0
   -0.8922  -18.9428    0.0000 C   0  0
   -0.8892  -18.1175    0.0000 C   0  0  1  0  0  0
   -1.6042  -17.7039    0.0000 C   0  0
   -2.3220  -18.1157    0.0000 C   0  0
   -0.1739  -17.7066    0.0000 N   0  0
    0.5396  -18.1207    0.0000 C   0  0
    1.2549  -17.7097    0.0000 C   0  0
    0.5378  -18.9456    0.0000 O   0  0
    1.9653  -18.1262    0.0000 C   0  0
    2.6801  -17.7160    0.0000 C   0  0
    2.6824  -16.8901    0.0000 C   0  0
    1.9639  -16.4763    0.0000 C   0  0
    1.2520  -16.8888    0.0000 C   0  0
   -5.8906  -17.6989    0.0000 C   0  0
    3.3972  -16.4783    0.0000 F   0  0
  6  7  1  0
  3  4  2  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  8  1  0
 14 17  1  1
 17 18  1  0
  7  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
  4 10  1  0
 19 21  2  0
  2  3  1  0
 21 22  1  0
 11 10  1  1
 22 23  2  0
 11 12  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 19  1  0
  6  1  1  0
  1 26  1  0
  1  2  2  0
 23 27  1  0
M  END

><pIC50 value against TTDS00027>
5.1249387366083

><pIC50 value against TTDS00086>
6.09151498112135

$$$$

  SciTegic12111210002D

 22 24  0  0  0  0            999 V2000
    4.1042   -3.9542    0.0000 N   0  0
    3.4625   -3.6417    0.0000 C   0  0
    4.7417   -3.6542    0.0000 C   0  0
    2.9292   -4.1250    0.0000 C   0  0
    3.3125   -2.9500    0.0000 C   0  0
    4.9167   -2.9625    0.0000 C   0  0
    3.7500   -2.3917    0.0000 C   0  0
    4.4625   -2.3917    0.0000 C   0  0
    4.0917   -4.6542    0.0000 C   0  0
    2.6292   -2.7292    0.0000 C   0  0
    2.2542   -3.9125    0.0000 C   0  0
    3.4792   -5.0042    0.0000 C   0  0
    4.0917   -6.0542    0.0000 N   0  0
    2.1000   -3.2167    0.0000 C   0  0
    1.7417   -4.3792    0.0000 Cl  0  0
    5.2542   -4.1417    0.0000 C   0  0
    3.4792   -5.7042    0.0000 C   0  0
    5.6042   -2.7542    0.0000 C   0  0
    4.0917   -6.7542    0.0000 C   0  0
    4.7000   -5.7042    0.0000 C   0  0
    5.9375   -3.9542    0.0000 C   0  0
    6.1125   -3.2667    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  2  2  0
  6  3  2  0
  7  5  1  0
  8  6  1  0
  9  1  1  0
 10  5  1  0
 11  4  2  0
 12  9  1  0
 13 17  1  0
 14 10  2  0
 15 11  1  0
 16  3  1  0
 17 12  1  0
 18  6  1  0
 19 13  1  0
 20 13  1  0
 21 16  2  0
 22 21  1  0
  8  7  1  0
 22 18  2  0
 14 11  1  0
M  END

><pIC50 value against TTDS00027>
7.05551732784983

><pIC50 value against TTDS00086>
8.00757904394798

$$$$

  SciTegic12111209592D

 20 22  0  0  0  0            999 V2000
    3.1417   -4.7292    0.0000 C   0  0
    3.7875   -4.4250    0.0000 C   0  0
    2.5042   -4.4250    0.0000 C   0  0
    3.1417   -5.4292    0.0000 C   0  0
    3.9542   -3.7417    0.0000 C   0  0
    2.3542   -3.7292    0.0000 C   0  0
    3.5042   -3.1750    0.0000 C   0  0
    2.8000   -3.1750    0.0000 C   0  0
    4.3292   -6.8500    0.0000 N   0  0
    4.2917   -4.9292    0.0000 C   0  0
    1.9792   -4.8917    0.0000 C   0  0
    3.7250   -5.7875    0.0000 C   0  0
    4.6542   -3.5417    0.0000 C   0  0
    1.6792   -3.5125    0.0000 C   0  0
    3.7292   -6.4917    0.0000 C   0  0
    4.9292   -6.5042    0.0000 C   0  0
    4.9792   -4.7542    0.0000 C   0  0
    1.3042   -4.6875    0.0000 C   0  0
    1.1417   -3.9750    0.0000 C   0  0
    5.1625   -4.0542    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  2  2  0
  6  3  2  0
  7  5  1  0
  8  6  1  0
  9 15  1  0
 10  2  1  0
 11  3  1  0
 12  4  1  0
 13  5  1  0
 14  6  1  0
 15 12  1  0
 16  9  1  0
 17 10  2  0
 18 11  2  0
 19 18  1  0
 20 17  1  0
  8  7  1  0
 19 14  2  0
 20 13  2  0
M  END

><pIC50 value against TTDS00027>
6.87289520163519

><pIC50 value against TTDS00086>
8.23195418589758

$$$$

          11280715492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.0130    1.0293    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0130    0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -0.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4371    0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4371    1.0293    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.4459    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    2.2710    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2990   -0.2094    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2972    1.4397    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -1.0293    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4396   -1.4418    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.0293    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8686   -1.4418    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5832   -1.0293    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0119   -0.2005    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2961    0.2115    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5852   -0.2002    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -1.4376    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0170   -1.0243    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7249    0.2147    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4394   -0.1961    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1519    0.2184    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1492    1.0443    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7186    1.0371    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4301    1.4546    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4233    2.2777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7057    2.6841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9934    2.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0038    1.4399    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2740    2.6653    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5645    2.2441    0.0000 C  -1  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  1  6  1  0     0  0
  1  9  1  0     0  0
 15 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 14 18  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 15 20  1  0     0  0
  3 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
  4  5  2  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 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  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  6  7  2  0     0  0
 28 30  1  0     0  0
  1  2  1  0     0  0
 30 31  1  0     0  0
M  ISO  1  31  11
M  END

><pIC50 value against TTDS00027>
7.49214412830417

><pIC50 value against TTDS00086>
6.82390874094432

$$$$

  SciTegic01161211253D

 19 21  0  0  0  0            999 V2000
    3.0126  -24.4828    0.0000 C   0  0
    3.6840  -24.9640    0.0000 N   0  0
    4.3482  -24.4726    0.0000 C   0  0
    3.2646  -23.6967    0.0000 C   0  0  1  0  0  0
    4.0851  -23.6907    0.0000 C   0  0  1  0  0  0
    3.6674  -22.9825    0.0000 C   0  0  1  0  0  0
    4.7955  -23.2762    0.0000 H   0  0
    2.5458  -23.2854    0.0000 C   0  0
    3.6595  -22.1628    0.0000 C   0  0
    4.3653  -21.7461    0.0000 O   0  0
    2.5454  -22.4560    0.0000 C   0  0
    1.8274  -22.0448    0.0000 C   0  0
    1.1107  -22.4617    0.0000 C   0  0
    1.1166  -23.2942    0.0000 C   0  0
    1.8351  -23.7017    0.0000 C   0  0
    0.3987  -22.0555    0.0000 Cl  0  0
    1.8246  -21.2251    0.0000 Cl  0  0
    5.0793  -22.1490    0.0000 C   0  0
    5.7851  -21.7323    0.0000 C   0  0
  6  9  1  1
  6  5  1  0
  9 10  1  0
  4  6  1  0
  8 11  2  0
  1  2  1  0
 11 12  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
  3  5  1  0
 14 15  2  0
 15  8  1  0
  5  7  1  1
 13 16  1  0
  4  1  1  0
 12 17  1  0
  4  8  1  1
 10 18  1  0
  5  4  1  0
 18 19  1  0
M  END

><pIC50 value against TTDS00027>
6.7

><pIC50 value against TTDS00086>
6

$$$$

  SciTegic01161211252D

 33 35  0  0  0  0            999 V2000
    5.0917   -3.1417    0.0000 C   0  0
    5.0917   -2.4292    0.0000 C   0  0
    4.4792   -3.4917    0.0000 N   0  0
    3.8667   -2.4292    0.0000 N   0  0
    3.8667   -3.1417    0.0000 C   0  0
    4.4792   -2.0792    0.0000 C   0  0
    5.7625   -3.3625    0.0000 N   0  0
    5.7625   -2.2125    0.0000 N   0  0
    6.1792   -2.7875    0.0000 C   0  0
    3.2542   -3.4917    0.0000 O   0  0
    4.4792   -1.3667    0.0000 O   0  0
    9.0792   -3.2417    0.0000 C   0  0
    4.4792   -4.2042    0.0000 C   0  0
    6.8917   -2.7875    0.0000 Cl  0  0
    3.2542   -2.0792    0.0000 C   0  0
    8.4667   -3.6042    0.0000 C   0  0
    9.0792   -2.5375    0.0000 C   0  0
   11.5292   -3.2375    0.0000 N   0  0
    9.6917   -3.6000    0.0000 O   0  0
   10.3042   -3.2417    0.0000 C   0  0
   10.9250   -3.5917    0.0000 C   0  0
    8.4667   -2.1792    0.0000 C   0  0
    8.4750   -4.3167    0.0000 C   0  0
    7.8542   -3.2542    0.0000 C   0  0
    9.6792   -2.1792    0.0000 C   0  0
   12.1542   -3.5875    0.0000 C   0  0
   11.5292   -2.5167    0.0000 C   0  0
    7.8625   -4.6750    0.0000 C   0  0
    7.2375   -3.6125    0.0000 C   0  0
    9.6792   -1.4667    0.0000 C   0  0
    8.4542   -1.4750    0.0000 C   0  0
    9.0667   -1.1167    0.0000 C   0  0
    7.2417   -4.3167    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  2  1  0
  9  7  2  0
 10  5  2  0
 11  6  2  0
 13  3  1  0
 14  9  1  0
 15  4  1  0
 16 12  1  0
 17 12  1  0
 18 21  1  0
 19 12  1  0
 20 19  1  0
 21 20  1  0
 22 17  2  0
 23 16  2  0
 24 16  1  0
 25 17  1  0
 26 18  1  0
 27 18  1  0
 28 23  1  0
 29 24  2  0
 30 25  2  0
 31 22  1  0
 32 30  1  0
 33 29  1  0
  9  8  1  0
  4  6  1  0
 32 31  2  0
 33 28  2  0
M  END

><pIC50 value against TTDS00027>
5.84679509991572

><pIC50 value against TTDS00086>
7.43179827593301

$$$$

  SciTegic07061118172D

 47 52  0  0  0  0            999 V2000
   17.7937  -16.3170    0.0000 C   0  0
   18.5101  -16.7276    0.0000 C   0  0
   18.5094  -17.5513    0.0000 C   0  0
   19.2250  -17.9618    0.0000 C   0  0
   19.9398  -17.5466    0.0000 C   0  0
   19.9345  -16.7165    0.0000 C   0  0
   19.2183  -16.3097    0.0000 C   0  0
   20.6569  -17.9562    0.0000 O   0  0
   21.3702  -17.5400    0.0000 C   0  0
   22.0872  -17.9497    0.0000 C   0  0
   22.8005  -17.5335    0.0000 C   0  0
   23.5175  -17.9431    0.0000 N   0  0
   23.4632  -18.7973    0.0000 C   0  0
   24.0703  -19.3297    0.0000 C   0  0
   24.2050  -17.4808    0.0000 C   0  0
   24.9876  -17.7386    0.0000 C   0  0
   25.2863  -18.5448    0.0000 C   0  0
   24.8756  -19.2216    0.0000 C   0  0
   15.2397  -18.8349    0.0000 C   0  0
   16.0655  -18.8349    0.0000 C   0  0
   16.3225  -18.0500    0.0000 C   0  0
   15.6526  -17.5627    0.0000 N   0  0
   14.9868  -18.0500    0.0000 C   0  0  1  0  0  0
   10.6097  -20.5197    0.0000 C   0  0
   10.6021  -21.3479    0.0000 C   0  0
   11.3144  -21.7667    0.0000 C   0  0
   12.0347  -21.3585    0.0000 C   0  0
   12.0383  -20.5272    0.0000 C   0  0
   11.3255  -20.1121    0.0000 C   0  0
   12.7516  -20.1153    0.0000 C   0  0
   12.7521  -19.2914    0.0000 C   0  0
   13.4675  -18.8806    0.0000 N   0  0
   13.4647  -18.0556    0.0000 N   0  0
   12.7474  -17.6446    0.0000 C   0  0
   12.7432  -16.8188    0.0000 O   0  0
   12.0377  -18.8883    0.0000 C   0  0
   12.0331  -18.0678    0.0000 C   0  0
   11.3214  -17.6634    0.0000 C   0  0
   10.6138  -18.0783    0.0000 C   0  0
   10.6224  -18.9018    0.0000 C   0  0
   11.3347  -19.3026    0.0000 C   0  0
   14.1784  -17.6405    0.0000 C   0  0
    9.8834  -21.7546    0.0000 O   0  0
   15.6513  -16.7369    0.0000 C   0  0
   16.3659  -16.3229    0.0000 C   0  0
   17.0817  -16.7348    0.0000 C   0  0
    9.1718  -21.3356    0.0000 C   0  0
 23 19  1  0
  5  6  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
  7  2  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 24  1  0
  5  8  1  0
 28 30  1  0
 30 31  1  0
 12 13  1  0
 31 32  2  0
 13 14  1  0
 32 33  1  0
 12 15  1  0
 33 34  1  0
 34 37  1  0
 36 31  1  0
 16 17  1  0
 34 35  2  0
 17 18  1  0
 18 14  1  0
 36 37  2  0
 15 16  1  0
 37 38  1  0
 19 20  1  0
 38 39  2  0
  8  9  1  0
 39 40  1  0
  4  5  2  0
 40 41  2  0
 41 36  1  0
  9 10  1  0
 33 42  1  0
  2  3  2  0
 25 43  1  0
 23 42  1  6
 10 11  1  0
 22 44  1  0
 20 21  1  0
 44 45  1  0
 21 22  1  0
 45 46  1  0
 46  1  1  0
 22 23  1  0
 43 47  1  0
M  END

><pIC50 value against TTDS00027>
7.3

><pIC50 value against TTDS00086>
8.1

$$$$

  SciTegic07061118172D

 28 31  0  0  0  0            999 V2000
   -6.3569   -4.6125    0.0000 C   0  0
   -6.3557   -5.4398    0.0000 C   0  0
   -5.6378   -5.8527    0.0000 C   0  0
   -4.9213   -5.4394    0.0000 C   0  0
   -4.9242   -4.6088    0.0000 C   0  0
   -5.6396   -4.1997    0.0000 C   0  0
   -7.0743   -5.8518    0.0000 O   0  0
   -4.2113   -4.1936    0.0000 C   0  0
   -4.2144   -3.3686    0.0000 C   0  0
   -3.4997   -2.9583    0.0000 N   0  0
   -3.5025   -2.1341    0.0000 N   0  0
   -4.2190   -1.7234    0.0000 C   0  0
   -4.2232   -0.8984    0.0000 O   0  0
   -4.9280   -2.9659    0.0000 C   0  0
   -4.9327   -2.1462    0.0000 C   0  0
   -5.6437   -1.7422    0.0000 C   0  0
   -6.3578   -2.1567    0.0000 C   0  0
   -6.3497   -2.9795    0.0000 C   0  0
   -5.6304   -3.3798    0.0000 C   0  0
   -2.7893   -1.7192    0.0000 C   0  0
   -2.0736   -2.1295    0.0000 C   0  0  1  0  0  0
   -2.0691   -2.9528    0.0000 C   0  0
   -1.2832   -3.2038    0.0000 C   0  0
   -0.8017   -2.5338    0.0000 C   0  0
   -1.2901   -1.8690    0.0000 N   0  0
   -7.7851   -5.4387    0.0000 C   0  0
   -1.0399   -1.0828    0.0000 C   0  0
   -7.7858   -4.6137    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 21 20  1  6
 21 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 12 15  1  0
  7 26  1  0
 14  9  1  0
 25 27  1  0
  6  1  1  0
 26 28  1  0
M  END

><pIC50 value against TTDS00027>
6.1

><pIC50 value against TTDS00086>
8.3

$$$$

  SciTegic01161211242D

 29 31  0  0  0  0            999 V2000
    2.9632   -5.4002    0.0000 C   0  0
    3.6736   -5.8166    0.0000 C   0  0
    4.3885   -5.4064    0.0000 C   0  0
    4.3908   -4.5805    0.0000 C   0  0
    3.6722   -4.1666    0.0000 C   0  0
    2.9603   -4.5792    0.0000 C   0  0
    5.1056   -4.1686    0.0000 F   0  0
    5.1019   -5.8208    0.0000 F   0  0
   -4.1848   -4.5666    0.0000 C   0  0
   -4.1859   -5.3940    0.0000 C   0  0
   -3.4711   -5.8069    0.0000 N   0  0
   -2.7547   -5.3935    0.0000 C   0  0
   -2.7575   -4.5630    0.0000 N   0  0
   -3.4729   -4.1539    0.0000 C   0  0
   -3.4754   -3.3289    0.0000 N   0  0
   -2.7621   -2.9142    0.0000 C   0  0
   -4.1911   -2.9185    0.0000 C   0  0
   -2.0395   -5.8049    0.0000 N   0  0
   -1.3257   -5.3913    0.0000 C   0  0  2  0  0  0
   -0.6123   -5.8083    0.0000 C   0  0
    0.0994   -5.3982    0.0000 C   0  0
    0.1024   -4.5729    0.0000 C   0  0  1  0  0  0
   -0.6126   -4.1593    0.0000 C   0  0
   -1.3305   -4.5711    0.0000 C   0  0
    0.8178   -4.1620    0.0000 C   0  0
    1.5313   -4.5760    0.0000 N   0  0
    2.2467   -4.1651    0.0000 C   0  0
    2.2485   -3.3401    0.0000 O   0  0
   -4.8993   -4.1543    0.0000 C   0  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 15 17  1  0
 12 18  1  0
  4  5  1  0
 19 18  1  1
 19 20  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6  1  1  0
 22 25  1  1
 12 13  1  0
 25 26  1  0
  1  2  2  0
 26 27  1  0
 13 14  2  0
 27 28  2  0
 27  6  1  0
 14  9  1  0
  9 29  1  0
M  END

><pIC50 value against TTDS00027>
5.44369749923271

><pIC50 value against TTDS00086>
6.03621217265444

$$$$

  CDK    6/4/10,11:41

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.1801    1.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    3.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  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 
  5  6  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  2  1  0  0  0  0 
 12 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5 18  1  0  0  0  0 
  2  3  2  0  0  0  0 
 16 19  2  0  0  0  0 
  1  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 20 21  2  0  0  0  0 
  8  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
7.72

><pIC50 value against TTDS00086>
7.39794000867204

$$$$

  SciTegic12111210002D

 28 32  0  0  0  0            999 V2000
   -0.2750   -3.6042    0.0000 C   0  0
   -0.8458   -3.1917    0.0000 N   0  0
   -0.4958   -4.2583    0.0000 C   0  0
    0.3250   -3.2500    0.0000 N   0  0
    5.3542   -1.2667    0.0000 N   0  0
   -1.4000   -3.6042    0.0000 S   0  0
    4.6542   -1.4875    0.0000 C   0  0
    5.7417   -1.8417    0.0000 C   0  0
    4.6542   -2.2000    0.0000 C   0  0
    4.0625   -1.1167    0.0000 C   0  0
   -1.1958   -4.2583    0.0000 C   0  0
    3.4292   -1.4875    0.0000 C   0  0
    3.4292   -2.1792    0.0000 C   0  0
    1.5667   -2.5292    0.0000 N   0  0
    4.0625   -2.5417    0.0000 C   0  0
    5.3542   -2.4042    0.0000 C   0  0
    0.9292   -3.6042    0.0000 C   0  0
    0.3250   -2.5375    0.0000 C   0  0
    6.4417   -1.8417    0.0000 O   0  0
    2.7875   -2.5292    0.0000 C   0  0
    2.1875   -2.1875    0.0000 C   0  0
    1.5667   -3.2292    0.0000 C   0  0
    0.9375   -2.2000    0.0000 C   0  0
    2.8125   -1.1500    0.0000 Cl  0  0
   -0.0958   -4.8917    0.0000 C   0  0
   -1.5458   -4.8917    0.0000 C   0  0
   -0.4750   -5.5125    0.0000 C   0  0
   -1.1958   -5.5125    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  7  1  0
  6  2  1  0
  7  9  2  0
  8 16  1  0
  9 15  1  0
 10 12  2  0
 11  3  1  0
 12 13  1  0
 13 20  1  0
 14 23  1  0
 15 13  2  0
 16  9  1  0
 17  4  1  0
 18  4  1  0
 19  8  2  0
 20 21  1  0
 21 14  1  0
 22 17  1  0
 23 18  1  0
 24 12  1  0
 25  3  2  0
 26 11  2  0
 27 25  1  0
 28 27  2  0
 11  6  1  0
 22 14  1  0
 26 28  1  0
 10  7  1  0
  5  8  1  0
M  END

><pIC50 value against TTDS00027>
8.72124639904717

><pIC50 value against TTDS00086>
8.27572413039921

$$$$

  CDK    6/4/10,11:41

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.7496   -2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0 
  8 13  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 
  5  6  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  1  1  0  0  0  0 
 14 15  2  0  0  0  0 
  6  7  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  2  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  2  3  2  0  0  0  0 
 18 19  2  0  0  0  0 
  1  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  8  3  1  0  0  0  0 
  5 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
8.85

><pIC50 value against TTDS00086>
7.15490195998574

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    0.3292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5875   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8667   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1875   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7167    0.3583    0.0000 N   0  3  3  0  0  0           0  0  0
    1.1542   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.0958    0.0000 O   0  5  0  0  0  0           0  0  0
    0.2625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  9  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 16  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 12  1  0     0  0
 22 21  2  0     0  0
 23 20  2  0     0  0
 10  6  1  0     0  0
 11 12  2  0     0  0
  8 14  1  0     0  0
 22 23  1  0     0  0
M  CHG  2   8   1  15  -1
M  END

><pIC50 value against TTDS00027>
6.57511836336893

><pIC50 value against TTDS00086>
7.06048074738138

$$$$

  SciTegic11101117232D

 46 51  0  0  0  0            999 V2000
    5.7140  -10.5346    0.0000 C   0  0
    6.4298  -10.9448    0.0000 C   0  0
    6.4291  -11.7677    0.0000 C   0  0
    7.1440  -12.1778    0.0000 C   0  0
    7.8581  -11.7630    0.0000 C   0  0
    7.8528  -10.9337    0.0000 C   0  0
    7.1373  -10.5273    0.0000 C   0  0
    8.5745  -12.1722    0.0000 O   0  0
    9.2871  -11.7564    0.0000 C   0  0
   10.0034  -12.1657    0.0000 C   0  0
   10.7160  -11.7499    0.0000 C   0  0
   11.4323  -12.1591    0.0000 N   0  0
   11.3781  -13.0125    0.0000 C   0  0
   11.9846  -13.5444    0.0000 C   0  0
   12.1192  -11.6972    0.0000 C   0  0
   12.9010  -11.9548    0.0000 C   0  0
   13.1994  -12.7602    0.0000 C   0  0
   12.7891  -13.4364    0.0000 C   0  0
    3.1625  -13.0500    0.0000 C   0  0
    3.9875  -13.0500    0.0000 C   0  0
    4.2443  -12.2659    0.0000 C   0  0
    3.5750  -11.7791    0.0000 N   0  0
    2.9099  -12.2659    0.0000 C   0  0  1  0  0  0
   -1.4630  -14.7332    0.0000 C   0  0
   -1.4706  -15.5606    0.0000 C   0  0
   -0.7590  -15.9790    0.0000 C   0  0
   -0.0394  -15.5712    0.0000 C   0  0
   -0.0358  -14.7407    0.0000 C   0  0
   -0.7479  -14.3260    0.0000 C   0  0
    0.6768  -14.3292    0.0000 C   0  0
    0.6773  -13.5061    0.0000 C   0  0
    1.3920  -13.0957    0.0000 N   0  0
    1.3892  -12.2715    0.0000 N   0  0
    0.6726  -11.8609    0.0000 C   0  0
    0.6684  -11.0359    0.0000 O   0  0
   -0.0364  -13.1034    0.0000 C   0  0
   -0.0410  -12.2837    0.0000 C   0  0
   -0.7520  -11.8797    0.0000 C   0  0
   -1.4589  -12.2942    0.0000 C   0  0
   -1.4502  -13.1169    0.0000 C   0  0
   -0.7387  -13.5173    0.0000 C   0  0
    2.1022  -11.8568    0.0000 C   0  0
   -2.1885  -15.9669    0.0000 Cl  0  0
    3.5737  -10.9541    0.0000 C   0  0
    4.2876  -10.5405    0.0000 C   0  0
    5.0027  -10.9520    0.0000 C   0  0
 31 32  2  0
 13 14  1  0
 32 33  1  0
 12 15  1  0
 33 34  1  0
 34 37  1  0
 36 31  1  0
 16 17  1  0
 34 35  2  0
 17 18  1  0
 18 14  1  0
 36 37  2  0
 15 16  1  0
 37 38  1  0
 19 20  1  0
 38 39  2  0
  8  9  1  0
 39 40  1  0
  4  5  2  0
 40 41  2  0
 41 36  1  0
  9 10  1  0
 33 42  1  0
  2  3  2  0
 25 43  1  0
 23 42  1  6
 10 11  1  0
 22 44  1  0
 20 21  1  0
 44 45  1  0
 21 22  1  0
 45 46  1  0
 46  1  1  0
 22 23  1  0
 23 19  1  0
  5  6  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
  7  2  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 24  1  0
  5  8  1  0
 28 30  1  0
 30 31  1  0
 12 13  1  0
M  END

><pIC50 value against TTDS00027>
7.5

><pIC50 value against TTDS00086>
8

$$$$

  CDK    9/16/09,10:4

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.5965  -18.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952  -19.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3082  -19.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0275  -19.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244  -18.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3062  -17.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3024  -17.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0149  -16.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7368  -17.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4533  -18.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1658  -17.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8823  -18.2237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8817  -17.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8809  -17.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1676  -18.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559  -17.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7440  -18.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7403  -19.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550  -19.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1732  -19.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0247  -19.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3114  -19.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957  -19.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854  -19.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701  -19.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -20.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856  -20.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5978  -20.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521  -20.6952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 20  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 
 19 20  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 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 13 14  1  1  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
6.47495519296316

><pIC50 value against TTDS00086>
6.29328221766324

$$$$

          11280714552D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
   10.3250   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -2.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   11.0375   -4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6125   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7625   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4667   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3292   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.4750    0.0000 C   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
    4.9417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4750   -0.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0542   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417    0.7583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  3  7  1  1     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10 33  1  0     0  0
 11  9  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  5  2  0     0  0
 17 23  1  0     0  0
 18 15  2  0     0  0
 19  5  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 31  1  0     0  0
 28  2  1  0     0  0
 29 12  1  0     0  0
 30 20  1  0     0  0
 31 21  2  0     0  0
 32 27  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 19  1  0     0  0
  4  6  1  0     0  0
 11 12  2  0     0  0
 22 17  1  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDS00027>
9.39794000867204

><pIC50 value against TTDS00086>
7.72124639904717

$$$$

  SciTegic12111210002D

 27 30  0  0  0  0            999 V2000
    4.9625   -4.3292    0.0000 N   0  0
    4.9625   -5.0250    0.0000 N   0  0
    4.3542   -3.9792    0.0000 C   0  0
    4.3542   -5.3667    0.0000 C   0  0
    3.7417   -4.3292    0.0000 C   0  0
    3.7417   -5.0250    0.0000 C   0  0
    5.7417   -3.9417    0.0000 C   0  0
    6.7417   -2.7667    0.0000 N   0  0
    4.3625   -3.3250    0.0000 O   0  0
    4.3542   -6.0875    0.0000 C   0  0
    5.6292   -3.2500    0.0000 C   0  0
    6.0042   -2.7542    0.0000 C   0  0
    4.9625   -6.4417    0.0000 C   0  0
    6.1917   -7.1417    0.0000 C   0  0
    6.8542   -7.5000    0.0000 Cl  0  0
    3.1292   -3.9792    0.0000 C   0  0
    4.9625   -7.1417    0.0000 C   0  0
    5.5875   -6.0875    0.0000 C   0  0
    6.1917   -6.4292    0.0000 C   0  0
    5.5875   -7.4917    0.0000 C   0  0
    7.1792   -3.3250    0.0000 C   0  0
    3.1292   -5.3667    0.0000 C   0  0
    7.2042   -2.1542    0.0000 C   0  0
    7.0417   -3.9667    0.0000 C   0  0
    6.3542   -4.2792    0.0000 C   0  0
    2.5167   -4.3292    0.0000 C   0  0
    2.5167   -5.0250    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  2  0
  5  3  1  0
  6  5  2  0
  7  1  1  0
  8 12  1  0
  9  3  2  0
 10  4  1  0
 11  7  1  0
 12 11  1  0
 13 10  1  0
 14 20  1  0
 15 14  1  0
 16  5  1  0
 17 13  1  0
 18 13  2  0
 19 18  1  0
 20 17  2  0
 21 24  1  0
 22  6  1  0
 23  8  1  0
 24 25  1  0
 25  7  1  0
 26 16  2  0
 27 26  1  0
  4  6  1  0
  8 21  1  0
 27 22  2  0
 14 19  2  0
M  END

><pIC50 value against TTDS00027>
7.3

><pIC50 value against TTDS00086>
8.9

$$$$

  SciTegic12111209592D

 22 25  0  0  0  0            999 V2000
    5.4625   -5.4542    0.0000 C   0  0
    5.2625   -6.1667    0.0000 C   0  0
    5.0542   -4.8792    0.0000 C   0  0
    4.2875   -4.8792    0.0000 N   0  0
    4.6625   -6.4625    0.0000 N   0  0
    5.8792   -6.5417    0.0000 S   0  0
    5.6542   -4.4667    0.0000 N   0  0
    6.1667   -5.4542    0.0000 C   0  0
    6.4042   -6.0917    0.0000 C   0  0
    3.8667   -5.4792    0.0000 C   0  0
    4.0542   -6.1667    0.0000 C   0  0
    6.8667   -3.7542    0.0000 N   0  0
    6.2875   -4.8292    0.0000 C   0  0
    5.6542   -3.7875    0.0000 C   0  0
    6.8667   -4.4792    0.0000 C   0  0
    6.2625   -3.4167    0.0000 C   0  0
    7.4667   -3.3917    0.0000 C   0  0
    7.0917   -6.2542    0.0000 C   0  0
    3.1792   -5.2917    0.0000 C   0  0
    3.5417   -6.6750    0.0000 C   0  0
    2.6750   -5.7917    0.0000 C   0  0
    2.8542   -6.4917    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  2  1  0
  7  3  1  0
  8  1  1  0
  9  8  2  0
 10  4  1  0
 11  5  1  0
 12 16  1  0
 13  7  1  0
 14  7  1  0
 15 13  1  0
 16 14  1  0
 17 12  1  0
 18  9  1  0
 19 10  1  0
 20 11  1  0
 21 19  2  0
 22 20  2  0
  9  6  1  0
 11 10  2  0
 12 15  1  0
 22 21  1  0
M  END

><pIC50 value against TTDS00027>
8.13667713987954

><pIC50 value against TTDS00086>
8.92081875395237

$$$$

          11280715212D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.4250   -5.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3167   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -3.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3125   -7.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5792   -6.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.2167    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 35  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19 29  2  0     0  0
 20 11  2  0     0  0
 21 13  2  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 36  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 19  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32  3  1  0     0  0
 33 14  1  0     0  0
 34 32  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 16  3  1  0     0  0
 19 28  1  0     0  0
 18 22  2  0     0  0
 17 23  2  0     0  0
M  END

><pIC50 value against TTDS00027>
5.7851561519523

><pIC50 value against TTDS00086>
5.89279003035213

$$$$

  SciTegic07061118172D

 46 51  0  0  0  0            999 V2000
    1.5070  -21.0637    0.0000 C   0  0
    2.2236  -21.4742    0.0000 C   0  0
    2.2229  -22.2980    0.0000 C   0  0
    2.9385  -22.7084    0.0000 C   0  0
    3.6534  -22.2932    0.0000 C   0  0
    3.6481  -21.4631    0.0000 C   0  0
    2.9317  -21.0563    0.0000 C   0  0
    4.3704  -22.7028    0.0000 O   0  0
    5.0837  -22.2866    0.0000 C   0  0
    5.8008  -22.6962    0.0000 C   0  0
    6.5140  -22.2801    0.0000 C   0  0
    7.2311  -22.6897    0.0000 N   0  0
    7.1767  -23.5440    0.0000 C   0  0
    7.7839  -24.0764    0.0000 C   0  0
    7.9187  -22.2273    0.0000 C   0  0
    8.7012  -22.4851    0.0000 C   0  0
    8.9999  -23.2913    0.0000 C   0  0
    8.5891  -23.9682    0.0000 C   0  0
   -1.0469  -23.5815    0.0000 C   0  0
   -0.2211  -23.5815    0.0000 C   0  0
    0.0359  -22.7965    0.0000 C   0  0
   -0.6341  -22.3094    0.0000 N   0  0
   -1.2997  -22.7965    0.0000 C   0  0  1  0  0  0
   -5.6769  -25.2663    0.0000 C   0  0
   -5.6845  -26.0945    0.0000 C   0  0
   -4.9723  -26.5133    0.0000 C   0  0
   -4.2519  -26.1052    0.0000 C   0  0
   -4.2483  -25.2738    0.0000 C   0  0
   -4.9611  -24.8588    0.0000 C   0  0
   -3.5350  -24.8620    0.0000 C   0  0
   -3.5346  -24.0380    0.0000 C   0  0
   -2.8191  -23.6272    0.0000 N   0  0
   -2.8218  -22.8022    0.0000 N   0  0
   -3.5392  -22.3912    0.0000 C   0  0
   -3.5434  -21.5654    0.0000 O   0  0
   -4.2489  -23.6349    0.0000 C   0  0
   -4.2535  -22.8144    0.0000 C   0  0
   -4.9652  -22.4100    0.0000 C   0  0
   -5.6728  -22.8248    0.0000 C   0  0
   -5.6642  -23.6485    0.0000 C   0  0
   -4.9518  -24.0491    0.0000 C   0  0
   -2.1083  -22.3871    0.0000 C   0  0
   -6.4093  -26.5012    0.0000 O   0  0
   -0.6353  -21.4835    0.0000 C   0  0
    0.0793  -21.0696    0.0000 C   0  0
    0.7951  -21.4813    0.0000 C   0  0
 22 23  1  0
 23 19  1  0
  5  6  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
  7  2  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 24  1  0
  5  8  1  0
 28 30  1  0
 30 31  1  0
 12 13  1  0
 31 32  2  0
 13 14  1  0
 32 33  1  0
 12 15  1  0
 33 34  1  0
 34 37  1  0
 36 31  1  0
 16 17  1  0
 34 35  2  0
 17 18  1  0
 18 14  1  0
 36 37  2  0
 15 16  1  0
 37 38  1  0
 19 20  1  0
 38 39  2  0
  8  9  1  0
 39 40  1  0
  4  5  2  0
 40 41  2  0
 41 36  1  0
  9 10  1  0
 33 42  1  0
  2  3  2  0
 25 43  1  0
 23 42  1  6
 10 11  1  0
 22 44  1  0
 20 21  1  0
 44 45  1  0
 21 22  1  0
 45 46  1  0
 46  1  1  0
M  END

><pIC50 value against TTDS00027>
7

><pIC50 value against TTDS00086>
7.9

$$$$

  SciTegic07061118172D

 27 30  0  0  0  0            999 V2000
   18.5811  -21.7484    0.0000 C   0  0
   18.5799  -22.5766    0.0000 C   0  0
   19.2955  -22.9900    0.0000 C   0  0
   20.0128  -22.5762    0.0000 C   0  0
   20.0098  -21.7447    0.0000 C   0  0
   19.2937  -21.3352    0.0000 C   0  0
   20.7235  -21.3291    0.0000 C   0  0
   20.7204  -20.5032    0.0000 C   0  0
   21.4359  -20.0924    0.0000 N   0  0
   21.4331  -19.2673    0.0000 N   0  0
   20.7158  -18.8562    0.0000 C   0  0
   20.7116  -18.0303    0.0000 O   0  0
   20.0060  -20.1000    0.0000 C   0  0
   20.0013  -19.2795    0.0000 C   0  0
   19.2896  -18.8750    0.0000 C   0  0
   18.5819  -19.2900    0.0000 C   0  0
   18.5906  -20.1137    0.0000 C   0  0
   19.3029  -20.5144    0.0000 C   0  0
   22.1468  -18.8521    0.0000 C   0  0
   17.8643  -22.9891    0.0000 Cl  0  0
   22.8253  -19.3715    0.0000 C   0  0
   23.6051  -19.1618    0.0000 N   0  0
   22.1417  -18.0234    0.0000 C   0  0
   22.7906  -17.5155    0.0000 C   0  0
   23.6271  -17.7146    0.0000 C   0  0
   23.9621  -18.4319    0.0000 C   0  0
   24.1304  -19.7992    0.0000 C   0  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
  2 20  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 13  8  1  0
  5  6  2  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 23 24  1  0
 11 12  2  0
 22 27  1  0
M  END

><pIC50 value against TTDS00027>
6.8

><pIC50 value against TTDS00086>
8.6

$$$$

  SciTegic07061118172D

 27 30  0  0  0  0            999 V2000
   13.2069  -11.5000    0.0000 C   0  0
   13.2057  -12.3273    0.0000 C   0  0
   13.9206  -12.7402    0.0000 C   0  0
   14.6370  -12.3269    0.0000 C   0  0
   14.6341  -11.4963    0.0000 C   0  0
   13.9188  -11.0872    0.0000 C   0  0
   15.3471  -11.0811    0.0000 C   0  0
   15.3439  -10.2561    0.0000 C   0  0
   16.0586   -9.8458    0.0000 N   0  0
   16.0559   -9.0216    0.0000 N   0  0
   15.3393   -8.6109    0.0000 C   0  0
   15.3351   -7.7859    0.0000 O   0  0
   14.6303   -9.8534    0.0000 C   0  0
   14.6257   -9.0337    0.0000 C   0  0
   13.9146   -8.6297    0.0000 C   0  0
   13.2078   -9.0442    0.0000 C   0  0
   13.2164   -9.8670    0.0000 C   0  0
   13.9280  -10.2673    0.0000 C   0  0
   16.7690   -8.6067    0.0000 C   0  0
   17.4848   -9.0170    0.0000 C   0  0  1  0  0  0
   17.4892   -9.8403    0.0000 C   0  0
   18.2751  -10.0913    0.0000 C   0  0
   18.7566   -9.4213    0.0000 C   0  0
   18.2682   -8.7565    0.0000 N   0  0
   18.5184   -7.9703    0.0000 C   0  0
   12.4923  -11.0876    0.0000 O   0  0
   11.7780  -11.5003    0.0000 C   0  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  6
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
  1 26  1  0
 11 12  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00027>
5.8

><pIC50 value against TTDS00086>
8.7

$$$$

  CDK    9/16/09,9:51

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.2116   -6.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -5.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -5.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -5.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -5.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -4.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -2.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -2.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -1.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.3054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -3.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -3.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  4  7  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 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  7 13  1  0  0  0  0 
  7 31  1  0  0  0  0 
 31 14  2  0  0  0  0 
  7 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 
 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 
 20 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 27 30  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
8.00436480540245

><pIC50 value against TTDS00086>
8.3767507096021

$$$$

  SciTegic01311214372D

 27 30  0  0  0  0            999 V2000
    0.3241   -3.4179    0.0000 C   0  0
   -0.3904   -3.8304    0.0000 C   0  0
   -0.3904   -4.6554    0.0000 C   0  0
    0.3241   -5.0679    0.0000 C   0  0
    1.0386   -4.6554    0.0000 C   0  0
    1.0386   -3.8304    0.0000 C   0  0
    1.7531   -3.4178    0.0000 N   0  0
    2.4676   -3.8303    0.0000 C   0  0
    2.4676   -4.6553    0.0000 C   0  0
    1.7531   -5.0678    0.0000 S   0  0
    3.1820   -5.0678    0.0000 C   0  0
    3.8965   -4.6553    0.0000 C   0  0
    3.8965   -3.8303    0.0000 C   0  0
    3.1820   -3.4178    0.0000 C   0  0
    1.7531   -2.5928    0.0000 C   0  0
    1.0386   -2.1803    0.0000 C   0  0
    0.3241   -2.5928    0.0000 C   0  0
   -0.3903   -2.1803    0.0000 N   0  0
   -0.3904   -1.3553    0.0000 C   0  0
   -1.1048   -0.9428    0.0000 C   0  0
   -1.8193   -1.3553    0.0000 C   0  0
   -1.8193   -2.1803    0.0000 C   0  0
   -1.1048   -2.5928    0.0000 C   0  0
   -2.5338   -0.9428    0.0000 C   0  0
   -3.2483   -1.3553    0.0000 N   0  0
   -2.5338   -0.1178    0.0000 O   0  0
    4.6110   -3.4178    0.0000 Cl  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 10  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  8 14  2  0
  8  9  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 23 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
M  END

><pIC50 value against TTDS00027>
9.01999662841625

><pIC50 value against TTDS00086>
8.93779419118029

$$$$

  SciTegic07061118172D

 27 30  0  0  0  0            999 V2000
   11.8861  -22.2458    0.0000 C   0  0
   11.8849  -23.0732    0.0000 C   0  0
   12.5997  -23.4860    0.0000 C   0  0
   13.3162  -23.0727    0.0000 C   0  0
   13.3133  -22.2422    0.0000 C   0  0
   12.5979  -21.8330    0.0000 C   0  0
   14.0262  -21.8270    0.0000 C   0  0
   14.0231  -21.0020    0.0000 C   0  0
   14.7378  -20.5916    0.0000 N   0  0
   14.7350  -19.7674    0.0000 N   0  0
   14.0185  -19.3568    0.0000 C   0  0
   14.0143  -18.5318    0.0000 O   0  0
   13.3095  -20.5992    0.0000 C   0  0
   13.3048  -19.7796    0.0000 C   0  0
   12.5938  -19.3755    0.0000 C   0  0
   11.8869  -19.7900    0.0000 C   0  0
   11.8956  -20.6128    0.0000 C   0  0
   12.6071  -21.0131    0.0000 C   0  0
   15.4482  -19.3525    0.0000 C   0  0
   16.1639  -19.7628    0.0000 C   0  0
   11.1701  -23.4851    0.0000 Cl  0  0
   16.8774  -19.3478    0.0000 C   0  0
   17.6679  -19.5753    0.0000 N   0  0
   18.1320  -18.8932    0.0000 C   0  0
   17.6267  -18.2410    0.0000 C   0  0
   16.8504  -18.5202    0.0000 C   0  0
   17.6625  -20.4000    0.0000 C   0  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 20 22  1  0
 22 23  1  0
 10 11  1  0
 11 14  1  0
 13  8  1  0
  5  6  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 11 12  2  0
 23 27  1  0
M  END

><pIC50 value against TTDS00027>
6.5

><pIC50 value against TTDS00086>
7.2

$$$$

  SciTegic12111210002D

 20 22  0  0  0  0            999 V2000
    5.7167   -7.3875    0.0000 N   0  0
    5.7375   -5.9667    0.0000 S   0  0
    6.3375   -7.0250    0.0000 C   0  0
    5.1042   -7.0292    0.0000 C   0  0
    6.3417   -6.3167    0.0000 C   0  0
    5.1167   -6.3167    0.0000 C   0  0
    5.7375   -8.0875    0.0000 C   0  0
    5.1042   -8.4417    0.0000 C   0  0
    3.8792   -8.4542    0.0000 N   0  0
    4.5042   -7.3792    0.0000 C   0  0
    6.9625   -7.3792    0.0000 C   0  0
    4.5042   -5.9667    0.0000 C   0  0
    6.9542   -5.9542    0.0000 C   0  0
    4.4917   -8.0917    0.0000 C   0  0
    3.2667   -8.0917    0.0000 C   0  0
    3.8792   -9.1667    0.0000 C   0  0
    7.5750   -7.0250    0.0000 C   0  0
    3.8917   -7.0250    0.0000 C   0  0
    3.8792   -6.3250    0.0000 C   0  0
    7.5667   -6.3125    0.0000 C   0  0
  2  6  1  0
  3  1  1  0
  4  1  1  0
  5  3  2  0
  6  4  1  0
  7  1  1  0
  8  7  1  0
  9 14  1  0
 10  4  2  0
 11  3  1  0
 12  6  2  0
 13  5  1  0
 14  8  1  0
 15  9  1  0
 16  9  1  0
 17 11  2  0
 18 10  1  0
 19 18  2  0
 20 17  1  0
  2  5  1  0
 19 12  1  0
 20 13  2  0
M  END

><pIC50 value against TTDS00027>
8.20901152491119

><pIC50 value against TTDS00086>
9.39902710431325

$$$$

  SciTegic12111209592D

 21 23  0  0  0  0            999 V2000
    5.4292   -5.5375    0.0000 N   0  0
    4.8167   -5.8917    0.0000 C   0  0
    5.4292   -6.9542    0.0000 S   0  0
    6.0417   -5.9000    0.0000 C   0  0
    4.8125   -6.6000    0.0000 C   0  0
    6.0417   -6.6042    0.0000 C   0  0
    4.2042   -5.5375    0.0000 C   0  0
    4.2000   -6.9417    0.0000 C   0  0
    5.4417   -4.8375    0.0000 C   0  0
    3.5917   -5.8792    0.0000 C   0  0
    4.8292   -4.4750    0.0000 C   0  0
    4.2167   -3.4042    0.0000 N   0  0
    3.5917   -6.5917    0.0000 C   0  0
    2.9875   -5.5250    0.0000 Cl  0  0
    6.6625   -5.5417    0.0000 C   0  0
    6.6542   -6.9667    0.0000 C   0  0
    4.8292   -3.7667    0.0000 C   0  0
    4.2250   -2.6917    0.0000 C   0  0
    3.6042   -3.7542    0.0000 C   0  0
    7.2750   -5.9042    0.0000 C   0  0
    7.2667   -6.6250    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  1  1  0
  5  2  1  0
  6  4  2  0
  7  2  2  0
  8  5  2  0
  9  1  1  0
 10  7  1  0
 11  9  1  0
 12 17  1  0
 13 10  2  0
 14 10  1  0
 15  4  1  0
 16  6  1  0
 17 11  1  0
 18 12  1  0
 19 12  1  0
 20 15  2  0
 21 20  1  0
  5  3  1  0
 16 21  2  0
  8 13  1  0
M  END

><pIC50 value against TTDS00027>
8.70730099695607

><pIC50 value against TTDS00086>
8.708409174342

$$$$

          11280715102D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    5.0542  -14.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8750  -14.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667  -15.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167  -15.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -16.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -13.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0875  -13.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792  -16.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542  -16.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917  -16.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250  -12.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167  -12.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1917  -15.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -16.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000  -15.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875  -16.3500    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  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 11  2  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 17  2  0     0  0
 23 22  1  0     0  0
  7  8  1  0     0  0
 10  9  1  0     0  0
 12 16  2  0     0  0
 23 18  2  0     0  0
M  END

><pIC50 value against TTDS00027>
7.37

><pIC50 value against TTDS00086>
8.229999999999999

$$$$

  SciTegic12111209592D

 24 26  0  0  0  0            999 V2000
    0.6542   -0.7792    0.0000 C   0  0
   -0.3875   -1.1000    0.0000 C   0  0
    1.2542   -1.6625    0.0000 O   0  0
   -0.3875   -2.2042    0.0000 C   0  0
   -4.2083   -3.3792    0.0000 N   0  0
    1.5167   -0.0917    0.0000 C   0  0
   -3.2458   -2.8042    0.0000 C   0  0
   -1.3458   -0.5500    0.0000 C   0  0
    0.6542   -2.5542    0.0000 C   0  0
   -1.3458   -2.7792    0.0000 C   0  0
   -2.2958   -2.2375    0.0000 C   0  0
    1.3667    0.9583    0.0000 C   0  0
    2.5542   -0.4792    0.0000 C   0  0
   -2.2958   -1.1000    0.0000 C   0  0
    3.2417    1.1958    0.0000 C   0  0
    0.6667    0.3500    0.0000 C   0  0
   -1.3833    2.4833    0.0000 N   0  0
    2.1792    1.6250    0.0000 C   0  0
    3.4000    0.2000    0.0000 C   0  0
    4.2625    1.9250    0.0000 F   0  0
   -0.3583    0.8458    0.0000 C   0  0
   -0.3583    1.9708    0.0000 C   0  0
   -1.4083    3.5875    0.0000 C   0  0
   -2.2958    1.8833    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  2  0
  5  7  3  0
  6  1  1  0
  7 11  1  0
  8  2  1  0
  9  3  1  0
 10  4  1  0
 11 14  1  0
 12  6  1  0
 13  6  2  0
 14  8  2  0
 15 19  2  0
 16  1  1  0
 17 22  1  0
 18 12  2  0
 19 13  1  0
 20 15  1  0
 21 16  1  0
 22 21  1  0
 23 17  1  0
 24 17  1  0
  4  9  1  0
 18 15  1  0
 10 11  2  0
M  END

><pIC50 value against TTDS00027>
5.7912899800936

><pIC50 value against TTDS00086>
6.43062609038495

$$$$

          11280715452D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.9000   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -0.5250    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3583    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    2.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  6  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7 24  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19 12  2  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 28  1  0     0  0
 25  5  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
  3  5  1  0     0  0
  9 17  2  0     0  0
 10  2  1  0     0  0
 21 18  2  0     0  0
M  END

><pIC50 value against TTDS00027>
6

><pIC50 value against TTDS00086>
7.38721614328026

$$$$

  SciTegic07061118172D

 23 25  0  0  0  0            999 V2000
   20.1021  -16.6433    0.0000 C   0  0
   20.8151  -16.2281    0.0000 C   0  0
   20.8120  -15.4030    0.0000 C   0  0
   21.5267  -14.9926    0.0000 N   0  0
   21.5239  -14.1683    0.0000 N   0  0
   20.8074  -13.7577    0.0000 C   0  0
   20.8032  -12.9327    0.0000 O   0  0
   20.0983  -15.0002    0.0000 C   0  0
   20.0936  -14.1805    0.0000 C   0  0
   19.3826  -13.7764    0.0000 C   0  0
   18.6756  -14.1909    0.0000 C   0  0
   18.6843  -15.0138    0.0000 C   0  0
   19.3959  -15.4141    0.0000 C   0  0
   22.2372  -13.7534    0.0000 C   0  0
   22.9529  -14.1637    0.0000 C   0  0  1  0  0  0
   22.9574  -14.9872    0.0000 C   0  0
   23.7434  -15.2381    0.0000 C   0  0
   24.2249  -14.5681    0.0000 C   0  0
   23.7365  -13.9032    0.0000 N   0  0
   23.9867  -13.1170    0.0000 C   0  0
   19.3861  -16.2335    0.0000 C   0  0
   18.6731  -16.6486    0.0000 C   0  0
   17.9571  -16.2388    0.0000 C   0  0
  5  6  1  0
 11 12  1  0
  6  9  1  0
 12 13  2  0
 13  8  1  0
  8  3  1  0
  5 14  1  0
  1  2  1  0
 15 14  1  6
 15 16  1  0
  6  7  2  0
  3  4  2  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
  1 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00027>
6.3

><pIC50 value against TTDS00086>
8.8

$$$$

  SciTegic01161211242D

 34 36  0  0  0  0            999 V2000
   -5.4389  -13.2541    0.0000 C   0  0
   -5.4401  -14.0815    0.0000 C   0  0
   -4.7253  -14.4944    0.0000 N   0  0
   -4.0088  -14.0810    0.0000 C   0  0
   -4.0117  -13.2505    0.0000 N   0  0
   -4.7271  -12.8414    0.0000 C   0  0
   -4.7295  -12.0164    0.0000 N   0  0
   -4.0163  -11.6017    0.0000 C   0  0
   -5.4452  -11.6060    0.0000 C   0  0
   -3.2937  -14.4924    0.0000 N   0  0
   -2.5799  -14.0788    0.0000 C   0  0  2  0  0  0
   -1.8664  -14.4958    0.0000 C   0  0
   -1.1548  -14.0857    0.0000 C   0  0
   -1.1518  -13.2604    0.0000 C   0  0  1  0  0  0
   -1.8668  -12.8468    0.0000 C   0  0
   -2.5847  -13.2586    0.0000 C   0  0
   -0.4364  -12.8495    0.0000 N   0  0
    0.2771  -13.2635    0.0000 C   0  0
    0.9925  -12.8526    0.0000 C   0  0
    0.2753  -14.0885    0.0000 O   0  0
    1.7029  -13.2691    0.0000 C   0  0
    2.4178  -12.8588    0.0000 C   0  0
    2.4201  -12.0330    0.0000 C   0  0
    1.7015  -11.6190    0.0000 C   0  0
    0.9896  -12.0316    0.0000 C   0  0
   -6.1618  -14.4934    0.0000 C   0  0
    3.1312  -13.2733    0.0000 C   0  0
    3.1290  -14.0983    0.0000 F   0  0
    3.8468  -12.8627    0.0000 F   0  0
    2.5462  -13.8551    0.0000 F   0  0
    1.7004  -10.7940    0.0000 C   0  0
    2.4144  -10.3806    0.0000 F   0  0
    0.9854  -10.3825    0.0000 F   0  0
    2.4976  -11.0065    0.0000 F   0  0
  7  8  1  0
 14 17  1  1
 17 18  1  0
  7  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
  4 10  1  0
 19 21  2  0
  2  3  1  0
 21 22  1  0
 11 10  1  1
 22 23  2  0
 11 12  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 19  1  0
  6  1  1  0
  2 26  1  0
  1  2  2  0
 22 27  1  0
  6  7  1  0
 27 28  1  0
  3  4  2  0
 27 29  1  0
 11 16  1  0
 27 30  1  0
 12 13  1  0
 24 31  1  0
 13 14  1  0
 31 32  1  0
 14 15  1  0
 31 33  1  0
 15 16  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00027>
5.87942606879415

><pIC50 value against TTDS00086>
5.91721462968355

$$$$

  SciTegic12111210002D

 26 29  0  0  0  0            999 V2000
    2.2167   -3.4292    0.0000 N   0  0
    2.8875   -3.6417    0.0000 C   0  0
    2.2167   -2.7167    0.0000 C   0  0
    2.8875   -2.5042    0.0000 N   0  0
    3.2792   -3.0625    0.0000 N   0  0
    6.1500   -5.4792    0.0000 N   0  0
    6.5000   -6.0917    0.0000 C   0  0
    1.6042   -3.7792    0.0000 C   0  0
    5.4167   -4.2542    0.0000 N   0  0
    3.1125   -4.3042    0.0000 O   0  0
    7.2167   -6.0875    0.0000 C   0  0
    1.6042   -2.3625    0.0000 C   0  0
    5.4125   -5.4917    0.0000 C   0  0
    6.4917   -4.8625    0.0000 C   0  0
    0.9792   -3.4417    0.0000 C   0  0
    0.9792   -2.7042    0.0000 C   0  0
    4.0000   -3.0542    0.0000 C   0  0
    5.0667   -4.8667    0.0000 C   0  0
    6.1375   -4.2542    0.0000 C   0  0
    7.5667   -6.7000    0.0000 C   0  0
    4.3542   -3.6625    0.0000 C   0  0
    5.0667   -3.6500    0.0000 C   0  0
    8.2792   -6.6792    0.0000 Cl  0  0
    6.1500   -6.7042    0.0000 C   0  0
    6.4917   -7.3250    0.0000 C   0  0
    7.2250   -7.3167    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6 14  1  0
  7  6  1  0
  8  1  1  0
  9 22  1  0
 10  2  2  0
 11  7  1  0
 12  3  1  0
 13 18  1  0
 14 19  1  0
 15  8  2  0
 16 15  1  0
 17  5  1  0
 18  9  1  0
 19  9  1  0
 20 11  2  0
 21 17  1  0
 22 21  1  0
 23 20  1  0
 24  7  2  0
 25 24  1  0
 26 25  2  0
  5  4  1  0
 16 12  2  0
  6 13  1  0
 26 20  1  0
M  END

><pIC50 value against TTDS00027>
6.88605664769316

><pIC50 value against TTDS00086>
7.3767507096021

$$$$

  SciTegic12111210002D

 30 33  0  0  0  0            999 V2000
   -0.2083    0.0208    0.0000 N   0  0
    0.4167    0.0208    0.0000 C   0  0
   -1.5083    0.0208    0.0000 N   0  0
    0.7375   -0.5167    0.0000 C   0  0
    0.7292    0.5625    0.0000 C   0  0
   -2.4458   -0.5167    0.0000 C   0  0
   -0.5250    0.5750    0.0000 C   0  0
   -0.5375   -0.5292    0.0000 C   0  0
   -3.0625   -0.5167    0.0000 C   0  0
    1.3667   -0.5167    0.0000 C   0  0
    0.4125    1.1208    0.0000 C   0  0
    1.3542    0.5583    0.0000 C   0  0
    0.4167   -1.0500    0.0000 C   0  0
   -1.1833   -0.5292    0.0000 C   0  0
   -1.1708    0.5750    0.0000 C   0  0
    1.3667    1.6625    0.0000 C   0  0
    1.3667   -1.6042    0.0000 C   0  0
   -2.1375    0.0208    0.0000 C   0  0
    0.7375   -1.6167    0.0000 C   0  0
    1.6917   -1.0500    0.0000 C   0  0
    0.7167    1.6625    0.0000 C   0  0
    1.6792    1.1208    0.0000 C   0  0
   -3.3833   -1.0542    0.0000 C   0  0
    1.6792   -2.1417    0.0000 F   0  0
    1.7000    2.1958    0.0000 F   0  0
   -4.0208   -1.0500    0.0000 C   0  0
   -3.0750   -1.6167    0.0000 C   0  0
   -4.3458   -1.6042    0.0000 C   0  0
   -3.3833   -2.1542    0.0000 C   0  0
   -4.0333   -2.1542    0.0000 C   0  0
  2  1  1  0
  3 14  1  0
  4  2  1  0
  5  2  1  0
  6 18  1  0
  7  1  1  0
  8  1  1  0
  9  6  2  0
 10  4  1  0
 11  5  1  0
 12  5  2  0
 13  4  2  0
 14  8  1  0
 15  7  1  0
 16 22  2  0
 17 19  2  0
 18  3  1  0
 19 13  1  0
 20 10  2  0
 21 11  2  0
 22 12  1  0
 23  9  1  0
 24 17  1  0
 25 16  1  0
 26 23  2  0
 27 23  1  0
 28 26  1  0
 29 27  2  0
 30 29  1  0
 15  3  1  0
 21 16  1  0
 20 17  1  0
 28 30  2  0
M  END

><pIC50 value against TTDS00027>
6.27327279097343

><pIC50 value against TTDS00086>
7.74472749489669

$$$$

  SciTegic07061118172D

 44 49  0  0  0  0            999 V2000
   -2.1652   -1.7799    0.0000 C   0  0
   -1.4430   -1.3745    0.0000 C   0  0
   -1.4339   -0.5483    0.0000 C   0  0
   -2.1463   -0.1264    0.0000 C   0  0
   -2.8693   -0.5368    0.0000 C   0  0
   -2.8748   -1.3617    0.0000 C   0  0
   -3.5814   -0.1229    0.0000 C   0  0
   -3.5846    0.7029    0.0000 C   0  0
   -2.8692    1.1137    0.0000 N   0  0
   -2.8719    1.9387    0.0000 N   0  0
   -3.5892    2.3497    0.0000 C   0  0
   -3.5934    3.1755    0.0000 O   0  0
   -4.2989    1.1060    0.0000 C   0  0
   -4.3035    1.9265    0.0000 C   0  0
   -5.0153    2.3309    0.0000 C   0  0
   -5.7228    1.9160    0.0000 C   0  0
   -5.7142    1.0925    0.0000 C   0  0
   -5.0019    0.6917    0.0000 C   0  0
   -2.1583    2.3538    0.0000 C   0  0
   -0.7326   -1.7958    0.0000 Cl  0  0
   -1.4799    1.8345    0.0000 C   0  0
   -0.7001    2.0441    0.0000 C   0  0
   -2.1634    3.1825    0.0000 C   0  0
   -1.5146    3.6903    0.0000 C   0  0
   -0.6782    3.4912    0.0000 C   0  0
   -0.3431    2.7739    0.0000 N   0  0
    0.4826    2.7666    0.0000 C   0  0
    0.8891    2.0477    0.0000 C   0  0
    0.4663    1.3372    0.0000 C   0  0
    0.8720    0.6189    0.0000 C   0  0
    1.6988    0.6110    0.0000 C   0  0
    2.1179    1.3275    0.0000 C   0  0
    1.7097    2.0429    0.0000 C   0  0
    2.1062   -0.1073    0.0000 O   0  0
    2.9320   -0.1136    0.0000 C   0  0
    3.3394   -0.8319    0.0000 C   0  0
    4.1652   -0.8381    0.0000 C   0  0
    4.5726   -1.5564    0.0000 N   0  0
    4.0915   -2.2624    0.0000 C   0  0
    4.3417   -3.0302    0.0000 C   0  0
    5.4016   -1.5091    0.0000 C   0  0
    5.9428   -2.1303    0.0000 C   0  0
    5.7880   -2.9760    0.0000 C   0  0
    5.0894   -3.3483    0.0000 C   0  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 13  8  1  0
  5  6  2  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 23 24  1  0
 11 12  2  0
 26 27  1  0
  6  1  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 15 16  2  0
 31 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  2  0
 37 38  1  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
  2 20  1  0
  9 10  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 41 42  1  0
M  END

><pIC50 value against TTDS00027>
7

><pIC50 value against TTDS00086>
7.3

$$$$

          11280715212D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    6.3000   -4.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0500   -4.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1917   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -6.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.3042    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
    8.1792   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 17  2  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 19  2  0     0  0
 21 16  2  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
  8 11  1  0     0  0
  3  5  1  0     0  0
 27 30  2  0     0  0
 15 20  1  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDS00027>
5.54821356447571

><pIC50 value against TTDS00086>
6.3045183235098

$$$$

  SciTegic12111210002D

 28 31  0  0  0  0            999 V2000
    0.6167   -3.0167    0.0000 S   0  0
    1.4417   -3.1875    0.0000 N   0  0
    1.7167   -2.5375    0.0000 C   0  0
    1.2375   -2.0500    0.0000 C   0  0
    0.5750   -2.3417    0.0000 C   0  0
    4.8917   -2.0000    0.0000 C   0  0
    4.5042   -2.5875    0.0000 N   0  0
    0.6167   -3.7875    0.0000 O   0  0
   -0.1958   -3.0542    0.0000 O   0  0
    3.8042   -3.8000    0.0000 N   0  0
    4.5167   -1.3750    0.0000 N   0  0
    5.6292   -2.0000    0.0000 N   0  0
    2.4000   -2.5375    0.0000 O   0  0
    4.8667   -3.1542    0.0000 C   0  0
    3.8042   -2.5792    0.0000 C   0  0
    1.7000   -3.7792    0.0000 C   0  0
    4.5167   -3.8000    0.0000 C   0  0
    3.4375   -3.1875    0.0000 C   0  0
    1.2375   -1.3042    0.0000 C   0  0
   -0.0083   -1.9375    0.0000 C   0  0
    5.5375   -0.8042    0.0000 C   0  0
    3.4375   -4.3667    0.0000 C   0  0
    4.8292   -0.8042    0.0000 C   0  0
    5.9250   -1.4042    0.0000 C   0  0
    2.3667   -3.7875    0.0000 C   0  0
    2.7292   -4.3792    0.0000 C   0  0
    0.6667   -0.9000    0.0000 C   0  0
   -0.0083   -1.2250    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  1  1  0
  6  7  1  0
  7 15  1  0
  8  1  2  0
  9  1  2  0
 10 22  1  0
 11  6  1  0
 12  6  2  0
 13  3  2  0
 14 17  1  0
 15 18  1  0
 16  2  1  0
 17 10  1  0
 18 10  1  0
 19  4  1  0
 20  5  1  0
 21 24  2  0
 22 26  1  0
 23 11  2  0
 24 12  1  0
 25 16  1  0
 26 25  1  0
 27 28  1  0
 28 20  2  0
  4  3  1  0
 19 27  2  0
 14  7  1  0
 23 21  1  0
M  END

><pIC50 value against TTDS00027>
7.33724216831843

><pIC50 value against TTDS00086>
7.61978875828839

$$$$

          11280714552D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   10.5125   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -4.2750    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2292   -2.6292    0.0000 C   0  0  2  0  0  0           0  0  0
   11.9417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -5.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9500   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6542   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6625   -0.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   11.2167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2292    0.6708    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4167   -2.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  4  8  1  1     0  0
  9 26  1  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12 14  3  0     0  0
 13 15  3  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16  8  2  0     0  0
 17 38  1  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20  5  2  0     0  0
 21 27  1  0     0  0
 22 10  1  0     0  0
 23  7  2  0     0  0
 24  8  1  0     0  0
 25 29  1  0     0  0
 26 30  1  0     0  0
 27 24  2  0     0  0
 28  7  1  0     0  0
 29 17  1  0     0  0
 30 17  1  0     0  0
 31 35  1  0     0  0
 32  2  1  0     0  0
 33 18  1  0     0  0
 34  3  1  0     0  0
 35 19  2  0     0  0
 36 21  1  0     0  0
 37 31  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 28  1  0     0  0
  3  5  1  0     0  0
 18 21  2  0     0  0
 25  9  1  0     0  0
 31 22  2  0     0  0
M  END

><pIC50 value against TTDS00027>
8.15490195998574

><pIC50 value against TTDS00086>
6.21041928783557

$$$$

  CDK    9/16/09,9:48

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2806   -9.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044   -7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892   -7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6630   -7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   -7.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294   -7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820   -8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055   -8.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580   -9.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -7.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -7.7269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7993   -9.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5688   -9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5274   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7323   -8.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2598   -9.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2792   -8.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2107  -10.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9009  -11.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6377  -10.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6802   -9.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9893   -9.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3293  -11.1813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  1 14  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 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 15 18  1  0  0  0  0 
  6  7  2  0  0  0  0 
 15 19  1  0  0  0  0 
  7  2  1  0  0  0  0 
 18 20  2  0  0  0  0 
  4  8  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8  9  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 18  1  0  0  0  0 
 11  1  1  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
7.46852108295774

><pIC50 value against TTDS00086>
6.58569531187167

$$$$

          11280714552D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    9.2667   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -5.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9875   -3.9500    0.0000 C   0  0  2  0  0  0           0  0  0
   10.6917   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -4.1917    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -5.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5625   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2750   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -1.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9750   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -0.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1667   -4.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8375   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  4  8  1  1     0  0
  9 10  2  0     0  0
 10 20  1  0     0  0
 11 12  3  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14 36  1  0     0  0
 15 13  1  0     0  0
 16 10  1  0     0  0
 17  5  2  0     0  0
 18 23  1  0     0  0
 19  9  1  0     0  0
 20 26  1  0     0  0
 21  7  2  0     0  0
 22  8  1  0     0  0
 23 22  2  0     0  0
 24  7  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 33  1  0     0  0
 30  2  1  0     0  0
 31 15  1  0     0  0
 32  3  1  0     0  0
 33 16  2  0     0  0
 34 18  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 24  1  0     0  0
  3  5  1  0     0  0
 15 18  2  0     0  0
 25 20  1  0     0  0
 29 19  2  0     0  0
M  END

><pIC50 value against TTDS00027>
9.09691001300806

><pIC50 value against TTDS00086>
6.40011692792631

$$$$

  SciTegic07061118172D

 27 30  0  0  0  0            999 V2000
   13.6236    0.2375    0.0000 C   0  0
   13.6224   -0.5898    0.0000 C   0  0
   14.3372   -1.0027    0.0000 C   0  0
   15.0537   -0.5894    0.0000 C   0  0
   15.0508    0.2412    0.0000 C   0  0
   14.3354    0.6503    0.0000 C   0  0
   12.9076   -1.0018    0.0000 O   0  0
   15.7637    0.6564    0.0000 C   0  0
   15.7606    1.4814    0.0000 C   0  0
   16.4753    1.8917    0.0000 N   0  0
   16.4725    2.7159    0.0000 N   0  0
   15.7560    3.1266    0.0000 C   0  0
   15.7518    3.9516    0.0000 O   0  0
   15.0470    1.8841    0.0000 C   0  0
   15.0423    2.7038    0.0000 C   0  0
   14.3313    3.1078    0.0000 C   0  0
   13.6244    2.6933    0.0000 C   0  0
   13.6331    1.8705    0.0000 C   0  0
   14.3446    1.4702    0.0000 C   0  0
   17.1857    3.1308    0.0000 C   0  0
   17.9014    2.7205    0.0000 C   0  0  1  0  0  0
   17.9059    1.8972    0.0000 C   0  0
   18.6918    1.6462    0.0000 C   0  0
   19.1733    2.3162    0.0000 C   0  0
   18.6849    2.9810    0.0000 N   0  0
   18.9351    3.7672    0.0000 C   0  0
   12.1935   -0.5887    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 21 20  1  6
 21 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 12 15  1  0
 25 26  1  0
 14  9  1  0
  7 27  1  0
M  END

><pIC50 value against TTDS00027>
6.9

><pIC50 value against TTDS00086>
10

$$$$

  SciTegic01161211242D

 27 29  0  0  0  0            999 V2000
   14.4277    1.1959    0.0000 C   0  0
   14.4266    0.3685    0.0000 C   0  0
   15.1414   -0.0444    0.0000 N   0  0
   15.8578    0.3690    0.0000 C   0  0
   15.8550    1.1995    0.0000 N   0  0
   15.1396    1.6086    0.0000 C   0  0
   15.1371    2.4336    0.0000 N   0  0
   15.8504    2.8483    0.0000 C   0  0
   14.4214    2.8440    0.0000 C   0  0
   16.5730   -0.0424    0.0000 N   0  0
   17.2868    0.3712    0.0000 C   0  0  2  0  0  0
   18.0002   -0.0458    0.0000 C   0  0
   18.7119    0.3643    0.0000 C   0  0
   18.7149    1.1896    0.0000 C   0  0  1  0  0  0
   17.9999    1.6032    0.0000 C   0  0
   17.2820    1.1914    0.0000 C   0  0
   19.4303    1.6005    0.0000 N   0  0
   20.1438    1.1865    0.0000 C   0  0
   20.8592    1.5974    0.0000 C   0  0
   20.1420    0.3615    0.0000 O   0  0
   21.5696    1.1809    0.0000 C   0  0
   22.2845    1.5912    0.0000 C   0  0
   22.2868    2.4170    0.0000 C   0  0
   21.5682    2.8310    0.0000 C   0  0
   20.8562    2.4184    0.0000 C   0  0
   13.7118   -0.0434    0.0000 C   0  0
   23.0016    2.8289    0.0000 Cl  0  0
  6  7  1  0
  3  4  2  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  8  1  0
 14 17  1  1
 17 18  1  0
  7  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
  4 10  1  0
 19 21  2  0
  2  3  1  0
 21 22  1  0
 11 10  1  1
 22 23  2  0
 11 12  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 19  1  0
  6  1  1  0
  2 26  1  0
  1  2  2  0
 23 27  1  0
M  END

><pIC50 value against TTDS00027>
5.52287874528034

><pIC50 value against TTDS00086>
6.09691001300806

$$$$

          11280715212D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   12.7667   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2917   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7375   -5.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6625   -5.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6625   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7750   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -6.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8125   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2542   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8500   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3292   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -7.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5792   -4.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   16.4125   -4.9292    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8875   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8500   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3667   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4 35  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 25  1  0     0  0
 18 22  2  0     0  0
 19 30  2  0     0  0
 20 21  1  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 11  2  0     0  0
 25 13  2  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 20  1  0     0  0
 32 20  2  0     0  0
 33  3  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
  3 15  1  0     0  0
 19 29  1  0     0  0
 17 23  2  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDS00027>
5.93181413825384

><pIC50 value against TTDS00086>
5.77989191195995

$$$$

  SciTegic12111209592D

 21 23  0  0  0  0            999 V2000
    5.5292   -5.1375    0.0000 C   0  0
    4.8792   -5.4375    0.0000 C   0  0
    6.1667   -5.4500    0.0000 C   0  0
    5.5292   -4.4292    0.0000 C   0  0
    4.7125   -6.1250    0.0000 C   0  0
    6.3042   -6.1417    0.0000 C   0  0
    5.1417   -6.6875    0.0000 C   0  0
    5.8542   -6.6917    0.0000 C   0  0
    6.7875   -3.0292    0.0000 N   0  0
    6.1500   -4.0875    0.0000 C   0  0
    6.6792   -4.9750    0.0000 C   0  0
    4.3625   -4.9417    0.0000 C   0  0
    6.1667   -3.3750    0.0000 C   0  0
    6.9917   -6.3667    0.0000 C   0  0
    4.0250   -6.3292    0.0000 C   0  0
    6.8000   -2.3167    0.0000 C   0  0
    7.3917   -3.3875    0.0000 C   0  0
    7.3625   -5.2000    0.0000 C   0  0
    3.6792   -5.1500    0.0000 C   0  0
    3.5125   -5.8417    0.0000 C   0  0
    7.5042   -5.8917    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  2  2  0
  6  3  1  0
  7  5  1  0
  8  6  1  0
  9 13  1  0
 10  4  1  0
 11  3  2  0
 12  2  1  0
 13 10  1  0
 14  6  2  0
 15  5  1  0
 16  9  1  0
 17  9  1  0
 18 11  1  0
 19 12  2  0
 20 19  1  0
 21 18  2  0
  8  7  1  0
 21 14  1  0
 20 15  2  0
M  END

><pIC50 value against TTDS00027>
7.2839966563652

><pIC50 value against TTDS00086>
9.25570701687732

$$$$

  Mrv0541 04051115152D          

 25 28  0  0  0  0            999 V2000
    1.9765    0.6440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -1.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -2.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 20  8  1  0  0  0  0
  9  8  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 19 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  1  0  0  0  0
 25 20  2  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00027>
5.13200248965505

><pIC50 value against TTDS00086>
5.46648213798303

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
   -6.8277  -22.2583    0.0000 C   0  0
   -6.8266  -23.0857    0.0000 C   0  0
   -6.1164  -23.4985    0.0000 C   0  0
   -5.3922  -23.0852    0.0000 C   0  0
   -5.3950  -22.2547    0.0000 C   0  0
   -6.1146  -21.8455    0.0000 C   0  0
   -4.6821  -21.8395    0.0000 C   0  0
   -4.6852  -21.0145    0.0000 C   0  0
   -3.9705  -20.6041    0.0000 N   0  0
   -3.9733  -19.7799    0.0000 N   0  0
   -4.6899  -19.3693    0.0000 C   0  0
   -4.6941  -18.5443    0.0000 O   0  0
   -5.3988  -20.6117    0.0000 C   0  0
   -5.4035  -19.7921    0.0000 C   0  0
   -6.1188  -19.3880    0.0000 C   0  0
   -6.8286  -19.8025    0.0000 C   0  0
   -6.8206  -20.6253    0.0000 C   0  0
   -6.1071  -21.0256    0.0000 C   0  0
   -3.2602  -19.3650    0.0000 C   0  0
   -2.5444  -19.7753    0.0000 C   0  0  2  0  0  0
   -2.5400  -20.5987    0.0000 C   0  0
   -1.7541  -20.8496    0.0000 C   0  0
   -1.2725  -20.1796    0.0000 C   0  0
   -1.7609  -19.5148    0.0000 N   0  0
   -1.5108  -18.7286    0.0000 C   0  0
   -7.5451  -23.4976    0.0000 Cl  0  0
 11 12  2  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  1
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13  8  1  0
 24 25  1  0
  5  6  2  0
  2 26  1  0
M  END

><pIC50 value against TTDS00027>
7.7

><pIC50 value against TTDS00086>
9.5

$$$$

  SciTegic01161211252D

 22 25  0  0  0  0            999 V2000
    4.5125   -4.3958    0.0000 C   0  0  1  0  0  0
    3.8125   -4.7042    0.0000 C   0  0
    5.1375   -4.6833    0.0000 C   0  0
    4.4000   -3.7708    0.0000 C   0  0  1  0  0  0
    5.0208   -4.0458    0.0000 C   0  0
    3.7250   -4.0708    0.0000 C   0  0
    4.6333   -3.5333    0.0000 C   0  0
    4.4250   -3.0208    0.0000 C   0  0
    4.5083   -5.0917    0.0000 C   0  0
    5.7125   -6.5292    0.0000 N   0  0
    5.8208   -4.9333    0.0000 C   0  0
    3.2625   -5.1708    0.0000 C   0  0
    5.5333   -3.5458    0.0000 C   0  0
    3.0625   -3.7667    0.0000 C   0  0
    5.1000   -6.1708    0.0000 C   0  0
    6.3250   -6.1708    0.0000 C   0  0
    5.1125   -5.4667    0.0000 C   0  0
    2.5000   -4.2083    0.0000 C   0  0
    6.2083   -3.7792    0.0000 C   0  0
    6.3500   -4.4708    0.0000 C   0  0
    2.6000   -4.9083    0.0000 C   0  0
    3.8125   -3.3792    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  8  1  0
  5  3  2  0
  6  2  2  0
  7  1  1  0
  8  7  1  0
  1  9  1  1
 10 15  1  0
 11  3  1  0
 12  2  1  0
 13  5  1  0
 14  6  1  0
 15 17  1  0
 16 10  1  0
 17  9  1  0
 18 21  1  0
 19 20  1  0
 20 11  2  0
 21 12  2  0
  4 22  1  6
  5  4  1  0
  6  4  1  0
 13 19  2  0
 14 18  2  0
M  END

><pIC50 value against TTDS00027>
6.70996538863748

><pIC50 value against TTDS00086>
8.99097425791309

$$$$

          11280714552D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    9.2042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -4.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    9.9167   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5792   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -4.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3417   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.5000   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.3542   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
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    9.9167   -0.7000    0.0000 F   0  0  0  0  0  0           0  0  0
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    7.0667   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
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 11  3  1  0     0  0
 12  7  2  0     0  0
 13 35  1  0     0  0
 14 12  1  0     0  0
 15  8  1  0     0  0
 16 22  1  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19  5  2  0     0  0
 20 26  1  0     0  0
 21 27  1  0     0  0
 22 18  2  0     0  0
 23  5  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 14  1  0     0  0
 29 33  1  0     0  0
 30  2  1  0     0  0
 31 16  1  0     0  0
 32 24  1  0     0  0
 33 25  2  0     0  0
 34 29  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 23  1  0     0  0
  4  6  1  0     0  0
 14 16  2  0     0  0
 20  8  1  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDS00027>
8.74472749489669

><pIC50 value against TTDS00086>
7.20065945054642

$$$$

  SciTegic12111210002D

 20 22  0  0  0  0            999 V2000
    6.7375   -5.7542    0.0000 N   0  0
    6.7542   -4.3292    0.0000 S   0  0
    7.3542   -5.4042    0.0000 C   0  0
    6.1292   -5.3917    0.0000 C   0  0
    6.7250   -6.4667    0.0000 C   0  0
    7.3667   -4.6917    0.0000 C   0  0
    6.1417   -4.6875    0.0000 C   0  0
    6.1125   -6.8042    0.0000 C   0  0
    6.1042   -7.5167    0.0000 N   0  0
    5.5167   -5.7375    0.0000 C   0  0
    7.9667   -5.7667    0.0000 C   0  0
    5.5250   -4.3208    0.0000 C   0  0
    7.9750   -4.3417    0.0000 C   0  0
    5.4917   -7.8625    0.0000 C   0  0
    6.7167   -7.8792    0.0000 C   0  0
    5.5125   -6.4500    0.0000 C   0  0
    8.5875   -5.4167    0.0000 C   0  0
    4.9042   -5.3750    0.0000 C   0  0
    8.5917   -4.7000    0.0000 C   0  0
    4.9042   -4.6750    0.0000 C   0  0
  2  7  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  3  2  0
  7  4  1  0
  8  5  1  0
  9  8  1  0
 10  4  2  0
 11  3  1  0
 12  7  2  0
 13  6  1  0
 14  9  1  0
 15  9  1  0
 16  8  1  0
 17 11  2  0
 18 10  1  0
 19 17  1  0
 20 18  2  0
  2  6  1  0
 20 12  1  0
 19 13  2  0
M  END

><pIC50 value against TTDS00027>
7.04575749056067

><pIC50 value against TTDS00086>
9.47625353318844

$$$$

          11280715322D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    2.1500   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5917   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542   -0.6292    0.0000 N   0  3  0  0  0  0           0  0  0
    9.3375   -5.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4292   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -4.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.2125    0.0000 O   0  5  0  0  0  0           0  0  0
    2.1292   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -6.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7000   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0417   -6.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7500   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -3.9292    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  6  1  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  8 15  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 23  2  0     0  0
 13 34  1  0     0  0
 14  3  1  0     0  0
 15 28  1  0     0  0
 16 27  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20 10  2  0     0  0
 21  9  2  0     0  0
 22 11  2  0     0  0
 23 26  1  0     0  0
 24 25  2  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 10  1  0     0  0
 30  9  1  0     0  0
 31 11  1  0     0  0
 32  4  1  0     0  0
 33  5  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 29  1  0     0  0
 37 19  2  0     0  0
 38 19  1  0     0  0
 39 30  1  0     0  0
 40 31  1  0     0  0
 41 38  2  0     0  0
 42 37  1  0     0  0
 43 41  1  0     0  0
  4  2  2  0     0  0
 24 12  1  0     0  0
 16  8  1  0     0  0
 42 43  2  0     0  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDS00027>
8.61618463401957

><pIC50 value against TTDS00086>
6.30891850787703

$$$$

  SciTegic12111210002D

 25 28  0  0  0  0            999 V2000
    4.1792   -6.8750    0.0000 N   0  0
    4.8042   -7.2292    0.0000 C   0  0
    4.1792   -8.2875    0.0000 S   0  0
    3.5625   -7.2292    0.0000 C   0  0
    4.8042   -7.9375    0.0000 C   0  0
    3.5625   -7.9375    0.0000 C   0  0
    5.4167   -6.8750    0.0000 C   0  0
    6.0042   -5.8292    0.0000 N   0  0
    7.2167   -5.1125    0.0000 N   0  0
    5.4167   -8.2875    0.0000 C   0  0
    4.1792   -6.1667    0.0000 C   0  0
    6.0417   -7.2292    0.0000 C   0  0
    7.2167   -5.8292    0.0000 C   0  0
    6.6000   -4.7625    0.0000 C   0  0
    6.6000   -6.1917    0.0000 C   0  0
    6.0042   -5.1125    0.0000 C   0  0
    4.8042   -5.8167    0.0000 C   0  0
    6.0417   -7.9375    0.0000 C   0  0
    5.4125   -6.1667    0.0000 C   0  0
    6.6500   -6.8875    0.0000 Cl  0  0
    2.9375   -6.8750    0.0000 C   0  0
    2.9375   -8.2875    0.0000 C   0  0
    7.8292   -4.7667    0.0000 C   0  0
    2.3167   -7.2292    0.0000 C   0  0
    2.3167   -7.9375    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  1  1  0
  5  2  1  0
  6  4  1  0
  7  2  2  0
  8 19  1  0
  9 14  1  0
 10  5  2  0
 11  1  1  0
 12  7  1  0
 13 15  1  0
 14 16  1  0
 15  8  1  0
 16  8  1  0
 17 11  1  0
 18 12  2  0
 19 17  1  0
 20 12  1  0
 21  4  2  0
 22  6  2  0
 23  9  1  0
 24 21  1  0
 25 24  2  0
  3  5  1  0
 25 22  1  0
 18 10  1  0
  9 13  1  0
M  END

><pIC50 value against TTDS00027>
7.79588001734407

><pIC50 value against TTDS00086>
8.55377359822184

$$$$

  CDK    9/16/09,10:1

 23 26  0  0  0  0  0  0  0  0999 V2000
   18.0773  -27.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0762  -28.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7890  -28.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7872  -27.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4998  -28.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5006  -27.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1510  -27.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1524  -28.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9617  -27.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3213  -27.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9651  -28.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5687  -29.2727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.2982  -28.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1451  -28.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0414  -29.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4729  -26.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2835  -26.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7939  -26.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4952  -25.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6807  -25.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1650  -25.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0088  -24.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1076  -30.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  5  2  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 
 14 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8 11  1  0  0  0  0 
  9 10  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 22  1  0  0  0  0 
  4  1  1  0  0  0  0 
 15 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
7.92081875395237

><pIC50 value against TTDS00086>
8.22184874961636

$$$$

  CDK    9/16/09,9:48

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.8691   -4.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220   -4.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -3.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -4.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   -2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980   -3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445   -3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -3.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205   -4.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -3.1894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9322   -5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6427   -6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490   -4.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6380   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0692   -6.0077    0.0000 Cl  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 
 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  9  1  0  0  0  0 
 11 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 
 18  5  1  0  0  0  0 
 15 19  2  0  0  0  0 
 14 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
  4  7  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  8  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
  7  8  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
7.40560744962457

><pIC50 value against TTDS00086>
5.0565054840939

$$$$

          11280715092D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    0.2167   -2.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0292   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0833   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2417   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.1792    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
    0.4792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -0.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0583   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18 12  1  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 15 22  2  0     0  0
 16 21  2  0     0  0
M  END

><pIC50 value against TTDS00027>
6.270000000000001

><pIC50 value against TTDS00086>
8.17

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
   19.8652    0.3834    0.0000 C   0  0
   19.8641   -0.4440    0.0000 C   0  0
   20.5789   -0.8569    0.0000 C   0  0
   21.2953   -0.4435    0.0000 C   0  0
   21.2925    0.3870    0.0000 C   0  0
   20.5771    0.7961    0.0000 C   0  0
   19.1493   -0.8559    0.0000 O   0  0
   22.0054    0.8022    0.0000 C   0  0
   22.0023    1.6272    0.0000 C   0  0
   22.7170    2.0376    0.0000 N   0  0
   22.7142    2.8618    0.0000 N   0  0
   21.9976    3.2724    0.0000 C   0  0
   21.9934    4.1026    0.0000 O   0  0
   21.2886    2.0299    0.0000 C   0  0
   21.2840    2.8496    0.0000 C   0  0
   20.5730    3.2536    0.0000 C   0  0
   19.8661    2.8391    0.0000 C   0  0
   19.8747    2.0164    0.0000 C   0  0
   20.5863    1.6160    0.0000 C   0  0
   23.4273    3.2766    0.0000 C   0  0
   24.1431    2.8663    0.0000 C   0  0  1  0  0  0
   24.1475    2.0430    0.0000 C   0  0
   24.9334    1.7921    0.0000 C   0  0
   25.4150    2.4620    0.0000 C   0  0
   24.9266    3.1269    0.0000 N   0  0
   25.1767    3.9130    0.0000 C   0  0
 14  9  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 21 20  1  6
 21 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 12 15  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00027>
6.6

><pIC50 value against TTDS00086>
9.8

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    2.5750   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3875   -1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2792   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5250    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000   -2.0667    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
    4.7042   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -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  1  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 12  2  0     0  0
 19 14  2  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  8 10  1  0     0  0
  7  9  1  0     0  0
 15 20  2  0     0  0
 16 21  2  0     0  0
M  END

><pIC50 value against TTDS00027>
6.72

><pIC50 value against TTDS00086>
7.970000000000002

$$$$

  CDK    6/4/10,11:41

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.1292   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667   -7.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9792   -8.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2667   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8417   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2583   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5458   -8.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5458   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8333   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208   -6.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6958   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6917   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5667   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3958   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4083   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333   -7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -7.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792   -7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -7.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6 18  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  1  1  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12  6  2  0  0  0  0 
 13  5  1  0  0  0  0 
 14  5  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17  1  1  0  0  0  0 
 18 25  1  0  0  0  0 
 19  2  1  0  0  0  0 
 20 18  1  0  0  0  0 
 21 19  1  0  0  0  0 
 22  3  1  0  0  0  0 
 23  3  1  0  0  0  0 
 24  3  1  0  0  0  0 
 25 21  1  0  0  0  0 
 26  8  1  0  0  0  0 
 27  8  2  0  0  0  0 
 28  7  2  0  0  0  0 
 29  7  1  0  0  0  0 
 30 26  2  0  0  0  0 
 31 29  2  0  0  0  0 
 32 28  1  0  0  0  0 
 33 27  1  0  0  0  0 
 34 31  1  0  0  0  0 
 35 33  2  0  0  0  0 
 16  2  1  0  0  0  0 
 30 35  1  0  0  0  0 
 32 34  2  0  0  0  0 
  9  4  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
5.63078414258986

><pIC50 value against TTDS00086>
8.58720357128346

$$$$

          11280714552D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    9.2042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -5.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9250   -4.0167    0.0000 C   0  0  2  0  0  0           0  0  0
   10.6292   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9792   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -4.2542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3417   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9250   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -1.5375    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9125   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -0.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    1.3542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -4.2250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7750   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  4  8  1  1     0  0
  9 21  1  0     0  0
 10 11  3  0     0  0
 11  9  1  0     0  0
 12  8  2  0     0  0
 13 36  1  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16  5  2  0     0  0
 17 22  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20 26  1  0     0  0
 21 27  1  0     0  0
 22 19  2  0     0  0
 23  7  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28  2  1  0     0  0
 29 14  1  0     0  0
 30  3  1  0     0  0
 31 33  1  0     0  0
 32 17  1  0     0  0
 33 25  2  0     0  0
 34 24  1  0     0  0
 35 31  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 23  1  0     0  0
  3  5  1  0     0  0
 14 17  2  0     0  0
 20  9  1  0     0  0
 31 34  2  0     0  0
M  END

><pIC50 value against TTDS00027>
8.72124639904717

><pIC50 value against TTDS00086>
6.44977164694491

$$$$

  SciTegic07061118172D

 25 27  0  0  0  0            999 V2000
    0.6861    0.2917    0.0000 C   0  0
    0.6849   -0.5357    0.0000 C   0  0
    1.3997   -0.9485    0.0000 C   0  0
    2.1162   -0.5352    0.0000 C   0  0
    2.1133    0.2953    0.0000 C   0  0
    1.3979    0.7045    0.0000 C   0  0
   -0.0299   -0.9476    0.0000 Cl  0  0
    2.8262    0.7105    0.0000 C   0  0
    2.8231    1.5355    0.0000 C   0  0
    3.5378    1.9459    0.0000 N   0  0
    3.5350    2.7701    0.0000 N   0  0
    2.8185    3.1807    0.0000 C   0  0
    2.8143    4.0109    0.0000 O   0  0
    2.1095    1.9383    0.0000 C   0  0
    2.1048    2.7579    0.0000 C   0  0
    1.3938    3.1620    0.0000 C   0  0
    0.6869    2.7475    0.0000 C   0  0
    0.6956    1.9247    0.0000 C   0  0
    1.4071    1.5244    0.0000 C   0  0
    4.2482    3.1850    0.0000 C   0  0
    4.9640    2.7748    0.0000 C   0  0
    5.6771    3.1897    0.0000 C   0  0
    6.3929    2.7795    0.0000 N   0  0
    7.1060    3.1943    0.0000 C   0  0
    6.3956    1.9545    0.0000 C   0  0
 12 15  1  0
 14  9  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDS00027>
6.5

><pIC50 value against TTDS00086>
8

$$$$

  SciTegic01161211212D

 28 31  0  0  0  0            999 V2000
    9.7236  -15.2250    0.0000 C   0  0
    9.7224  -16.0523    0.0000 C   0  0
   10.4372  -16.4652    0.0000 C   0  0
   10.4354  -14.8122    0.0000 C   0  0
   11.1508  -15.2213    0.0000 C   0  0
   11.1556  -16.0478    0.0000 C   0  0
   11.9431  -16.2986    0.0000 N   0  0
   12.4251  -15.6271    0.0000 C   0  0
   11.9347  -14.9617    0.0000 N   0  0
   13.2500  -15.6222    0.0000 O   0  0
   13.1616  -14.2327    0.0000 C   0  0
   13.5630  -13.5160    0.0000 C   0  0
   13.1430  -12.8056    0.0000 N   0  0
   12.3171  -12.8164    0.0000 C   0  0
   11.9112  -13.5376    0.0000 C   0  0
   13.5471  -12.0863    0.0000 C   0  0
   14.3720  -12.0767    0.0000 C   0  0
   14.7761  -11.3574    0.0000 C   0  0
   15.6011  -11.3478    0.0000 C   0  0
   16.0052  -10.6285    0.0000 O   0  0
   16.0219  -12.0574    0.0000 C   0  0
   15.6155  -12.7729    0.0000 C   0  0
   16.0356  -13.4820    0.0000 C   0  0
   16.8614  -13.4728    0.0000 C   0  0
   17.2653  -12.7485    0.0000 C   0  0
   16.8429  -12.0424    0.0000 C   0  0
   17.2832  -14.1818    0.0000 F   0  0
   12.3360  -14.2410    0.0000 C   0  0
  1  2  2  0
  5  4  2  0
 28 15  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6  7  1  0
 13 16  1  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  9  5  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  8 10  2  0
 19 21  1  0
  5  6  1  0
 21 22  2  0
  9 28  1  0
 22 23  1  0
 28 11  1  0
 23 24  2  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
 26 21  1  0
  3  6  2  0
 24 27  1  0
M  END

><pIC50 value against TTDS00027>
7.38721614328026

><pIC50 value against TTDS00086>
6.27984069659404

$$$$

          11280715102D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    4.6667  -14.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792  -14.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1792  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292  -15.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667  -13.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917  -16.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917  -16.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000  -13.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7000  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625  -16.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875  -15.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042  -15.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042  -16.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167  -16.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375  -12.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417  -15.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250  -12.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0125  -16.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917  -15.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2292  -15.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5625  -11.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -12.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 11  2  0     0  0
 17 12  2  0     0  0
 18 15  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 18  1  0     0  0
  8  9  1  0     0  0
 10  7  1  0     0  0
 13 19  2  0     0  0
 20 14  2  0     0  0
M  END

><pIC50 value against TTDS00027>
6.79

><pIC50 value against TTDS00086>
7.770000000000001

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    1.8917   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -6.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2125   -5.7375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1792   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -5.3625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -5.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8917   -4.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0875   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -6.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9 11  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15 23  1  0     0  0
  5 16  1  1     0  0
 17 19  1  0     0  0
 18 17  2  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 31  2  0     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 20  1  0     0  0
 30 20  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 17  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
  4 36  1  1     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
 10 14  1  0     0  0
 24 15  1  0     0  0
 32 25  1  0     0  0
M  END

><pIC50 value against TTDS00027>
6.90308998699194

><pIC50 value against TTDS00086>
7.13076828026902

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
    6.2014  -22.6837    0.0000 C   0  0
    6.2002  -23.5121    0.0000 C   0  0
    6.9159  -23.9253    0.0000 C   0  0
    7.6331  -23.5116    0.0000 C   0  0
    7.6302  -22.6801    0.0000 C   0  0
    6.9141  -22.2705    0.0000 C   0  0
    8.3440  -22.2645    0.0000 C   0  0
    8.3408  -21.4386    0.0000 C   0  0
    9.0563  -21.0277    0.0000 N   0  0
    9.0536  -20.2026    0.0000 N   0  0
    8.3362  -19.7915    0.0000 C   0  0
    8.3319  -18.9656    0.0000 O   0  0
    7.6264  -21.0353    0.0000 C   0  0
    7.6218  -20.2148    0.0000 C   0  0
    6.9099  -19.8102    0.0000 C   0  0
    6.2023  -20.2252    0.0000 C   0  0
    6.2109  -21.0489    0.0000 C   0  0
    6.9233  -21.4497    0.0000 C   0  0
    9.7675  -19.7872    0.0000 C   0  0
    5.4846  -23.9244    0.0000 Cl  0  0
   10.4803  -20.2009    0.0000 C   0  0
   11.1921  -19.7891    0.0000 C   0  0
   11.1936  -18.9628    0.0000 N   0  0
   10.4771  -18.5500    0.0000 C   0  0
    9.7590  -18.9635    0.0000 C   0  0
   11.9091  -18.5502    0.0000 C   0  0
 11 12  2  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
  2 20  1  0
 19 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 13  8  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  6  2  0
 23 26  1  0
M  END

><pIC50 value against TTDS00027>
8.2

><pIC50 value against TTDS00086>
9

$$$$

          11280715102D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    5.0542  -14.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8750  -14.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167  -15.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -16.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -13.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0875  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792  -16.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542  -16.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -15.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917  -16.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250  -12.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125  -12.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4042  -16.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792  -15.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2000  -15.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042  -16.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542  -12.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500  -11.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292  -15.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
  7  8  1  0     0  0
 10  9  1  0     0  0
 12 16  2  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDS00027>
7.35

><pIC50 value against TTDS00086>
8.59

$$$$

          11280715212D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    7.7292   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8875   -4.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -4.7417    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3667   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5792   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1667   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -7.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5000   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
   10.8417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  3  0     0  0
  3 18  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6 37  1  0     0  0
  7  6  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 31  1  0     0  0
 20  1  1  0     0  0
 21 25  1  0     0  0
 22 24  1  0     0  0
 23 12  1  0     0  0
 24 11  2  0     0  0
 25 13  2  0     0  0
 26 10  1  0     0  0
 27 38  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34  3  1  0     0  0
 35 20  1  0     0  0
 36 34  1  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
  3 17  1  0     0  0
 19 30  2  0     0  0
 21 23  2  0     0  0
 22 26  2  0     0  0
M  END

><pIC50 value against TTDS00027>
6.37986394502624

><pIC50 value against TTDS00086>
6.3429441471429

$$$$

          11280714552D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
   10.3250   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -2.5417    0.0000 C   0  0  1  0  0  0           0  0  0
   11.0375   -4.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6125   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7625   -0.4750    0.0000 C   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
   11.0417   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4667   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4750   -0.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4750   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417    0.7583    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2292   -2.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  3  7  1  1     0  0
  8  9  2  0     0  0
  9 19  1  0     0  0
 10 11  3  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14 35  1  0     0  0
 15 13  1  0     0  0
 16  9  1  0     0  0
 17 23  1  0     0  0
 18  8  1  0     0  0
 19 26  1  0     0  0
 20  6  2  0     0  0
 21  7  1  0     0  0
 22  5  2  0     0  0
 23 21  2  0     0  0
 24  5  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 31  1  0     0  0
 30 15  1  0     0  0
 31 16  2  0     0  0
 32  2  1  0     0  0
 33 17  1  0     0  0
 34 29  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 24  1  0     0  0
  4  6  1  0     0  0
 15 17  2  0     0  0
 25 19  1  0     0  0
 29 18  2  0     0  0
M  END

><pIC50 value against TTDS00027>
9.69897000433602

><pIC50 value against TTDS00086>
7.23657200643706

$$$$

  SciTegic07061118172D

 45 50  0  0  0  0            999 V2000
   14.0348    0.8177    0.0000 C   0  0
   14.4660    0.1122    0.0000 C   0  0
   15.2907    0.1360    0.0000 C   0  0
   15.6833    0.8637    0.0000 C   0  0
   15.2451    1.5687    0.0000 C   0  0
   14.4219    1.5414    0.0000 C   0  0
   16.5088    0.8890    0.0000 O   0  0
   16.8996    1.6164    0.0000 C   0  0
   17.7250    1.6418    0.0000 C   0  0
   18.1158    2.3693    0.0000 C   0  0
   18.9412    2.3946    0.0000 N   0  0
   19.3413    1.6397    0.0000 C   0  0
   20.1372    1.5029    0.0000 C   0  0
   19.2860    3.1500    0.0000 C   0  0
   20.0880    3.3390    0.0000 C   0  0
   20.7639    2.8075    0.0000 C   0  0
   20.7673    2.0158    0.0000 C   0  0
   10.1556   -3.0021    0.0000 C   0  0
   10.8779   -2.5967    0.0000 C   0  0
   10.8869   -1.7704    0.0000 C   0  0
   10.1744   -1.3486    0.0000 C   0  0
    9.4514   -1.7589    0.0000 C   0  0
    9.4459   -2.5838    0.0000 C   0  0
    8.7393   -1.3450    0.0000 C   0  0
    8.7362   -0.5191    0.0000 C   0  0
    9.4516   -0.1084    0.0000 N   0  0
    9.4488    0.7166    0.0000 N   0  0
    8.7315    1.1277    0.0000 C   0  0
    8.7273    1.9536    0.0000 O   0  0
    8.0218   -0.1160    0.0000 C   0  0
    8.0171    0.7045    0.0000 C   0  0
    7.3054    1.1089    0.0000 C   0  0
    6.5978    0.6940    0.0000 C   0  0
    6.6064   -0.1296    0.0000 C   0  0
    7.3187   -0.5303    0.0000 C   0  0
   10.1625    1.1319    0.0000 C   0  0
   11.5882   -3.0179    0.0000 Cl  0  0
   10.8408    0.6125    0.0000 C   0  0
   11.6207    0.8221    0.0000 C   0  0
   10.1573    1.9605    0.0000 C   0  0
   10.8062    2.4684    0.0000 C   0  0
   11.6426    2.2693    0.0000 C   0  0
   11.9777    1.5520    0.0000 N   0  0
   12.8035    1.5446    0.0000 C   0  0
   13.2100    0.8257    0.0000 C   0  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
  1  2  2  0
 25 26  2  0
  4  7  1  0
 26 27  1  0
  3  4  2  0
 27 28  1  0
 28 31  1  0
 30 25  1  0
  7  8  1  0
 28 29  2  0
 11 12  1  0
 12 13  1  0
 30 31  2  0
 11 14  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 16 17  1  0
 33 34  1  0
 17 13  1  0
 34 35  2  0
 35 30  1  0
 14 15  1  0
 27 36  1  0
 19 37  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 40 41  1  0
  2  3  1  0
 43 44  1  0
 21 22  1  0
 44 45  1  0
 45  1  1  0
M  END

><pIC50 value against TTDS00027>
7.5

><pIC50 value against TTDS00086>
7.8

$$$$

  SciTegic07061118172D

 46 51  0  0  0  0            999 V2000
    2.4948   -5.5597    0.0000 C   0  0
    2.0720   -6.2702    0.0000 C   0  0
    2.4778   -6.9885    0.0000 C   0  0
    3.3044   -6.9964    0.0000 C   0  0
    3.7236   -6.2799    0.0000 C   0  0
    3.3154   -5.5645    0.0000 C   0  0
    3.7119   -7.7147    0.0000 O   0  0
    4.5377   -7.7210    0.0000 C   0  0
    4.9451   -8.4393    0.0000 C   0  0
    5.7709   -8.4455    0.0000 C   0  0
    6.1783   -9.1638    0.0000 N   0  0
    5.6973   -9.8698    0.0000 C   0  0
    5.9475  -10.6376    0.0000 C   0  0
    7.0073   -9.1165    0.0000 C   0  0
    7.5486   -9.7377    0.0000 C   0  0
    7.3937  -10.5834    0.0000 C   0  0
    6.6951  -10.9557    0.0000 C   0  0
   -1.7898   -8.6616    0.0000 C   0  0
   -1.0676   -8.2562    0.0000 C   0  0
   -1.0585   -7.4300    0.0000 C   0  0
   -1.7709   -7.0081    0.0000 C   0  0
   -2.4939   -7.4185    0.0000 C   0  0
   -2.4994   -8.2434    0.0000 C   0  0
   -3.2060   -7.0046    0.0000 C   0  0
   -3.2092   -6.1788    0.0000 C   0  0
   -2.4938   -5.7680    0.0000 N   0  0
   -2.4965   -4.9430    0.0000 N   0  0
   -3.2138   -4.5320    0.0000 C   0  0
   -3.2180   -3.7062    0.0000 O   0  0
   -3.9235   -5.7757    0.0000 C   0  0
   -3.9281   -4.9552    0.0000 C   0  0
   -4.6399   -4.5508    0.0000 C   0  0
   -5.3474   -4.9657    0.0000 C   0  0
   -5.3388   -5.7892    0.0000 C   0  0
   -4.6265   -6.1900    0.0000 C   0  0
   -1.7829   -4.5279    0.0000 C   0  0
   -0.3572   -8.6775    0.0000 Cl  0  0
   -1.1046   -5.0472    0.0000 C   0  0
   -0.3247   -4.8376    0.0000 C   0  0
   -1.7880   -3.6992    0.0000 C   0  0
   -1.1392   -3.1914    0.0000 C   0  0
   -0.3028   -3.3905    0.0000 C   0  0
    0.0322   -4.1078    0.0000 N   0  0
    0.8579   -4.1151    0.0000 C   0  0
    1.2644   -4.8340    0.0000 C   0  0
    2.0902   -4.8414    0.0000 C   0  0
 22 23  2  0
 23 18  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
  1  2  2  0
 25 26  2  0
  4  7  1  0
 26 27  1  0
  3  4  2  0
 27 28  1  0
 28 31  1  0
 30 25  1  0
  7  8  1  0
 28 29  2  0
 11 12  1  0
 12 13  1  0
 30 31  2  0
 11 14  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 16 17  1  0
 33 34  1  0
 17 13  1  0
 34 35  2  0
 35 30  1  0
 14 15  1  0
 27 36  1  0
 19 37  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 40 41  1  0
  2  3  1  0
 43 44  1  0
 21 22  1  0
 44 45  1  0
 10 11  1  0
 45 46  1  0
 46  1  1  0
M  END

><pIC50 value against TTDS00027>
7.1

><pIC50 value against TTDS00086>
7.8

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
   -1.0139  -22.1958    0.0000 C   0  0
   -1.0151  -23.0232    0.0000 C   0  0
   -0.3003  -23.4360    0.0000 C   0  0
    0.4162  -23.0227    0.0000 C   0  0
    0.4133  -22.1922    0.0000 C   0  0
   -0.3021  -21.7830    0.0000 C   0  0
    1.1262  -21.7770    0.0000 C   0  0
    1.1231  -20.9520    0.0000 C   0  0
    1.8378  -20.5416    0.0000 N   0  0
    1.8350  -19.7174    0.0000 N   0  0
    1.1185  -19.3068    0.0000 C   0  0
    1.1143  -18.4818    0.0000 O   0  0
    0.4095  -20.5492    0.0000 C   0  0
    0.4048  -19.7296    0.0000 C   0  0
   -0.3062  -19.3255    0.0000 C   0  0
   -1.0131  -19.7400    0.0000 C   0  0
   -1.0044  -20.5628    0.0000 C   0  0
   -0.2929  -20.9631    0.0000 C   0  0
    2.5482  -19.3025    0.0000 C   0  0
    3.2639  -19.7128    0.0000 C   0  0
    3.2684  -20.5362    0.0000 C   0  0
    4.0543  -20.7871    0.0000 C   0  0
    4.5358  -20.1171    0.0000 N   0  0
    4.0474  -19.4523    0.0000 C   0  0
   -1.7299  -23.4351    0.0000 Cl  0  0
    5.3608  -20.1129    0.0000 C   0  0
 11 12  2  0
  6  1  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
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 10 19  1  0
  4  5  1  0
 20 19  1  0
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
 11 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 13  8  1  0
  2 25  1  0
  5  6  2  0
 23 26  1  0
M  END

><pIC50 value against TTDS00027>
7.1

><pIC50 value against TTDS00086>
8.2

$$$$

  CDK    12/20/10,15:21

 20 23  0  0  0  0  0  0  0  0999 V2000
   -4.4540   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    2.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  4  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  5  2  0  0  0  0 
 10 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 10  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8 12  1  0  0  0  0 
 15 20  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 
 19 20  1  0  0  0  0 
  9 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
8.5

><pIC50 value against TTDS00086>
9.2

$$$$

  SciTegic07091215302D

 26 29  0  0  1  0            999 V2000
   -6.8687    2.3382    0.0000 C   0  0
   -6.1542    2.7507    0.0000 C   0  0  2  0  0  0
   -6.1542    3.5757    0.0000 N   0  0
   -6.8687    3.9882    0.0000 C   0  0
   -7.5831    3.5757    0.0000 C   0  0  2  0  0  0
   -7.5831    2.7507    0.0000 C   0  0
   -5.4397    2.3382    0.0000 C   0  0
   -5.4397    1.5132    0.0000 C   0  0
   -6.1541    1.1007    0.0000 C   0  0
   -6.8686    1.5132    0.0000 C   0  0
   -7.5831    1.1007    0.0000 C   0  0
   -7.5831    0.2757    0.0000 C   0  0
   -6.8686   -0.1368    0.0000 C   0  0
   -6.1541    0.2757    0.0000 C   0  0
   -5.3696    0.0207    0.0000 N   0  0
   -4.8846    0.6882    0.0000 C   0  0
   -5.4397    3.1632    0.0000 H   0  0
   -5.4397    3.9882    0.0000 C   0  0
   -8.2976    3.9882    0.0000 N   0  0
   -9.0121    3.5757    0.0000 C   0  0
   -9.7265    3.9882    0.0000 N   0  0
   -9.0121    2.7507    0.0000 O   0  0
  -10.4410    3.5757    0.0000 C   0  0
   -9.7265    4.8132    0.0000 C   0  0
  -11.1555    3.9882    0.0000 C   0  0
  -10.4410    5.2257    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  2  0
 10  1  1  0
  1  2  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 14  1  0
 15 16  1  0
 16  8  2  0
  2 17  1  1
  3 18  1  0
  5 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 21 24  1  0
 23 25  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00027>
7.69897000433602

><pIC50 value against TTDS00086>
7.72124639904717

$$$$

  SciTegic01161211222D

 23 26  0  0  0  0            999 V2000
    5.1167   -2.5917    0.0000 N   0  0
    5.9125   -2.7292    0.0000 C   0  0
    6.2667   -3.5042    0.0000 C   0  0
    4.6042   -3.0792    0.0000 C   0  0
    5.0917   -4.3792    0.0000 N   0  0
    6.4125   -2.1042    0.0000 N   0  0
    5.8792   -4.2500    0.0000 C   0  0
    4.6042   -3.8917    0.0000 C   0  0
    3.9042   -2.6792    0.0000 C   0  0
    7.4042   -0.8292    0.0000 N   0  0
    7.2042   -2.2250    0.0000 C   0  0
    6.0917   -1.3542    0.0000 C   0  0
    3.9042   -4.3000    0.0000 C   0  0
    3.2125   -3.0792    0.0000 C   0  0
    6.6000   -0.7125    0.0000 C   0  0
    7.7042   -1.5875    0.0000 C   0  0
    7.0917   -3.4667    0.0000 C   0  0
    3.2125   -3.8917    0.0000 C   0  0
    2.5042   -2.6792    0.0000 Cl  0  0
    6.3292   -4.9500    0.0000 C   0  0
    7.9667   -0.2542    0.0000 C   0  0
    7.5417   -4.1667    0.0000 C   0  0
    7.1667   -4.9042    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  8  1  0
  6  2  1  0
  7  3  2  0
  8  4  1  0
  9  4  2  0
 10 15  1  0
 11  6  1  0
 12  6  1  0
 13  8  2  0
 14  9  1  0
 15 12  1  0
 16 11  1  0
 17  3  1  0
 18 14  2  0
 19 14  1  0
 20  7  1  0
 21 10  1  0
 22 17  2  0
 23 22  1  0
  5  7  1  0
 13 18  1  0
 16 10  1  0
 20 23  2  0
M  END

><pIC50 value against TTDS00027>
8.43179827593301

><pIC50 value against TTDS00086>
9.24336389175415

$$$$

  SciTegic12111210002D

 22 25  0  0  0  0            999 V2000
    3.2625   -4.2667    0.0000 C   0  0
    2.6292   -4.5542    0.0000 C   0  0
    3.4417   -3.5667    0.0000 C   0  0
    2.9667   -2.9917    0.0000 C   0  0
    1.9917   -4.2542    0.0000 C   0  0
    2.6125   -5.2417    0.0000 C   0  0
    1.8417   -3.5417    0.0000 C   0  0
    4.1375   -3.5250    0.0000 S   0  0
    2.2583   -3.0042    0.0000 C   0  0
    3.8792   -4.6125    0.0000 C   0  0
    2.6000   -6.6792    0.0000 N   0  0
    4.3917   -4.1417    0.0000 C   0  0
    3.2667   -2.3292    0.0000 O   0  0
    1.9917   -5.6042    0.0000 C   0  0
    3.2000   -5.6167    0.0000 C   0  0
    1.9667   -6.3250    0.0000 C   0  0
    3.2167   -6.3417    0.0000 C   0  0
    1.4667   -4.7375    0.0000 C   0  0
    1.1417   -3.3500    0.0000 C   0  0
    2.6250   -7.4042    0.0000 C   0  0
    0.7792   -4.5083    0.0000 C   0  0
    0.6167   -3.8292    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  3  1  0
  5  2  1  0
  6  2  2  0
  7  5  2  0
  8  3  1  0
  9  4  1  0
 10  1  1  0
 11 17  1  0
 12 10  2  0
 13  4  2  0
 14  6  1  0
 15  6  1  0
 16 14  1  0
 17 15  1  0
 18  5  1  0
 19  7  1  0
 20 11  1  0
 21 18  2  0
 22 19  2  0
 12  8  1  0
  9  7  1  0
 11 16  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00027>
5.73707453066817

><pIC50 value against TTDS00086>
9.86012091359876

$$$$

  SciTegic12101212172D

 26 28  0  0  0  0            999 V2000
   -5.4257  -14.1292    0.0000 C   0  0
   -3.9912  -14.9406    0.0000 N   0  0
   -5.4208  -14.9455    0.0000 C   0  0
   -4.7012  -13.6994    0.0000 C   0  0
   -6.1453  -13.7139    0.0000 C   0  0
   -1.1369  -14.9310    0.0000 C   0  0
   -0.4269  -15.3367    0.0000 C   0  0
   -1.1465  -14.1002    0.0000 O   0  0
   -4.0009  -14.1147    0.0000 C   0  0
   -4.6964  -15.3559    0.0000 C   0  0
   -6.8601  -14.1196    0.0000 C   0  0
   -6.1453  -12.8880    0.0000 C   0  0
   -0.4269  -16.1626    0.0000 C   0  0
    0.2735  -14.9261    0.0000 C   0  0
   -5.4353  -13.3033    0.0000 O   0  0
    1.0076  -16.1481    0.0000 C   0  0
   -7.5652  -12.8831    0.0000 C   0  0
    0.2831  -16.5828    0.0000 C   0  0
    0.9979  -15.3367    0.0000 C   0  0
   -6.8553  -12.4726    0.0000 C   0  0
   -7.5701  -13.7139    0.0000 C   0  0
    1.7320  -16.5489    0.0000 F   0  0
   -8.2946  -12.4678    0.0000 Cl  0  0
   -3.2668  -15.3512    0.0000 C   0  0
   -2.5664  -14.9310    0.0000 C   0  0
   -1.8468  -15.3367    0.0000 C   0  0
  2  9  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6 26  1  0
  7  6  1  0
  8  6  2  0
  9  4  1  0
 10  3  1  0
 11  5  1  0
 12  5  2  0
 13  7  2  0
 14  7  1  0
 15  1  1  0
 16 19  1  0
 17 20  2  0
 18 13  1  0
 19 14  2  0
 20 12  1  0
 21 11  2  0
 22 16  1  0
 23 17  1  0
 24  2  1  0
 25 24  1  0
 26 25  1  0
 10  2  1  0
 21 17  1  0
 18 16  2  0
M  END

><pIC50 value against TTDS00027>
8.24412514432751

><pIC50 value against TTDS00086>
6.4907974776689

$$$$

  SciTegic12111209592D

 24 26  0  0  0  0            999 V2000
   12.4458  -25.9750    0.0000 C   0  0  1  0  0  0
   13.2708  -25.9750    0.0000 C   0  0
   11.6208  -25.9708    0.0000 O   0  0
   12.4438  -26.8000    0.0000 C   0  0
   12.4479  -25.1500    0.0000 C   0  0
   13.1668  -24.7430    0.0000 C   0  0
   13.1692  -23.9188    0.0000 C   0  0
   12.4553  -23.5036    0.0000 C   0  0
   11.7374  -23.9187    0.0000 C   0  0
   11.7385  -24.7416    0.0000 C   0  0
   13.6815  -26.6918    0.0000 C   0  0
   14.5057  -26.6921    0.0000 C   0  0
   14.9190  -25.9771    0.0000 C   0  0
   14.5021  -25.2603    0.0000 C   0  0
   13.6792  -25.2635    0.0000 C   0  0
   15.7440  -25.9760    0.0000 Cl  0  0
   11.2119  -25.2543    0.0000 C   0  0
   10.3870  -25.2501    0.0000 C   0  0
    9.9781  -24.5336    0.0000 C   0  0  2  0  0  0
   10.3158  -23.7846    0.0000 N   0  0
    9.7055  -23.2295    0.0000 C   0  0
    8.9889  -23.6384    0.0000 C   0  0
    9.1565  -24.4462    0.0000 C   0  0
   11.1236  -23.6170    0.0000 C   0  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  6  7  1  0
 13 14  1  0
  1  4  1  0
 14 15  2  0
 15  2  1  0
  7  8  2  0
 13 16  1  0
  3 17  1  0
  8  9  1  0
 17 18  1  0
  1  5  1  1
 19 18  1  1
 19 20  1  0
  9 10  2  0
 10  5  1  0
  1  3  1  0
  2 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  5  6  2  0
 20 24  1  0
M  END

><pIC50 value against TTDS00027>
7.82390874094432

><pIC50 value against TTDS00086>
10.3098039199715

$$$$

  SciTegic12111209592D

 33 37  0  0  0  0            999 V2000
    5.8364    0.6713    0.0000 C   0  0
    5.8364   -0.1537    0.0000 C   0  0
    6.5509   -0.5662    0.0000 C   0  0
    7.2653   -0.1537    0.0000 C   0  0
    7.2653    0.6713    0.0000 C   0  0
    6.5509    1.0838    0.0000 C   0  0
    6.7224   -1.3732    0.0000 C   0  0
    7.5429   -1.4594    0.0000 C   0  0
    7.8784   -0.7057    0.0000 O   0  0
    7.9554   -2.1739    0.0000 C   0  0
    8.7804   -2.1739    0.0000 N   0  0
    7.5429   -2.8883    0.0000 O   0  0
    5.1219    1.0838    0.0000 N   0  0
    5.1219    1.9088    0.0000 C   0  0
    4.4075    2.3213    0.0000 C   0  0
    3.6930    1.9088    0.0000 N   0  0
    3.6930    1.0838    0.0000 C   0  0
    4.4075    0.6713    0.0000 C   0  0
    2.9785    2.3213    0.0000 C   0  0
    2.2640    1.9088    0.0000 C   0  0
    1.5496    2.3213    0.0000 C   0  0
    0.8351    1.9088    0.0000 C   0  0
    0.1206    2.3213    0.0000 C   0  0
    0.0344    3.1418    0.0000 C   0  0
   -0.7726    3.3133    0.0000 N   0  0
   -1.1851    2.5989    0.0000 C   0  0
   -0.6330    1.9858    0.0000 C   0  0
   -1.9920    2.4273    0.0000 C   0  0
   -2.2470    1.6427    0.0000 C   0  0
   -1.6949    1.0296    0.0000 C   0  0
   -0.8880    1.2011    0.0000 C   0  0
   -2.1125    0.3208    0.0000 C   0  0
   -2.5292   -0.3917    0.0000 N   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  1  2  2  0
 30 32  1  0
  2  3  1  0
 32 33  3  0
M  END

><pIC50 value against TTDS00027>
5.70333480973847

><pIC50 value against TTDS00086>
6.49894073778225

$$$$

  CDK    6/4/10,11:41

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0728    1.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    3.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446    3.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2871    4.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6610   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  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 
  5  6  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  2  1  0  0  0  0 
 12 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
  5 18  1  0  0  0  0 
  2  3  2  0  0  0  0 
 16 19  2  0  0  0  0 
  1  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 20 21  2  0  0  0  0 
  8  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  4  5  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 16  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
8.15

><pIC50 value against TTDS00086>
6.95078197732982

$$$$

          11280714552D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   10.5125   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -4.2750    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2292   -2.6292    0.0000 C   0  0  2  0  0  0           0  0  0
   11.9417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8917   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9500   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6542   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -4.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7917   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6625   -0.1417    0.0000 F   0  0  0  0  0  0           0  0  0
   11.2167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2292    0.6708    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4167   -2.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  4  8  1  1     0  0
  9 24  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12 13  3  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 37  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19  5  2  0     0  0
 20 25  1  0     0  0
 21  7  2  0     0  0
 22  8  1  0     0  0
 23 28  1  0     0  0
 24 29  1  0     0  0
 25 22  2  0     0  0
 26  7  1  0     0  0
 27 34  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 11  1  0     0  0
 31  2  1  0     0  0
 32 16  1  0     0  0
 33  3  1  0     0  0
 34 18  2  0     0  0
 35 20  1  0     0  0
 36 27  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 26  1  0     0  0
  3  5  1  0     0  0
 16 20  2  0     0  0
 23  9  1  0     0  0
 27 17  2  0     0  0
M  END

><pIC50 value against TTDS00027>
8.95860731484177

><pIC50 value against TTDS00086>
6.51999305704285

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    1.3292   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4167    0.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8542   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    1.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 12  2  0     0  0
  6 22  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16 15  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20  2  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  8  2  0     0  0
 27  9  2  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 26  1  0     0  0
 31 29  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 32 35  2  0     0  0
 30 34  2  0     0  0
  2 19  1  0     0  0
 11  5  1  0     0  0
M  END

><pIC50 value against TTDS00027>
6.73754891026957

><pIC50 value against TTDS00086>
8.48320029591838

$$$$

  CDK    9/16/09,10:2

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.0102    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    1.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    1.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.3734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
  2  3  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 
  3  5  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 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  8  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8 11  1  0  0  0  0 
  9 10  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 14 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
6.82390874094432

><pIC50 value against TTDS00086>
7.95860731484177

$$$$

          11280715212D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    6.8292   -3.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2625   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -3.0000    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5500   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8375   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -6.3167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3500   -1.3375    0.0000 F   0  0  0  0  0  0           0  0  0
   11.1167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8292   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  3  0     0  0
  4 17  1  0     0  0
  5 19  1  0     0  0
  6 36  1  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 30  1  0     0  0
 20 24  1  0     0  0
 21 25  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 15  2  0     0  0
 25 13  2  0     0  0
 26 37  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33  4  1  0     0  0
 34 16  1  0     0  0
 35 33  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 18  4  1  0     0  0
 29 19  2  0     0  0
 20 22  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00027>
5.95860731484178

><pIC50 value against TTDS00086>
6.09963287134353

$$$$

  SciTegic12111210002D

 30 33  0  0  0  0            999 V2000
    3.7875   -1.7542    0.0000 N   0  0
    3.1792   -1.3917    0.0000 C   0  0
    3.7875   -0.3250    0.0000 S   0  0
    1.3375   -1.7500    0.0000 C   0  0
    3.1750   -0.6792    0.0000 C   0  0
    4.4167   -1.4000    0.0000 C   0  0
    4.4125   -0.6875    0.0000 C   0  0
    2.5542   -1.7500    0.0000 C   0  0
    1.9417   -1.3917    0.0000 C   0  0
    2.5667   -3.8750    0.0000 N   0  0
    1.3292   -4.5875    0.0000 N   0  0
    2.5750   -0.3292    0.0000 C   0  0
    1.9375   -0.6875    0.0000 C   0  0
    0.7208   -1.3958    0.0000 F   0  0
    1.6875   -2.3625    0.0000 F   0  0
    0.9792   -2.3625    0.0000 F   0  0
    3.7875   -2.4667    0.0000 C   0  0
    1.9500   -3.5167    0.0000 C   0  0
    2.5542   -4.5917    0.0000 C   0  0
    1.3292   -3.8667    0.0000 C   0  0
    1.9417   -4.9417    0.0000 C   0  0
    3.1667   -2.8250    0.0000 C   0  0
    3.1667   -3.5250    0.0000 C   0  0
    5.0292   -1.7542    0.0000 C   0  0
    0.7042   -4.9542    0.0000 C   0  0
    5.0250   -0.3250    0.0000 C   0  0
   -0.5333   -4.9417    0.0000 O   0  0
    0.0917   -4.5917    0.0000 C   0  0
    5.6500   -1.3917    0.0000 C   0  0
    5.6500   -0.6792    0.0000 C   0  0
  2  1  1  0
  3  5  1  0
  4  9  1  0
  5  2  1  0
  6  1  1  0
  7  6  2  0
  8  2  2  0
  9  8  1  0
 10 23  1  0
 11 20  1  0
 12  5  2  0
 13  9  2  0
 14  4  1  0
 15  4  1  0
 16  4  1  0
 17  1  1  0
 18 10  1  0
 19 10  1  0
 20 18  1  0
 21 19  1  0
 22 17  1  0
 23 22  1  0
 24  6  1  0
 25 11  1  0
 26  7  1  0
 27 28  1  0
 28 25  1  0
 29 24  2  0
 30 29  1  0
  7  3  1  0
 12 13  1  0
 26 30  2  0
 21 11  1  0
M  END

><pIC50 value against TTDS00027>
7.79588001734407

><pIC50 value against TTDS00086>
8.33142773081544

$$$$

  SciTegic07061118172D

 47 52  0  0  0  0            999 V2000
   16.6065   -6.3098    0.0000 C   0  0
   17.0377   -7.0151    0.0000 C   0  0
   17.8624   -6.9913    0.0000 C   0  0
   18.2549   -6.2638    0.0000 C   0  0
   17.8167   -5.5589    0.0000 C   0  0
   16.9936   -5.5862    0.0000 C   0  0
   19.0803   -6.2385    0.0000 O   0  0
   19.4711   -5.5111    0.0000 C   0  0
   20.2964   -5.4857    0.0000 C   0  0
   20.6872   -4.7583    0.0000 C   0  0
   21.5125   -4.7329    0.0000 N   0  0
   21.9126   -5.4878    0.0000 C   0  0
   22.7083   -5.6247    0.0000 C   0  0
   21.8573   -3.9776    0.0000 C   0  0
   22.6593   -3.7887    0.0000 C   0  0
   23.3351   -4.3202    0.0000 C   0  0
   23.3384   -5.1118    0.0000 C   0  0
   11.4974   -9.4076    0.0000 C   0  0
   12.2196   -9.0024    0.0000 C   0  0
   12.2287   -8.1761    0.0000 C   0  0
   11.5164   -7.7543    0.0000 C   0  0
   10.7934   -8.1646    0.0000 C   0  0
   10.7879   -8.9894    0.0000 C   0  0
   10.0813   -7.7507    0.0000 C   0  0
   10.0781   -6.9249    0.0000 C   0  0
   10.7935   -6.5143    0.0000 N   0  0
   10.7908   -5.6893    0.0000 N   0  0
   10.0735   -5.2782    0.0000 C   0  0
   10.0693   -4.4525    0.0000 O   0  0
    9.3639   -6.5219    0.0000 C   0  0
    9.3593   -5.7014    0.0000 C   0  0
    8.6475   -5.2971    0.0000 C   0  0
    7.9401   -5.7119    0.0000 C   0  0
    7.9487   -6.5355    0.0000 C   0  0
    8.6609   -6.9362    0.0000 C   0  0
   11.5043   -5.2741    0.0000 C   0  0
   12.9300   -9.4234    0.0000 Cl  0  0
   12.1827   -5.7934    0.0000 C   0  0
   12.9625   -5.5838    0.0000 C   0  0
   11.4992   -4.4456    0.0000 C   0  0
   12.1480   -3.9377    0.0000 C   0  0
   12.9844   -4.1368    0.0000 C   0  0
   13.3194   -4.8540    0.0000 N   0  0
   14.1451   -4.8615    0.0000 C   0  0
   14.5515   -5.5802    0.0000 C   0  0
   15.3773   -5.5876    0.0000 C   0  0
   15.7838   -6.3064    0.0000 C   0  0
 23 18  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
  1  2  2  0
 25 26  2  0
  4  7  1  0
 26 27  1  0
  3  4  2  0
 27 28  1  0
 28 31  1  0
 30 25  1  0
  7  8  1  0
 28 29  2  0
 11 12  1  0
 12 13  1  0
 30 31  2  0
 11 14  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 16 17  1  0
 33 34  1  0
 17 13  1  0
 34 35  2  0
 35 30  1  0
 14 15  1  0
 27 36  1  0
 19 37  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 40 41  1  0
  2  3  1  0
 43 44  1  0
 21 22  1  0
 44 45  1  0
 10 11  1  0
 45 46  1  0
 22 23  2  0
 46 47  1  0
 47  1  1  0
M  END

><pIC50 value against TTDS00027>
7

><pIC50 value against TTDS00086>
7.7

$$$$

  SciTegic07061118172D

 26 29  0  0  0  0            999 V2000
    7.6194    0.1084    0.0000 C   0  0
    7.6182   -0.7190    0.0000 C   0  0
    8.3331   -1.1319    0.0000 C   0  0
    9.0495   -0.7185    0.0000 C   0  0
    9.0466    0.1120    0.0000 C   0  0
    8.3313    0.5211    0.0000 C   0  0
    6.9034   -1.1309    0.0000 Cl  0  0
    9.7596    0.5272    0.0000 C   0  0
    9.7564    1.3522    0.0000 C   0  0
   10.4711    1.7626    0.0000 N   0  0
   10.4684    2.5868    0.0000 N   0  0
    9.7518    2.9974    0.0000 C   0  0
    9.7476    3.8224    0.0000 O   0  0
    9.0428    1.7549    0.0000 C   0  0
    9.0382    2.5746    0.0000 C   0  0
    8.3271    2.9786    0.0000 C   0  0
    7.6203    2.5641    0.0000 C   0  0
    7.6289    1.7414    0.0000 C   0  0
    8.3405    1.3410    0.0000 C   0  0
   11.1815    3.0016    0.0000 C   0  0
   11.8973    2.5913    0.0000 C   0  0  1  0  0  0
   11.9017    1.7680    0.0000 C   0  0
   12.6876    1.5171    0.0000 C   0  0
   13.1691    2.1870    0.0000 C   0  0
   12.6807    2.8519    0.0000 N   0  0
   12.9309    3.6380    0.0000 C   0  0
 14  9  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 21 20  1  6
 21 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 12 15  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00027>
7.9

><pIC50 value against TTDS00086>
9.8

$$$$

          11280715092D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    5.1792  -14.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0000  -14.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6917  -15.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875  -13.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417  -15.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125  -16.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125  -13.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2125  -13.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -16.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792  -16.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167  -16.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500  -12.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167  -15.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417  -12.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5292  -16.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3250  -15.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125  -16.3500    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  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 11  2  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
  7  8  1  0     0  0
 10  9  1  0     0  0
 12 16  2  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDS00027>
7.84

><pIC50 value against TTDS00086>
8.63

$$$$

  CDK    9/16/09,10:1

 21 24  0  0  0  0  0  0  0  0999 V2000
   10.5138  -27.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5126  -28.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254  -28.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236  -26.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9362  -28.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369  -27.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5873  -26.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886  -28.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3978  -26.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7575  -27.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012  -28.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0048  -28.9119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7341  -28.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5812  -27.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4774  -28.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9090  -26.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7195  -26.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2299  -25.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311  -24.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1167  -24.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6011  -25.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
  4  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3  5  2  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 
 14 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  9 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  4  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8 11  1  0  0  0  0 
  9 10  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
7.09691001300806

><pIC50 value against TTDS00086>
7.65757731917779

$$$$

  CDK    9/16/09,9:42

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2750   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -6.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -6.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -8.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -8.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -6.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -6.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -5.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -6.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -6.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -6.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -6.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6484   -7.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3631   -7.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -7.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902   -7.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946   -8.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5111   -8.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237   -8.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153   -7.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -7.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9415   -8.9476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -8.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -8.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -7.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -8.4933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345  -10.0071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 20  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 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 10 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4  6  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 18 21  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 27  1  0  0  0  0 
  8 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  7  1  6  0  0  0 
 29 30  2  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32  8  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 33  1  0  0  0  0 
  2  8  1  1  0  0  0 
 30 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
9.76955107862173

><pIC50 value against TTDS00086>
7.26760624017703

$$$$

          11280715452D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -3.3500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8958   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3500    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500    2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  7  2  0     0  0
  9 10  1  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  1  2  0     0  0
 13 28  1  0     0  0
 14 24  1  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20  9  2  0     0  0
 21  7  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 21  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27  9  1  0     0  0
 28 30  1  0     0  0
 29  6  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
  3  5  1  0     0  0
 10 22  1  0     0  0
 18  2  1  0     0  0
 11 14  2  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDS00027>
7

><pIC50 value against TTDS00086>
7.72124639904717

$$$$

  SciTegic12111209592D

 21 23  0  0  0  0            999 V2000
    5.2326    3.6320    0.0000 C   0  0
    5.2326    2.8070    0.0000 N   0  0
    5.9471    2.3945    0.0000 C   0  0
    4.5181    2.3945    0.0000 C   0  0
    4.5181    1.5695    0.0000 C   0  0
    3.8037    1.1570    0.0000 C   0  0
    3.8037    0.3320    0.0000 C   0  0
    4.5470   -0.0260    0.0000 C   0  0
    5.1517    0.5352    0.0000 C   0  0
    5.9401    0.2920    0.0000 C   0  0
    6.1237   -0.5123    0.0000 C   0  0
    5.5189   -1.0735    0.0000 C   0  0
    4.7305   -0.8303    0.0000 C   0  0
    4.2162   -1.4753    0.0000 C   0  0
    3.3912   -1.4753    0.0000 O   0  0
    2.8768   -0.8303    0.0000 C   0  0
    2.0884   -1.0735    0.0000 C   0  0
    1.4837   -0.5123    0.0000 C   0  0
    1.6673    0.2920    0.0000 C   0  0
    2.4556    0.5352    0.0000 C   0  0
    3.0604   -0.0260    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 21  1  0
 16 21  1  0
M  END

><pIC50 value against TTDS00027>
7.23657200643706

><pIC50 value against TTDS00086>
10.1804560644581

$$$$
