
          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    2.8317   -2.8706    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8305   -3.6980    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5454   -4.1107    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5436   -2.4579    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2599   -3.6933    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2588   -2.8670    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9070   -2.3452    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9123   -4.2096    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7166   -2.5228    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7222   -4.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0771   -3.2692    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2272   -1.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0445   -1.9962    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5554   -1.3496    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2505   -0.5822    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4295   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9221   -1.1128    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5411   -1.6329    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7608    0.0660    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5773   -0.0520    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0876    0.5962    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8835   -0.8181    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9042    0.4783    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2072   -0.2893    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0228   -0.4074    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5341    0.2411    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2240    1.0101    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4092    1.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7321    1.6601    0.0000 C   0  0  3  0  0  0           0  0  0
   12.1368    2.3791    0.0000 F   0  0  0  0  0  0           0  0  0
   12.4184    1.2024    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0456    2.1177    0.0000 F   0  0  0  0  0  0           0  0  0
   12.3507    0.1243    0.0000 Cl  0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 26 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.79588001734407

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   11.1587   -9.9062    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6546   -9.2470    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3317   -8.4880    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4733   -9.3469    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8275   -7.8289    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6461   -7.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1418   -7.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8189   -6.5138    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9956   -6.4161    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5036   -7.0755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6182  -11.3100    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6170  -12.1372    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3317  -12.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3299  -10.8973    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0462  -12.1326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0451  -11.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6931  -10.7847    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6984  -12.6489    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5026  -10.9622    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5082  -12.4599    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8631  -11.7086    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0131  -10.3153    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8303  -10.4357    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3412   -9.7892    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0362   -9.0218    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2154   -8.9049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7081   -9.5525    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3274  -10.0725    0.0000 N   0  0  0  0  0  0           0  0  0
 16 14  2  0     0  0
 14 11  1  0     0  0
  2  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  3  5  1  0     0  0
 17 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  5  1  0     0  0
 19 21  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13 15  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 14 28  1  0     0  0
 24  1  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.56928011213672

><pIC50 value against TTDS00270>
5.51970553999699

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   12.3568   -8.8032    0.0000 C   0  0
   12.3555   -9.6315    0.0000 C   0  0
   13.0691  -10.0447    0.0000 C   0  0
   13.7891   -9.6310    0.0000 C   0  0
   13.7859   -8.7992    0.0000 C   0  0
   13.0670   -8.3899    0.0000 C   0  0
   13.0632   -7.5642    0.0000 N   0  0
   13.7764   -7.1481    0.0000 C   0  0
   13.7726   -6.3223    0.0000 O   0  0
   14.4934   -7.5576    0.0000 N   0  0
   15.2066   -7.1413    0.0000 C   0  0
   15.9207   -7.5519    0.0000 C   0  0
   16.6335   -7.1364    0.0000 C   0  0
   16.6300   -6.3097    0.0000 C   0  0
   15.9079   -5.9005    0.0000 C   0  0
   15.1982   -6.3183    0.0000 C   0  0
   13.0677  -10.8670    0.0000 C   0  0
   13.7344  -12.0249    0.0000 S   0  0
   13.8217  -11.2038    0.0000 C   0  0
   12.9264  -12.1955    0.0000 C   0  0
   12.5194  -11.4818    0.0000 C   0  0
   11.6995  -11.4785    0.0000 C   0  0
   11.2859  -12.1882    0.0000 N   0  0
   11.6980  -12.9027    0.0000 C   0  0
   12.5165  -12.9025    0.0000 N   0  0
   11.2896  -10.7617    0.0000 N   0  0
   17.3503   -7.5463    0.0000 C   0  0
   11.6399  -10.0433    0.0000 O   0  0
   10.9254   -9.6294    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  2 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00090>
6.85387196432176

><pIC50 value against TTDS00270>
6.74472749489669

$$$$

          11280715442D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -0.0458   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6625    1.4125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0458   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7625   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583    2.6500    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.3583   -2.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167    3.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    3.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2000   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0708   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0833   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7958   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7958   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 24  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  3  2  0     0  0
 13 26  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 33  1  0     0  0
 17 14  2  0     0  0
 18 27  1  0     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21  4  1  0     0  0
 22  4  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 28  2  0     0  0
 27 32  2  0     0  0
 28 29  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 10  1  0     0  0
 32 28  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 16  1  0     0  0
 36 16  1  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 39 35  1  0     0  0
 40 38  1  0     0  0
  9 11  1  0     0  0
  8 17  1  0     0  0
 23  5  1  0     0  0
 39 40  1  0     0  0
 13 18  2  0     0  0
 20 25  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.53610701101409

><pIC50 value against TTDS00270>
7.22184874961636

$$$$

  SciTegic01161211232D

 27 30  0  0  0  0            999 V2000
    8.6792   -7.3804    0.0000 C   0  0
    8.6779   -8.2072    0.0000 C   0  0
    9.3902   -8.6197    0.0000 C   0  0
   10.1087   -8.2066    0.0000 C   0  0
   10.1055   -7.3764    0.0000 C   0  0
    9.3882   -6.9681    0.0000 C   0  0
    9.3891   -9.4388    0.0000 C   0  0
    9.3849  -11.0865    0.0000 C   0  0
   10.1017  -10.6713    0.0000 C   0  0
   10.0999   -9.8493    0.0000 C   0  0
    9.3842   -6.1440    0.0000 N   0  0
   10.0960   -5.7285    0.0000 C   0  0
   10.0922   -4.9044    0.0000 O   0  0
   10.8117   -6.1373    0.0000 N   0  0
   11.5234   -5.7219    0.0000 C   0  0
   12.2398   -6.1337    0.0000 C   0  0
   12.9511   -5.7190    0.0000 C   0  0
   12.9477   -4.8940    0.0000 C   0  0
   12.2270   -4.4854    0.0000 C   0  0
   11.5187   -4.9025    0.0000 C   0  0
    8.6713  -10.6725    0.0000 C   0  0
    8.6768   -9.8461    0.0000 C   0  0
    7.8926   -9.5854    0.0000 C   0  0
    7.4023  -10.2508    0.0000 N   0  0
    7.8837  -10.9226    0.0000 N   0  0
    7.6431   -8.8000    0.0000 N   0  0
   13.6589   -4.4776    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 18 27  1  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDS00270>
7.76955107862173

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   18.3675  -11.2528    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8633  -10.5936    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5404   -9.8346    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6822  -10.6935    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0364   -9.1754    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8549   -9.2787    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3506   -8.6202    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0278   -7.8602    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2044   -7.7624    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7123   -8.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8263  -12.6569    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8252  -13.4842    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5399  -13.8969    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5381  -12.2441    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2544  -13.4795    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2534  -12.6533    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9014  -12.1314    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9068  -13.9958    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7109  -12.3091    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7165  -13.8070    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0715  -13.0554    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2216  -11.6620    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0388  -11.7825    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5498  -11.1360    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2448  -10.3685    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4240  -10.2516    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9165  -10.8992    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5356  -11.4192    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8788   -7.0045    0.0000 C   0  0  3  0  0  0           0  0  0
   18.4604   -6.2868    0.0000 F   0  0  0  0  0  0           0  0  0
   19.6155   -6.6334    0.0000 F   0  0  0  0  0  0           0  0  0
   18.1452   -7.3817    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  3  5  1  0     0  0
 17 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  5  1  0     0  0
 19 21  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13 15  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 14 28  1  0     0  0
 24  1  1  0     0  0
 16 14  2  0     0  0
  9 29  1  0     0  0
 14 11  1  0     0  0
 29 30  1  0     0  0
  2  4  2  0     0  0
 29 31  1  0     0  0
  7  8  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.83863199776503

><pIC50 value against TTDS00270>
7.04095860767891

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   13.0652  -20.4791    0.0000 C   0  0
   13.0641  -21.3065    0.0000 C   0  0
   13.7789  -21.7194    0.0000 C   0  0
   14.4953  -21.3060    0.0000 C   0  0
   14.4925  -20.4755    0.0000 C   0  0
   13.7771  -20.0664    0.0000 C   0  0
   13.7787  -22.5444    0.0000 C   0  0
   13.0644  -22.9539    0.0000 C   0  0
   13.0638  -23.7781    0.0000 C   0  0
   13.7787  -24.1916    0.0000 C   0  0
   14.4957  -23.7749    0.0000 N   0  0
   14.4927  -22.9520    0.0000 C   0  0
   13.7796  -25.0166    0.0000 O   0  0
   12.3470  -24.1919    0.0000 N   0  0
   11.6326  -23.7794    0.0000 C   0  0
   10.9181  -24.1918    0.0000 C   0  0
   11.6326  -22.9544    0.0000 O   0  0
   10.2049  -23.7752    0.0000 C   0  0
    9.4909  -24.1869    0.0000 C   0  0
    9.4904  -25.0128    0.0000 C   0  0
   10.2098  -25.4252    0.0000 C   0  0
   10.9209  -25.0111    0.0000 C   0  0
    8.7764  -25.4262    0.0000 N   0  0
    8.0635  -25.0117    0.0000 C   0  0
    7.3517  -25.4216    0.0000 C   0  0
    7.3485  -26.2470    0.0000 C   0  0
    8.0633  -26.6608    0.0000 C   0  0
    8.7814  -26.2492    0.0000 C   0  0
   15.2054  -20.0603    0.0000 N   0  0
   15.9214  -20.4701    0.0000 C   0  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
  5 29  1  0
  9 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00090>
7.09691001300806

><pIC50 value against TTDS00270>
7.09151498112135

$$$$

  SciTegic01091216402D

 27 29  0  0  0  0            999 V2000
   14.7113   -1.1277    0.0000 C   0  0
   15.3734   -1.6182    0.0000 N   0  0
   16.0446   -1.1400    0.0000 N   0  0
   15.7972   -0.3539    0.0000 C   0  0
   14.9732   -0.3464    0.0000 N   0  0
   16.2023    0.3670    0.0000 N   0  0
   17.0280    0.3766    0.0000 C   0  0
   17.4459   -0.3335    0.0000 C   0  0
   18.2708   -0.3243    0.0000 C   0  0
   18.6762    0.3962    0.0000 C   0  0
   18.2506    1.1088    0.0000 C   0  0
   17.4270    1.0960    0.0000 C   0  0
   15.3643   -2.4412    0.0000 C   0  0
   14.6437   -2.8468    0.0000 N   0  0
   14.6357   -3.6718    0.0000 C   0  0
   15.3474   -4.0921    0.0000 N   0  0
   16.0688   -3.6815    0.0000 C   0  0
   16.0733   -2.8578    0.0000 C   0  0
   13.9235   -1.3756    0.0000 N   0  0
   17.0066    1.8027    0.0000 O   0  0
   16.1809    1.7892    0.0000 C   0  0
   16.7816   -4.0985    0.0000 N   0  0
   17.4990   -3.6897    0.0000 C   0  0
   18.2118   -4.1068    0.0000 C   0  0
   18.9292   -3.6980    0.0000 N   0  0
   19.6420   -4.1150    0.0000 C   0  0
   18.9340   -2.8722    0.0000 C   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  1  0
 12 20  1  0
  5  1  2  0
 17 22  1  0
 10 11  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
 12  7  1  0
 25 26  1  0
  4  6  1  0
 25 27  1  0
M  END

><pIC50 value against TTDS00090>
9

><pIC50 value against TTDS00270>
6.56863623584101

$$$$

  SciTegic01161211232D

 35 39  0  0  0  0            999 V2000
    3.2113  -19.0295    0.0000 C   0  0
    3.2099  -19.8570    0.0000 C   0  0
    3.9229  -20.2700    0.0000 C   0  0
    4.6422  -19.8566    0.0000 C   0  0
    4.6391  -19.0254    0.0000 C   0  0
    3.9210  -18.6167    0.0000 C   0  0
    3.9171  -17.7917    0.0000 N   0  0
    4.6296  -17.3759    0.0000 C   0  0
    4.6257  -16.5509    0.0000 O   0  0
    5.3460  -17.7850    0.0000 N   0  0
    6.0585  -17.3692    0.0000 C   0  0
    6.7720  -17.7794    0.0000 C   0  0
    7.4840  -17.3643    0.0000 C   0  0
    7.4806  -16.5384    0.0000 C   0  0
    6.7592  -16.1294    0.0000 C   0  0
    6.0501  -16.5469    0.0000 C   0  0
    3.9215  -21.0949    0.0000 C   0  0
    3.9178  -22.7394    0.0000 C   0  0
    4.6353  -22.3237    0.0000 C   0  0
    4.6334  -21.5008    0.0000 C   0  0
    3.2034  -22.3249    0.0000 C   0  0
    3.2043  -21.4976    0.0000 C   0  0
    2.4177  -21.2411    0.0000 C   0  0
    1.9307  -21.9099    0.0000 N   0  0
    2.4163  -22.5797    0.0000 N   0  0
    2.1638  -20.4562    0.0000 N   0  0
    8.2002  -17.7738    0.0000 C   0  0
    3.9174  -23.5644    0.0000 C   0  0
    3.2029  -23.9766    0.0000 N   0  0
    2.4922  -23.5594    0.0000 C   0  0
    1.7798  -23.9682    0.0000 C   0  0
    1.7752  -24.7935    0.0000 N   0  0
    2.4893  -25.2084    0.0000 C   0  0
    3.2081  -24.7980    0.0000 C   0  0
    1.0591  -25.2031    0.0000 C   0  0
  3 17  1  0
 17 22  2  0
 21 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 17  1  0
 21 22  1  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  6  1  1  0
 23 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
 18 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00090>
6.6675615400844

><pIC50 value against TTDS00270>
6.53760200210104

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00090>
6.79588001734407

><pIC50 value against TTDS00270>
7.45593195564972

$$$$

  SciTegic01091216402D

 26 29  0  0  0  0            999 V2000
   -3.5746  -17.7381    0.0000 C   0  0
   -2.9120  -18.2290    0.0000 N   0  0
   -2.2404  -17.7506    0.0000 N   0  0
   -2.4878  -16.9639    0.0000 C   0  0
   -3.3125  -16.9563    0.0000 N   0  0
   -2.0825  -16.2425    0.0000 N   0  0
   -1.2562  -16.2329    0.0000 C   0  0
   -0.8380  -16.9434    0.0000 C   0  0
   -0.0125  -16.9342    0.0000 C   0  0
    0.3930  -16.2132    0.0000 C   0  0
   -0.0329  -15.5002    0.0000 C   0  0
   -0.8570  -15.5129    0.0000 C   0  0
   -2.9211  -19.0525    0.0000 C   0  0
   -3.6422  -19.4584    0.0000 N   0  0
   -3.6502  -20.2839    0.0000 C   0  0
   -2.9380  -20.7046    0.0000 C   0  0
   -2.2161  -20.2936    0.0000 C   0  0
   -2.2116  -19.4695    0.0000 C   0  0
   -4.3628  -17.9861    0.0000 N   0  0
    0.3686  -14.7808    0.0000 C   0  0
    1.1958  -14.7702    0.0000 C   0  0
    1.5980  -14.0526    0.0000 C   0  0
    1.1776  -13.3408    0.0000 N   0  0
    0.3504  -13.3514    0.0000 C   0  0
   -0.0564  -14.0736    0.0000 C   0  0
    1.5826  -12.6205    0.0000 C   0  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 20  1  0
 12  7  1  0
 23 26  1  0
M  END

><pIC50 value against TTDS00090>
9

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

  SciTegic01091216402D

 25 28  0  0  0  0            999 V2000
   -3.0729  -11.7086    0.0000 C   0  0
   -2.4106  -12.1994    0.0000 N   0  0
   -1.7391  -11.7210    0.0000 N   0  0
   -1.9865  -10.9346    0.0000 C   0  0
   -2.8109  -10.9270    0.0000 N   0  0
   -1.5813  -10.2134    0.0000 N   0  0
   -0.7552  -10.2038    0.0000 C   0  0
   -0.3371  -10.9142    0.0000 C   0  0
    0.4881  -10.9049    0.0000 C   0  0
    0.8936  -10.1842    0.0000 C   0  0
    0.4678   -9.4713    0.0000 C   0  0
   -0.3561   -9.4840    0.0000 C   0  0
   -2.4197  -13.0227    0.0000 C   0  0
   -3.1405  -13.4285    0.0000 N   0  0
   -3.1485  -14.2537    0.0000 C   0  0
   -2.4365  -14.6742    0.0000 C   0  0
   -1.7148  -14.2635    0.0000 C   0  0
   -1.7103  -13.4395    0.0000 C   0  0
   -3.8610  -11.9565    0.0000 N   0  0
    1.7179  -10.1721    0.0000 N   0  0
    2.1390  -10.8839    0.0000 C   0  0
    2.9614  -10.8753    0.0000 C   0  0
    3.3690  -10.1564    0.0000 O   0  0
    2.9480   -9.4446    0.0000 C   0  0
    2.1193   -9.4517    0.0000 C   0  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 20  1  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
7.74472749489669

$$$$

  SciTegic01161211232D

 25 28  0  0  0  0            999 V2000
   12.5932    0.1559    0.0000 C   0  0
   12.5919   -0.6718    0.0000 C   0  0
   13.3049   -1.0846    0.0000 C   0  0
   14.0242   -0.6712    0.0000 C   0  0
   14.0210    0.1598    0.0000 C   0  0
   13.3029    0.5687    0.0000 C   0  0
   13.2989    1.3937    0.0000 N   0  0
   14.0115    1.8095    0.0000 C   0  0
   14.0077    2.6344    0.0000 O   0  0
   14.7279    1.4003    0.0000 N   0  0
   15.4407    1.8169    0.0000 C   0  0
   13.3035   -1.9096    0.0000 C   0  0
   13.2996   -3.5541    0.0000 C   0  0
   14.0171   -3.1383    0.0000 C   0  0
   14.0154   -2.3156    0.0000 C   0  0
   12.5853   -3.1397    0.0000 C   0  0
   12.5862   -2.3123    0.0000 C   0  0
   11.7997   -2.0557    0.0000 C   0  0
   11.3126   -2.7245    0.0000 N   0  0
   11.7982   -3.3943    0.0000 N   0  0
   11.5456   -1.2709    0.0000 N   0  0
   16.2161    1.5474    0.0000 C   0  0
   16.7135    2.2056    0.0000 C   0  0
   16.2413    2.8820    0.0000 C   0  0
   15.4520    2.6419    0.0000 C   0  0
 12 17  2  0
  6  1  1  0
 16 13  2  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
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 16 17  1  0
  3  4  2  0
  7  8  1  0
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  4  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  8 10  1  0
 18 21  1  0
 11 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
  3 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 11  1  0
M  END

><pIC50 value against TTDS00090>
7.4089353929735

><pIC50 value against TTDS00270>
6.07058107428571

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.9747  -11.0235    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6912  -10.6102    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6883   -9.7797    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9729   -9.3705    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9676   -8.5484    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6825   -8.1344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6804   -7.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9641   -6.8990    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2486   -7.3180    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -8.1409    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4729  -10.8655    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2599  -10.6107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2596   -9.7827    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4715   -9.5285    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9874  -10.2002    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2142   -8.7447    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9606   -6.0740    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6733   -5.6584    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3895   -6.0678    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6697   -4.8334    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1022   -5.6522    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8150   -6.0654    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5272   -5.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5241   -4.8246    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8028   -4.4154    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0936   -4.8326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2432   -6.0603    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -6.4708    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6544   -5.3450    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8356   -6.7775    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 27 29  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.19382002601611

><pIC50 value against TTDS00270>
6.94309514866353

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.0919  -18.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3755  -18.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3784  -17.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0937  -16.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0991  -16.0817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3842  -15.6677    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3863  -14.8435    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1025  -14.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8181  -14.8514    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8125  -15.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5938  -18.3988    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8068  -18.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8070  -17.3161    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5952  -17.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0874  -17.7335    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8525  -16.2780    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1061  -13.6073    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3934  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6772  -13.6011    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3970  -12.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9645  -13.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2517  -13.5987    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5395  -13.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5426  -12.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2639  -11.9487    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731  -12.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1766  -13.5936    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0902  -19.3796    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3758  -19.7922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875  -14.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5877  -12.8784    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2311  -14.3108    0.0000 F   0  0  0  0  0  0           0  0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
  1 28  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 27 31  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.72124639904717

><pIC50 value against TTDS00270>
7.2518119729938

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
   -3.9931  -11.0250    0.0000 C   0  0
   -3.9943  -11.8523    0.0000 C   0  0
   -3.2794  -12.2652    0.0000 C   0  0
   -2.5630  -11.8519    0.0000 C   0  0
   -2.5659  -11.0213    0.0000 C   0  0
   -3.2812  -10.6122    0.0000 C   0  0
   -1.8529  -10.6061    0.0000 C   0  0
   -1.1369  -11.0159    0.0000 O   0  0
   -1.8561   -9.7811    0.0000 O   0  0
   -0.4240  -10.6008    0.0000 C   0  0  2  0  0  0
    0.2920  -11.0106    0.0000 C   0  0
    0.2951  -11.8356    0.0000 C   0  0
   -0.4271   -9.7758    0.0000 C   0  0
    1.0111  -12.2454    0.0000 C   0  0
    1.0142  -13.0704    0.0000 C   0  0
    1.7303  -13.4802    0.0000 O   0  0
    0.3013  -13.4855    0.0000 C   0  0
   -0.3397  -13.3049    0.0000 C   0  0
   -0.9667  -12.7417    0.0000 C   0  0
   -1.6467  -13.0144    0.0000 C   0  0
   -2.3681  -12.6191    0.0000 C   0  0
   -4.7091  -12.2643    0.0000 O   0  0
   -5.4232  -11.8512    0.0000 C   0  0
   -3.2837   -9.7872    0.0000 O   0  0
 11 12  1  0
  6  1  1  0
 10 13  1  1
  1  2  2  0
 12 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 15 17  1  0
 17 18  1  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21  4  1  0
  2  3  1  0
  2 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
  6 24  1  0
M  END

><pIC50 value against TTDS00090>
6.22914798835786

><pIC50 value against TTDS00270>
5.85387196432176

$$$$

  SciTegic01161211253D

 27 30  0  0  0  0            999 V2000
    3.7471  -19.2797    0.0000 N   0  0
    4.4159  -18.7976    0.0000 C   0  0
    4.1593  -18.0098    0.0000 C   0  0
    3.3349  -18.0098    0.0000 C   0  0
    3.0783  -18.7976    0.0000 C   0  0
    0.1443  -20.2900    0.0000 C   0  0
    0.1431  -21.1169    0.0000 C   0  0
    0.8575  -21.5295    0.0000 C   0  0
    0.8557  -19.8776    0.0000 C   0  0
    1.5705  -20.2864    0.0000 C   0  0
    1.5708  -21.1123    0.0000 C   0  0
    2.3564  -21.3673    0.0000 N   0  0
    2.8416  -20.6990    0.0000 C   0  0
    2.3568  -20.0298    0.0000 C   0  0
    3.6661  -20.6987    0.0000 O   0  0
    2.3618  -19.2055    0.0000 C   0  0
   -0.5712  -21.5285    0.0000 N   0  0
   -1.2848  -21.1158    0.0000 C   0  0
   -1.9991  -21.5274    0.0000 N   0  0
   -1.2841  -20.2913    0.0000 O   0  0
   -2.7127  -21.1146    0.0000 C   0  0
   -2.7073  -20.2891    0.0000 C   0  0
   -3.4201  -19.8764    0.0000 C   0  0
   -4.1354  -20.2881    0.0000 C   0  0
   -4.1334  -21.1169    0.0000 C   0  0
   -3.4200  -21.5259    0.0000 C   0  0
   -4.8496  -19.8763    0.0000 Cl  0  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00090>
8.72124639904717

><pIC50 value against TTDS00270>
8.04575749056067

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.4128   -2.7152    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6963   -2.3019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6992   -1.4713    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4146   -1.0622    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4199   -0.2401    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7050    0.1740    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7071    0.9982    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4234    1.4094    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1389    0.9903    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.1675    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9146   -2.5572    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1276   -2.3023    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1279   -1.4744    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9160   -1.2202    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4001   -1.8918    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1733   -0.4363    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4269    2.2344    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7142    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9980    2.2405    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7178    3.4749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2853    2.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5725    2.2430    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1397    2.6578    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1366    3.4837    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5847    3.8929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2939    3.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0122    3.8815    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8557    2.2481    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5667    1.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2669    2.9633    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4481    1.5308    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.67162039656126

><pIC50 value against TTDS00270>
6.46980030179692

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   11.8361  -22.7041    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8349  -23.5315    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5497  -23.9444    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5479  -22.2914    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2643  -23.5269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2633  -22.7005    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9114  -22.1787    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9168  -24.0432    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7211  -22.3563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7266  -23.8543    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0817  -23.1028    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2318  -21.7091    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0490  -21.8297    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5601  -21.1830    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2551  -20.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4341  -20.2985    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9267  -20.9463    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5455  -21.4664    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7655  -19.7674    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5820  -19.8853    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0924  -19.2371    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8881  -20.6514    0.0000 O   0  0  0  0  0  0           0  0  0
   18.9089  -19.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2120  -20.1226    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0277  -20.2408    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5390  -19.5922    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2288  -18.8231    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4140  -18.7086    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7369  -18.1732    0.0000 C   0  0  3  0  0  0           0  0  0
   21.1417  -17.4542    0.0000 F   0  0  0  0  0  0           0  0  0
   21.4233  -18.6309    0.0000 F   0  0  0  0  0  0           0  0  0
   20.0505  -17.7155    0.0000 F   0  0  0  0  0  0           0  0  0
   19.1049  -17.9437    0.0000 F   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   10.6740  -17.2956    0.0000 C   0  0
   10.6727  -18.1240    0.0000 C   0  0
   11.3864  -18.5373    0.0000 C   0  0
   12.1064  -18.1235    0.0000 C   0  0
   12.1033  -17.2917    0.0000 C   0  0
   11.3844  -16.8824    0.0000 C   0  0
   11.3806  -16.0566    0.0000 N   0  0
   12.0937  -15.6404    0.0000 C   0  0
   12.0899  -14.8146    0.0000 O   0  0
   12.8108  -16.0500    0.0000 N   0  0
   13.5241  -15.6337    0.0000 C   0  0
   14.2382  -16.0443    0.0000 C   0  0
   14.9509  -15.6287    0.0000 C   0  0
   14.9475  -14.8021    0.0000 C   0  0
   14.2255  -14.3927    0.0000 C   0  0
   13.5156  -14.8107    0.0000 C   0  0
   11.3851  -19.3596    0.0000 C   0  0
   12.0516  -20.5176    0.0000 S   0  0
   12.1390  -19.6965    0.0000 C   0  0
   11.2437  -20.6883    0.0000 C   0  0
   10.8365  -19.9745    0.0000 C   0  0
   10.0167  -19.9712    0.0000 C   0  0
    9.6030  -20.6809    0.0000 N   0  0
   10.0151  -21.3955    0.0000 C   0  0
   10.8337  -21.3953    0.0000 N   0  0
    9.6067  -19.2544    0.0000 N   0  0
   15.6678  -16.0387    0.0000 C   0  0
    9.9570  -18.5358    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  2 28  1  0
M  END

><pIC50 value against TTDS00090>
8

><pIC50 value against TTDS00270>
7.57

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
    5.4986   -6.3250    0.0000 C   0  0
    5.4974   -7.1523    0.0000 C   0  0
    6.2122   -7.5652    0.0000 C   0  0
    6.2104   -5.9122    0.0000 C   0  0
    6.9258   -6.3213    0.0000 C   0  0
    6.9246   -7.1544    0.0000 C   0  0
    7.6415   -7.5697    0.0000 C   0  0
    7.6439   -5.9035    0.0000 C   0  0
    7.6439   -5.0785    0.0000 O   0  0
    7.6403   -8.3947    0.0000 C   0  0
    8.3542   -8.8082    0.0000 C   0  0
    9.0692   -8.3967    0.0000 C   0  0
    9.7831   -8.8103    0.0000 C   0  0
   10.4982   -8.3988    0.0000 C   0  0
   10.4994   -7.5738    0.0000 C   0  0
    9.7855   -7.1603    0.0000 C   0  0
    9.7867   -6.3353    0.0000 C   0  0
    9.0728   -5.9217    0.0000 C   0  0  2  0  0  0
    9.0740   -5.0967    0.0000 C   0  0
    8.3577   -6.3332    0.0000 O   0  0
    6.2080   -5.0872    0.0000 O   0  0
    4.7826   -7.5643    0.0000 O   0  0
    4.0685   -7.1512    0.0000 C   0  0
   11.2121   -8.8123    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
 20  8  1  0
 17 18  1  0
  5  4  2  0
 18 19  1  1
  8  9  2  0
 18 20  1  0
  4  1  1  0
  4 21  1  0
  7 10  2  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 14 24  2  0
M  END

><pIC50 value against TTDS00090>
6.48148606012211

><pIC50 value against TTDS00270>
5.88605664769316

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.8223   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8234   -5.1398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1086   -5.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1104   -3.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3950   -4.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3948   -5.1399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3957   -5.3965    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3953   -4.0518    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8853   -4.7278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6796   -4.4706    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6805   -3.6357    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8867   -3.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3488   -4.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3479   -5.7805    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1323   -6.0362    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6180   -5.3693    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1337   -4.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1084   -6.3777    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8227   -6.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8225   -7.6154    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4430   -5.3701    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.0811    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -6.0811    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7388   -6.7962    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5630   -6.7966    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9764   -6.0816    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5594   -5.3647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7366   -5.3679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5373   -6.3781    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2517   -6.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9663   -6.3785    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2515   -7.6158    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6806   -6.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3952   -6.3789    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 32 34  2  0     0  0
 15 16  1  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.95546023960759

><pIC50 value against TTDS00270>
6.20830935097988

$$$$

  SciTegic01161211242D

 29 31  0  0  0  0            999 V2000
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2775    7.4991    0.0000 C   0  0
   -1.2844    5.9982    0.0000 N   0  0
   -1.2919    2.9980    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 N   0  0
    0.0252    8.2443    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    0.0321    9.7451    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 N   0  0
   -0.7121   12.0334    0.0000 S   0  0
    1.2478   10.6018    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -2.3141    8.1035    0.0000 O   0  0
   -2.5853    5.2515    0.0000 C   0  0
    0.0127    5.2449    0.0000 C   0  0
   -2.5891    3.7515    0.0000 C   0  0
    0.0089    3.7449    0.0000 C   0  0
    0.7879   12.0296    0.0000 C   0  0
   -1.1792   10.6080    0.0000 C   0  0
    3.8911    1.5017    0.0000 O   0  0
    3.8911   -1.5017    0.0000 O   0  0
    6.3911    4.5154    0.0000 Cl  0  0
    3.8894    2.7017    0.0000 C   0  0
    3.8894   -2.7017    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  2  5  1  0
  1  6  1  0
  1  7  2  0
  2  8  2  0
  3  9  1  0
  6 10  2  0
  7 11  1  0
  9 12  1  0
 10 13  1  0
 11 13  2  0
  6 14  1  0
 12 16  1  0
  8 17  1  0
 14 17  2  0
  3 18  2  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
 19 21  1  0
  5 22  1  0
 20 22  1  0
 15 23  1  0
 16 23  2  0
 12 24  2  0
 15 24  1  0
 11 25  1  0
 13 26  1  0
 25 28  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00090>
5.15366288787019

><pIC50 value against TTDS00270>
6.09691001300806

$$$$

  SciTegic07061118172D

 37 41  0  0  0  0            999 V2000
    5.9870  -14.6777    0.0000 C   0  0
    5.2727  -15.0872    0.0000 C   0  0
    5.2722  -15.9115    0.0000 C   0  0
    5.9871  -16.3250    0.0000 C   0  0
    6.7040  -15.9082    0.0000 N   0  0
    6.7010  -15.0853    0.0000 C   0  0
    5.9880  -17.1500    0.0000 O   0  0
    4.5553  -16.3252    0.0000 N   0  0
    3.8409  -15.9127    0.0000 C   0  0
    3.1264  -16.3251    0.0000 C   0  0
    3.8410  -15.0877    0.0000 O   0  0
    2.4132  -15.9085    0.0000 C   0  0
    1.6992  -16.3203    0.0000 C   0  0
    1.6987  -17.1462    0.0000 C   0  0
    2.4182  -17.5585    0.0000 C   0  0
    3.1293  -17.1444    0.0000 C   0  0
    0.9848  -17.5596    0.0000 N   0  0
    0.2274  -17.2250    0.0000 C   0  0
   -0.3238  -17.8388    0.0000 C   0  0
    0.0896  -18.5528    0.0000 C   0  0
    0.8963  -18.3801    0.0000 C   0  0  1  0  0  0
    1.5090  -18.9325    0.0000 C   0  0
    1.3370  -19.7394    0.0000 N   0  0
    0.5835  -20.0766    0.0000 C   0  0
    0.6692  -20.8971    0.0000 C   0  0
    1.4761  -21.0692    0.0000 C   0  0
    1.8889  -20.3549    0.0000 C   0  0
    5.9863  -13.8527    0.0000 C   0  0
    6.6997  -13.4417    0.0000 C   0  0
    6.6994  -12.6175    0.0000 C   0  0
    5.9840  -12.2048    0.0000 C   0  0
    5.2675  -12.6224    0.0000 C   0  0
    5.2714  -13.4452    0.0000 C   0  0
    7.4137  -12.2047    0.0000 N   0  0
    8.1283  -12.6169    0.0000 C   0  0
    4.5521  -12.2142    0.0000 C   0  0
    3.8358  -11.8049    0.0000 N   0  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  2  3  2  0
 21 22  1  6
  9 11  2  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
 12 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  1  2  1  0
  1 28  1  0
 13 14  2  0
 28 29  2  0
  4  7  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 10  1  0
 30 34  1  0
  3  8  1  0
 34 35  1  0
 14 17  1  0
 17 18  1  0
 36 37  3  0
 32 36  1  0
M  END

><pIC50 value against TTDS00090>
6.38721614328026

><pIC50 value against TTDS00270>
6.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -2.7378  -19.9652    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0213  -19.5519    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0242  -18.7213    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7396  -18.3122    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7449  -17.4901    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0300  -17.0760    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0321  -16.2518    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7484  -15.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4639  -16.2597    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583  -17.0825    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2396  -19.8072    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4526  -19.5523    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4529  -18.7244    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2410  -18.4702    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7251  -19.1418    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4983  -17.6863    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7519  -15.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0392  -14.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3230  -15.0095    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0428  -13.7751    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6103  -14.5939    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1025  -15.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8147  -14.5922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8116  -13.7663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0903  -13.3571    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6189  -13.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5307  -15.0019    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2417  -15.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9419  -14.2867    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1231  -15.7192    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 27 29  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.89962945488244

><pIC50 value against TTDS00270>
5.58004425151024

$$$$

  SciTegic01091216402D

 27 30  0  0  0  0            999 V2000
    7.7256   -0.0392    0.0000 C   0  0
    8.3877   -0.5297    0.0000 N   0  0
    9.0589   -0.0515    0.0000 N   0  0
    8.8116    0.7346    0.0000 C   0  0
    7.9875    0.7421    0.0000 N   0  0
    9.2167    1.4555    0.0000 N   0  0
   10.0424    1.4651    0.0000 C   0  0
   10.4603    0.7550    0.0000 C   0  0
   11.2852    0.7642    0.0000 C   0  0
   11.6905    1.4846    0.0000 C   0  0
   11.2649    2.1973    0.0000 C   0  0
   10.4414    2.1845    0.0000 C   0  0
    8.3786   -1.3527    0.0000 C   0  0
    7.6580   -1.7583    0.0000 N   0  0
    7.6500   -2.5832    0.0000 C   0  0
    8.3618   -3.0036    0.0000 C   0  0
    9.0831   -2.5930    0.0000 C   0  0
    9.0876   -1.7693    0.0000 C   0  0
    6.9379   -0.2871    0.0000 N   0  0
   12.5163    1.4954    0.0000 C   0  0
   12.9383    0.7856    0.0000 N   0  0
   12.9198    2.2158    0.0000 O   0  0
   12.5302    0.0647    0.0000 C   0  0
   12.9488   -0.6429    0.0000 C   0  0
   13.7748   -0.6365    0.0000 O   0  0
   14.1806    0.0838    0.0000 C   0  0
   13.7603    0.7976    0.0000 C   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 10 20  1  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 20 22  2  0
 21 23  1  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 21 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00090>
7.95860731484177

><pIC50 value against TTDS00270>
7.67778070526608

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.3669  -11.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6505  -10.6102    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6534   -9.7797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3687   -9.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3741   -8.5484    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6592   -8.1344    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6613   -7.3101    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3775   -6.8990    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0931   -7.3180    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0875   -8.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8688  -10.8655    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0818  -10.6107    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0820   -9.7827    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8702   -9.5285    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3543  -10.2002    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1275   -8.7447    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3811   -6.0740    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6684   -5.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9522   -6.0678    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6720   -4.8334    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2395   -5.6522    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5267   -6.0654    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1855   -5.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1824   -4.8246    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5389   -4.4154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2481   -4.8326    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9664   -4.4268    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9016   -6.0603    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.65757731917779

><pIC50 value against TTDS00270>
7.63827216398241

$$$$

  SciTegic01091216402D

 29 32  0  0  0  0            999 V2000
   -3.4897   -0.9392    0.0000 C   0  0
   -2.8282   -1.4292    0.0000 N   0  0
   -2.1576   -0.9515    0.0000 N   0  0
   -2.4048   -0.1661    0.0000 C   0  0
   -3.2280   -0.1586    0.0000 N   0  0
   -2.0000    0.5542    0.0000 N   0  0
   -1.1751    0.5638    0.0000 C   0  0
   -0.7576   -0.1457    0.0000 C   0  0
    0.0666   -0.1365    0.0000 C   0  0
    0.4716    0.5833    0.0000 C   0  0
    0.0464    1.2953    0.0000 C   0  0
   -0.7764    1.2825    0.0000 C   0  0
   -2.8373   -2.2515    0.0000 C   0  0
   -3.5572   -2.6567    0.0000 N   0  0
   -3.5652   -3.4809    0.0000 C   0  0
   -2.8541   -3.9009    0.0000 C   0  0
   -2.1334   -3.4906    0.0000 C   0  0
   -2.1289   -2.6677    0.0000 C   0  0
   -4.2767   -1.1868    0.0000 N   0  0
    1.2965    0.5940    0.0000 O   0  0
    1.6998    1.3138    0.0000 C   0  0
    2.5247    1.3244    0.0000 C   0  0
    2.9279    2.0442    0.0000 C   0  0
    3.7528    2.0549    0.0000 N   0  0
    4.1711    1.3417    0.0000 C   0  0
    4.9924    1.3504    0.0000 C   0  0
    5.3995    2.0684    0.0000 O   0  0
    4.9790    2.7793    0.0000 C   0  0
    4.1514    2.7722    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 10 20  1  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 24 25  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00090>
7.92081875395237

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

  SciTegic07061118172D

 36 40  0  0  0  0            999 V2000
   15.0037   -5.7735    0.0000 C   0  0
   14.2894   -6.1831    0.0000 C   0  0
   14.2888   -7.0073    0.0000 C   0  0
   15.0037   -7.4208    0.0000 C   0  0
   15.7207   -7.0040    0.0000 N   0  0
   15.7177   -6.1812    0.0000 C   0  0
   15.0046   -8.2458    0.0000 O   0  0
   13.5720   -7.4211    0.0000 N   0  0
   12.8576   -7.0085    0.0000 C   0  0
   12.1431   -7.4210    0.0000 C   0  0
   12.8576   -6.1835    0.0000 O   0  0
   11.4299   -7.0043    0.0000 C   0  0
   10.7159   -7.4161    0.0000 C   0  0
   10.7154   -8.2420    0.0000 C   0  0
   11.4348   -8.6544    0.0000 C   0  0
   12.1459   -8.2402    0.0000 C   0  0
   10.0014   -8.6554    0.0000 N   0  0
    9.2441   -8.3208    0.0000 C   0  0
    8.6928   -8.9346    0.0000 C   0  0
    9.1063   -9.6486    0.0000 C   0  0
    9.9130   -9.4759    0.0000 C   0  0  1  0  0  0
   10.5257  -10.0284    0.0000 C   0  0
   10.3537  -10.8352    0.0000 N   0  0
    9.6001  -11.1724    0.0000 C   0  0
    9.6859  -11.9929    0.0000 C   0  0
   10.4928  -12.1650    0.0000 C   0  0
   10.9056  -11.4507    0.0000 C   0  0
   15.0029   -4.9485    0.0000 C   0  0
   15.7164   -4.5375    0.0000 C   0  0
   15.7160   -3.7133    0.0000 C   0  0
   15.0006   -3.3006    0.0000 C   0  0
   14.2842   -3.7182    0.0000 C   0  0
   14.2881   -4.5411    0.0000 C   0  0
   16.4303   -3.3005    0.0000 N   0  0
   17.1450   -3.7127    0.0000 C   0  0
   13.5679   -3.3089    0.0000 F   0  0
 17 18  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  2  3  2  0
 21 22  1  6
  9 11  2  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
 12 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  1  2  1  0
  1 28  1  0
 13 14  2  0
 28 29  2  0
  4  7  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 10  1  0
 30 34  1  0
  3  8  1  0
 34 35  1  0
 14 17  1  0
 32 36  1  0
M  END

><pIC50 value against TTDS00090>
7.09691001300806

><pIC50 value against TTDS00270>
6.39794000867204

$$$$

          11280715242D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583   -6.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -6.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    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 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 32  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 25  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 30  1  0     0  0
 26 12  1  0     0  0
 27 11  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 35  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 38  1  0     0  0
 36 34  1  0     0  0
 37 22  1  0     0  0
 38 26  1  0     0  0
 39 27  1  0     0  0
 40 36  1  0     0  0
 41 37  1  0     0  0
 42 37  1  0     0  0
  9 12  1  0     0  0
 15  8  1  0     0  0
 18  4  1  0     0  0
 25 31  2  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.89279003035213

><pIC50 value against TTDS00270>
7.67778070526608

$$$$

  SciTegic01091216402D

 23 25  0  0  0  0            999 V2000
   13.5017   -1.1653    0.0000 C   0  0
   14.1639   -1.6557    0.0000 N   0  0
   14.8350   -1.1776    0.0000 N   0  0
   14.5876   -0.3915    0.0000 C   0  0
   13.7637   -0.3839    0.0000 N   0  0
   14.9928    0.3295    0.0000 N   0  0
   15.8185    0.3391    0.0000 C   0  0
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   17.0613   -0.3618    0.0000 C   0  0
   17.4667    0.3586    0.0000 C   0  0
   17.0410    1.0713    0.0000 C   0  0
   16.2175    1.0585    0.0000 C   0  0
   17.4474    1.7924    0.0000 O   0  0
   17.0237    2.5012    0.0000 C   0  0
   18.2942    0.3674    0.0000 O   0  0
   18.6978    1.0878    0.0000 C   0  0
   14.1547   -2.4787    0.0000 C   0  0
   13.4341   -2.8843    0.0000 N   0  0
   13.4261   -3.7093    0.0000 C   0  0
   14.1379   -4.1296    0.0000 C   0  0
   14.8593   -3.7190    0.0000 C   0  0
   14.8637   -2.8953    0.0000 C   0  0
   12.7140   -1.4131    0.0000 N   0  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  1  0
 11 13  1  0
  6  7  1  0
  2  3  1  0
 15 16  1  0
 10 15  1  0
  7  8  2  0
  3  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 21 22  2  0
 22 17  1  0
  2 17  1  0
 10 11  1  0
  1 23  1  0
M  END

><pIC50 value against TTDS00090>
8.55284196865778

><pIC50 value against TTDS00270>
8.04575749056067

$$$$

          11290714372D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -3.2734  -11.0462    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5573  -10.6331    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5602   -9.8030    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2752   -9.3942    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7743  -10.8883    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9878  -10.6335    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -9.8061    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7757   -9.5521    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2595  -10.2233    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2796   -8.5731    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5648   -8.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5663   -7.3360    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2819   -6.9245    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9974   -7.3429    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9923   -8.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0328   -8.7686    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2848   -6.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5722   -5.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5752   -4.8607    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8567   -6.0949    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1441   -5.6801    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4296   -6.0936    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2824   -5.6795    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2799   -4.8540    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4406   -4.4446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1497   -4.8610    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
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  4 10  1  0     0  0
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  5  6  1  0     0  0
 13 17  1  0     0  0
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 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.26760624017703

><pIC50 value against TTDS00270>
7.35654732351381

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.7422   -6.7944    0.0000 C   0  0
   -3.7435   -7.6212    0.0000 C   0  0
   -3.0312   -8.0335    0.0000 C   0  0
   -2.3127   -7.6206    0.0000 C   0  0
   -2.3158   -6.7904    0.0000 C   0  0
   -3.0332   -6.3820    0.0000 C   0  0
   -3.0322   -8.8528    0.0000 C   0  0
   -3.0364  -10.5005    0.0000 C   0  0
   -2.3196  -10.0852    0.0000 C   0  0
   -2.3215   -9.2632    0.0000 C   0  0
   -3.0371   -5.5579    0.0000 N   0  0
   -2.3253   -5.1425    0.0000 C   0  0
   -2.3292   -4.3184    0.0000 O   0  0
   -1.6097   -5.5513    0.0000 N   0  0
   -0.8979   -5.1358    0.0000 C   0  0
   -0.1815   -5.5477    0.0000 C   0  0
    0.5297   -5.1330    0.0000 C   0  0
    0.5263   -4.3080    0.0000 C   0  0
   -0.1943   -3.8994    0.0000 C   0  0
   -0.9027   -4.3164    0.0000 C   0  0
   -3.7500  -10.0865    0.0000 C   0  0
   -3.7445   -9.2601    0.0000 C   0  0
   -4.5288   -8.9994    0.0000 C   0  0
   -5.0190   -9.6648    0.0000 N   0  0
   -4.5377  -10.3365    0.0000 N   0  0
   -4.7782   -8.2139    0.0000 N   0  0
   -0.1790   -6.3718    0.0000 F   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
M  END

><pIC50 value against TTDS00090>
6.80410034759077

><pIC50 value against TTDS00270>
7.46852108295774

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   10.8706  -11.0860    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5870  -10.6727    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5841   -9.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8688   -9.4330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8634   -8.6109    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5783   -8.1969    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5762   -7.3726    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8600   -6.9615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1444   -7.3805    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1500   -8.2034    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3687  -10.9280    0.0000 S   0  0  0  0  0  0           0  0  0
   10.1557  -10.6732    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1555   -9.8452    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3673   -9.5910    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8832  -10.2627    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1100   -8.8072    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8564   -6.1365    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5691   -5.7209    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2853   -6.1303    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5655   -4.8959    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9980   -5.7147    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7108   -6.1279    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4230   -5.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4199   -4.8871    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6986   -4.4779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9894   -4.8951    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2711   -4.4893    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1391   -6.1228    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.82390874094432

><pIC50 value against TTDS00270>
6.10237290870956

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
   15.6152   -2.5790    0.0000 N   0  0
   16.2840   -2.0968    0.0000 C   0  0
   16.0274   -1.3090    0.0000 C   0  0
   15.2029   -1.3090    0.0000 C   0  0
   14.9462   -2.0968    0.0000 C   0  0
   12.0120   -3.5894    0.0000 C   0  0
   12.0108   -4.4163    0.0000 C   0  0
   12.7253   -4.8290    0.0000 C   0  0
   12.7234   -3.1770    0.0000 C   0  0
   13.4384   -3.5858    0.0000 C   0  0
   13.4387   -4.4117    0.0000 C   0  0
   14.2243   -4.6667    0.0000 N   0  0
   14.7095   -3.9984    0.0000 C   0  0
   14.2247   -3.3291    0.0000 C   0  0
   15.5341   -3.9981    0.0000 O   0  0
   14.2297   -2.5047    0.0000 C   0  0
   11.2966   -4.8280    0.0000 N   0  0
   10.5828   -4.4152    0.0000 C   0  0
    9.8685   -4.8269    0.0000 N   0  0
   10.5835   -3.5907    0.0000 O   0  0
    9.1548   -4.4140    0.0000 C   0  0
    9.1602   -3.5885    0.0000 C   0  0
    8.4473   -3.1758    0.0000 C   0  0
    7.7320   -3.5875    0.0000 C   0  0
    7.7340   -4.4163    0.0000 C   0  0
    8.4474   -4.8254    0.0000 C   0  0
    7.0177   -3.1757    0.0000 O   0  0
    7.0173   -2.3512    0.0000 C   0  0
   16.4285   -0.5881    0.0000 C   0  0
   14.7184   -0.6418    0.0000 C   0  0
   17.2529   -0.5749    0.0000 O   0  0
   16.0049    0.1193    0.0000 O   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 14 10  1  0
  3 29  1  0
  2  3  2  0
  4 30  1  0
 13 15  2  0
 29 31  1  0
  7  8  1  0
 29 32  2  0
M  END

><pIC50 value against TTDS00090>
9.30102999566398

><pIC50 value against TTDS00270>
8.50863830616573

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.6581  -25.5319    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3745  -25.1185    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3716  -24.2880    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6563  -23.8789    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6509  -23.0567    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3658  -22.6427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3637  -21.8185    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6475  -21.4073    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9319  -21.8264    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375  -22.6492    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1562  -25.3738    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9432  -25.1190    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9430  -24.2911    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1548  -24.0368    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6707  -24.7085    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8975  -23.2530    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6439  -20.5823    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3566  -20.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0728  -20.5761    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3530  -19.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7855  -20.1605    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4983  -20.5737    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2105  -20.1588    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2074  -19.3330    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4861  -18.9237    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7769  -19.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9195  -18.9164    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6363  -19.3249    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3458  -19.7333    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0464  -18.6090    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2318  -20.0439    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 24 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.56863623584101

><pIC50 value against TTDS00270>
6.99139982823808

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.1944  -18.0443    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6903  -17.3851    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3674  -16.6259    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5092  -17.4849    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8633  -15.9668    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6819  -16.0700    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1776  -15.4116    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8548  -14.6515    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0313  -14.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5393  -15.2132    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3469  -19.4484    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3480  -20.2756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333  -20.6885    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6351  -19.0356    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9188  -20.2710    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9198  -19.4447    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2717  -18.9229    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2663  -20.7874    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4622  -19.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4566  -20.5984    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1016  -19.8470    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9515  -18.4535    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1343  -18.5740    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3768  -17.9273    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0717  -17.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7491  -17.0429    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2566  -17.6906    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6376  -18.2107    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7058  -13.7959    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3811  -12.9531    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4425  -13.4246    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9721  -14.1729    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4572  -16.4181    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  3  5  1  0     0  0
 17 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  5  1  0     0  0
 19 21  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13 15  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 14 28  1  0     0  0
 24  1  1  0     0  0
 16 14  2  0     0  0
  9 29  1  0     0  0
 14 11  1  0     0  0
 29 30  1  0     0  0
  2  4  2  0     0  0
 29 31  1  0     0  0
  7  8  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 25 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.86966623150499

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
   13.8944   -6.8541    0.0000 C   0  0
   13.8932   -7.6815    0.0000 C   0  0
   14.6081   -8.0944    0.0000 C   0  0
   14.6063   -6.4414    0.0000 C   0  0
   15.3216   -6.8505    0.0000 C   0  0
   15.3204   -7.6836    0.0000 C   0  0
   16.0373   -8.0988    0.0000 C   0  0
   16.0397   -6.4327    0.0000 C   0  0
   16.0398   -5.6077    0.0000 O   0  0
   16.0361   -8.9238    0.0000 C   0  0
   16.7500   -9.3374    0.0000 C   0  0
   17.4651   -8.9259    0.0000 C   0  0
   18.1790   -9.3394    0.0000 C   0  0
   18.8940   -8.9279    0.0000 C   0  0
   18.8952   -8.1029    0.0000 C   0  0
   18.1813   -7.6894    0.0000 C   0  0
   18.1825   -6.8644    0.0000 C   0  0
   17.4686   -6.4509    0.0000 C   0  0  2  0  0  0
   17.4698   -5.6259    0.0000 C   0  0
   16.7536   -6.8624    0.0000 O   0  0
   14.6038   -5.6164    0.0000 O   0  0
   13.1784   -8.0934    0.0000 O   0  0
   12.4643   -7.6804    0.0000 C   0  0
   19.6079   -9.3415    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
 20  8  1  0
 17 18  1  0
  5  4  2  0
 18 19  1  1
  8  9  2  0
 18 20  1  0
  4  1  1  0
  4 21  1  0
  7 10  1  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 14 24  2  0
M  END

><pIC50 value against TTDS00090>
6.48148606012211

><pIC50 value against TTDS00270>
5.88605664769316

$$$$

          11280715242D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9458   -5.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -4.8500    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 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 30  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 23  1  0     0  0
 23 28  2  0     0  0
 24 12  1  0     0  0
 25 11  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 31  1  0     0  0
 31 24  1  0     0  0
 32 14  1  0     0  0
 33 14  1  0     0  0
 34 22  1  0     0  0
 35 25  1  0     0  0
 36 34  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 32  1  0     0  0
 40 38  1  0     0  0
  9 12  1  0     0  0
 15  8  1  0     0  0
 18  4  1  0     0  0
 40 39  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.15490195998574

><pIC50 value against TTDS00270>
6.95860731484177

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
    6.3902  -20.4833    0.0000 C   0  0
    6.3891  -21.3107    0.0000 N   0  0
    7.1039  -21.7235    0.0000 C   0  0
    7.8203  -21.3102    0.0000 C   0  0
    7.8175  -20.4797    0.0000 C   0  0
    7.1021  -20.0705    0.0000 N   0  0
    7.1037  -22.5485    0.0000 C   0  0
    6.3894  -22.9581    0.0000 C   0  0
    6.3888  -23.7823    0.0000 C   0  0
    7.1037  -24.1958    0.0000 C   0  0
    7.8207  -23.7790    0.0000 N   0  0
    7.8177  -22.9562    0.0000 C   0  0
    7.1046  -25.0208    0.0000 O   0  0
    5.6720  -24.1961    0.0000 N   0  0
    4.9576  -23.7835    0.0000 C   0  0
    4.2431  -24.1960    0.0000 C   0  0
    4.9576  -22.9585    0.0000 O   0  0
    3.5299  -23.7793    0.0000 C   0  0
    2.8159  -24.1911    0.0000 C   0  0
    2.8154  -25.0170    0.0000 C   0  0
    3.5348  -25.4294    0.0000 C   0  0
    4.2459  -25.0152    0.0000 C   0  0
    2.1014  -25.4304    0.0000 N   0  0
    1.3885  -25.0159    0.0000 C   0  0
    0.6767  -25.4258    0.0000 C   0  0
    0.6735  -26.2511    0.0000 C   0  0
    1.3883  -26.6649    0.0000 C   0  0
    2.1064  -26.2534    0.0000 C   0  0
    8.5304  -20.0645    0.0000 N   0  0
    9.2464  -20.4743    0.0000 C   0  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
  5 29  1  0
  9 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00090>
7.69897000433602

><pIC50 value against TTDS00270>
7.08092190762393

$$$$

          11280715182D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.7375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -3.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -1.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.6875    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 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  3  2  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 23  1  0     0  0
 21 10  1  0     0  0
 22 26  1  0     0  0
 23 28  2  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 21  2  0     0  0
 27 12  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
  9 12  1  0     0  0
 14  8  1  0     0  0
 16  4  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDS00090>
7.30102999566398

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -2.4848   -0.7041    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4859   -1.5315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7711   -1.9444    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0547   -1.5310    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0575   -0.7005    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7729   -0.2914    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3446   -0.2853    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3714   -0.6951    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0843   -0.2799    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3745   -1.5201    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7754    0.5336    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2007   -1.9434    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0580    0.9436    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0584    1.7650    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7723    2.1792    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4874    1.7658    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4886    0.9382    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9111   -1.5259    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6238   -1.9343    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6287   -2.7596    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9147   -3.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.7648    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8367   -0.6156    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3864   -0.0004    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9712    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1649    0.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3451   -3.1689    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7717    3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3039    1.4675    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5125    2.2708    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 11 17  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 12 18  1  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
  2  3  1  0     0  0
 12 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  9 23  1  0     0  0
  6 11  1  0     0  0
  5  6  2  0     0  0
  2 12  1  0     0  0
 11 13  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26  9  2  0     0  0
  6  1  1  0     0  0
 20 27  1  0     0  0
  1  2  2  0     0  0
 15 28  1  0     0  0
  5  7  1  0     0  0
 25 29  1  0     0  0
  3  4  2  0     0  0
 29 30  3  0     0  0
M  END

><pIC50 value against TTDS00090>
7.74472749489669

><pIC50 value against TTDS00270>
8.45593195564972

$$$$

          11280715242D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4042   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583   -6.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -6.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11 16  3  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  6  1  0     0  0
 15 33  1  0     0  0
 16 24  1  0     0  0
 17 14  2  0     0  0
 18  3  2  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 10  1  0     0  0
 24 31  2  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27 13  1  0     0  0
 28 12  1  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 36  1  0     0  0
 34 25  1  0     0  0
 35 26  1  0     0  0
 36 38  1  0     0  0
 37 35  1  0     0  0
 38 27  1  0     0  0
 39 28  1  0     0  0
 40 37  1  0     0  0
  9 13  1  0     0  0
 17  8  1  0     0  0
 20  4  1  0     0  0
 24 32  1  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.71896663275227

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

  SciTegic04301217312D

 34 37  0  0  0  0            999 V2000
   -1.2591   -8.5990    0.0000 C   0  0
   -1.2602   -9.4260    0.0000 C   0  0
   -0.5458   -9.8386    0.0000 C   0  0
   -0.5476   -8.1866    0.0000 C   0  0
    0.1722   -9.4231    0.0000 C   0  0
    0.1674   -8.5954    0.0000 C   0  0
    0.8280   -9.9373    0.0000 N   0  0
    1.6382   -9.7443    0.0000 C   0  0
    1.9903   -8.9900    0.0000 C   0  0
    0.8096   -8.0726    0.0000 C   0  0
    1.6257   -8.2441    0.0000 C   0  0
    2.1803   -7.6237    0.0000 C   0  0
    1.9200   -6.8317    0.0000 N   0  0
    1.1000   -6.6635    0.0000 C   0  0
    0.5489   -7.2851    0.0000 N   0  0
    0.8393   -5.8812    0.0000 N   0  0
    0.0315   -5.7158    0.0000 C   0  0
   -0.2239   -4.9334    0.0000 C   0  0
   -1.0308   -4.7679    0.0000 C   0  0
   -1.5788   -5.3851    0.0000 C   0  0
   -1.3142   -6.1706    0.0000 C   0  0
   -0.5080   -6.3324    0.0000 C   0  0
    2.1592  -10.3834    0.0000 S   0  0
   -1.8592   -6.7893    0.0000 C   0  0
   -2.6675   -6.6268    0.0000 C   0  0
   -3.2124   -7.2455    0.0000 C   0  0
   -4.0207   -7.0830    0.0000 N   0  0
   -4.5657   -7.7018    0.0000 C   0  0
   -4.2842   -6.3017    0.0000 C   0  0
    0.3253   -4.3185    0.0000 C   0  0
    1.1325   -4.4865    0.0000 F   0  0
    0.0673   -3.5353    0.0000 F   0  0
    0.9078   -3.7311    0.0000 F   0  0
   -1.9745   -9.8376    0.0000 Cl  0  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
 30 32  1  0
 15 10  1  0
 30 33  1  0
  5  7  1  0
  2 34  1  0
M  END

><pIC50 value against TTDS00090>
5.2518119729938

><pIC50 value against TTDS00270>
5.63827216398241

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -0.9373   -1.9308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9408   -2.7552    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2316   -3.1687    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2295   -1.5175    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2821   -3.0195    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7733   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2807   -1.6666    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4865   -1.9273    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4919   -2.7604    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5980   -2.3397    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0107   -3.0549    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0103   -1.6236    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8261   -1.5380    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6685   -0.8697    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2801   -0.3178    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9983   -0.7288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7069   -0.3193    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7083    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9861    0.9171    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2766    0.5026    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6517   -1.5185    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5603    0.9116    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  9  1  0     0  0
  8  4  1  0     0  0
  4  1  2  0     0  0
  8  9  2  0     0  0
  6  7  2  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  9  5  1  0     0  0
  6 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
 15 14  1  0     0  0
 13 16  1  0     0  0
 12 13  1  0     0  0
 14 12  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  1 21  1  0     0  0
  1  2  1  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.22184874961636

><pIC50 value against TTDS00270>
6.30102999566398

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -3.3473   -9.3129    0.0000 C   0  0
   -3.3486  -10.1406    0.0000 C   0  0
   -2.6356  -10.5535    0.0000 C   0  0
   -1.9164  -10.1400    0.0000 C   0  0
   -1.9194   -9.3090    0.0000 C   0  0
   -2.6376   -8.9002    0.0000 C   0  0
   -2.6366  -11.3735    0.0000 C   0  0
   -2.6408  -13.0229    0.0000 C   0  0
   -1.9233  -12.6072    0.0000 C   0  0
   -1.9252  -11.7843    0.0000 C   0  0
   -2.6414   -8.0753    0.0000 N   0  0
   -1.9290   -7.6594    0.0000 C   0  0
   -1.9329   -6.8344    0.0000 O   0  0
   -1.2126   -8.0686    0.0000 N   0  0
   -0.5000   -7.6528    0.0000 C   0  0
    0.2170   -8.0649    0.0000 C   0  0
    0.9290   -7.6498    0.0000 C   0  0
    0.9256   -6.8239    0.0000 C   0  0
    0.2043   -6.4150    0.0000 C   0  0
   -0.5049   -6.8325    0.0000 C   0  0
   -3.3551  -12.6084    0.0000 C   0  0
   -3.3496  -11.7811    0.0000 C   0  0
   -4.1348  -11.5202    0.0000 C   0  0
   -4.6255  -12.1863    0.0000 N   0  0
   -4.1437  -12.8588    0.0000 N   0  0
   -4.3843  -10.7340    0.0000 N   0  0
    1.6452   -8.0593    0.0000 C   0  0
   -2.6411  -13.8479    0.0000 O   0  0
   -3.3557  -14.2601    0.0000 C   0  0
   -3.3560  -15.0851    0.0000 C   0  0
   -4.0705  -15.4974    0.0000 N   0  0
   -4.0707  -16.3223    0.0000 C   0  0
   -4.7848  -15.0847    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
 12 13  2  0
 28 29  1  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  1  0
  7 22  2  0
 31 32  1  0
 14 15  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00090>
7.13667713987954

><pIC50 value against TTDS00270>
7.18708664335714

$$$$

          11290715552D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -3.9306  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9318  -11.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2169  -11.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2187   -9.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5034  -10.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -11.2399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7066  -11.4921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4395  -10.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4417   -9.7300    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2298   -9.4764    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7145  -10.1475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2261  -10.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2293  -11.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6466  -11.6518    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6563  -12.4711    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3731  -12.8787    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3812  -13.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6716  -14.1217    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9523  -13.7157    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9426  -12.8881    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6808  -14.9466    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2353  -11.8657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0206  -12.1185    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5037  -11.4497    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0169  -10.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -11.4473    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -12.1603    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125  -12.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6221  -12.8754    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4464  -12.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8597  -12.1607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4428  -11.4439    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6199  -11.4471    0.0000 C   0  0  0  0  0  0           0  0  0
 11  5  1  0     0  0
 11 12  2  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 13 22  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  8  9  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 13  1  0     0  0
 10 11  1  0     0  0
 24 26  1  0     0  0
 12  8  1  0     0  0
 26 27  3  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  8 13  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  2 14  1  0     0  0
 30 31  2  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7 12  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.04575749056067

><pIC50 value against TTDS00270>
7.58502665202918

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.9875   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -2.9125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7542   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 17  1  0     0  0
 14  7  1  0     0  0
 15  4  2  0     0  0
 16 11  2  0     0  0
 17 22  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 26  1  0     0  0
 26 19  2  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
  6  5  1  0     0  0
 12 17  1  0     0  0
 10 16  1  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.22914798835786

><pIC50 value against TTDS00270>
6.7

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   14.0039   -3.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7203   -2.7019    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7175   -1.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0021   -1.4622    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9968   -0.6401    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7117   -0.2260    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7096    0.5982    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9933    1.0094    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2777    0.5903    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2833   -0.2325    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5020   -2.9572    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2891   -2.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2888   -1.8744    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5006   -1.6202    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0165   -2.2918    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2434   -0.8363    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9898    1.8344    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7024    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4187    1.8405    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6989    3.0749    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1314    2.2561    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8442    1.8430    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5563    2.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5532    3.0837    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8320    3.4929    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1227    3.0757    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8255    4.3237    0.0000 Cl  0  0  0  0  0  0           0  0  0
   18.2654    3.5002    0.0000 F   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.65757731917779

><pIC50 value against TTDS00270>
7.44369749923271

$$$$

          11280715242D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583   -6.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3875   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    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 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 31  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 36  1  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 29  2  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 32  1  0     0  0
 32 38  1  0     0  0
 33 14  1  0     0  0
 34 14  1  0     0  0
 35 23  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 25  1  0     0  0
 39 26  1  0     0  0
 40 35  1  0     0  0
 41 35  1  0     0  0
  9 12  1  0     0  0
 15  8  1  0     0  0
 18  4  1  0     0  0
 21 37  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.39794000867204

><pIC50 value against TTDS00270>
7.22184874961636

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -4.2866  -15.1877    0.0000 C   0  0
   -4.2878  -16.0153    0.0000 C   0  0
   -3.5750  -16.4281    0.0000 C   0  0
   -2.8557  -16.0147    0.0000 C   0  0
   -2.8589  -15.1838    0.0000 C   0  0
   -3.5770  -14.7749    0.0000 C   0  0
   -3.5760  -17.2482    0.0000 C   0  0
   -3.5802  -18.8975    0.0000 C   0  0
   -2.8627  -18.4817    0.0000 C   0  0
   -2.8646  -17.6590    0.0000 C   0  0
   -3.5808  -13.9500    0.0000 N   0  0
   -2.8683  -13.5342    0.0000 C   0  0
   -2.8722  -12.7093    0.0000 O   0  0
   -2.1521  -13.9434    0.0000 N   0  0
   -1.4395  -13.5275    0.0000 C   0  0
   -0.7225  -13.9398    0.0000 C   0  0
   -0.0106  -13.5247    0.0000 C   0  0
   -0.0140  -12.6989    0.0000 C   0  0
   -0.7353  -12.2899    0.0000 C   0  0
   -1.4443  -12.7073    0.0000 C   0  0
   -4.2944  -18.4830    0.0000 C   0  0
   -4.2889  -17.6558    0.0000 C   0  0
   -5.0739  -17.3949    0.0000 C   0  0
   -5.5647  -18.0609    0.0000 N   0  0
   -5.0828  -18.7332    0.0000 N   0  0
   -5.3236  -16.6086    0.0000 N   0  0
    0.7056  -13.9342    0.0000 C   0  0
    0.7090  -14.7591    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00090>
7.25963731050576

><pIC50 value against TTDS00270>
7.3767507096021

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.3481  -23.3239    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3469  -24.1512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0615  -24.5640    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0597  -22.9113    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7760  -24.1466    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -23.3203    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4229  -22.7987    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4283  -24.6627    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2324  -22.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2379  -24.4739    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5930  -23.7226    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7430  -22.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5601  -22.4497    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0710  -21.8032    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7661  -21.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9453  -20.9189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4380  -21.5665    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0573  -22.0865    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2764  -20.3879    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0927  -20.5058    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6030  -19.8577    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3987  -21.2717    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4193  -19.9757    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7224  -20.7430    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5379  -20.8612    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0491  -20.2127    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7389  -19.4438    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9243  -19.3293    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2469  -18.7940    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.22184874961636

><pIC50 value against TTDS00270>
7.74472749489669

$$$$

  SciTegic01091216402D

 30 33  0  0  0  0            999 V2000
   -3.0983  -20.6241    0.0000 C   0  0
   -2.4367  -21.1143    0.0000 N   0  0
   -1.7661  -20.6365    0.0000 N   0  0
   -2.0133  -19.8511    0.0000 C   0  0
   -2.8365  -19.8435    0.0000 N   0  0
   -1.6084  -19.1307    0.0000 N   0  0
   -0.7835  -19.1211    0.0000 C   0  0
   -0.3659  -19.8306    0.0000 C   0  0
    0.4583  -19.8214    0.0000 C   0  0
    0.8634  -19.1015    0.0000 C   0  0
    0.4380  -18.3896    0.0000 C   0  0
   -0.3847  -18.4023    0.0000 C   0  0
   -2.4458  -21.9365    0.0000 C   0  0
   -3.1659  -22.3418    0.0000 N   0  0
   -3.1739  -23.1660    0.0000 C   0  0
   -2.4626  -23.5861    0.0000 C   0  0
   -1.7418  -23.1757    0.0000 C   0  0
   -1.7374  -22.3529    0.0000 C   0  0
   -3.8853  -20.8718    0.0000 N   0  0
    1.6883  -19.0908    0.0000 C   0  0
    2.1101  -19.8000    0.0000 N   0  0
    2.0916  -18.3711    0.0000 O   0  0
    2.9351  -19.7893    0.0000 C   0  0
    3.3569  -20.4984    0.0000 C   0  0
    4.1818  -20.4877    0.0000 N   0  0
    4.5987  -21.1974    0.0000 C   0  0
    5.4200  -21.1887    0.0000 C   0  0
    5.8272  -20.4707    0.0000 O   0  0
    5.4066  -19.7598    0.0000 C   0  0
    4.5790  -19.7668    0.0000 C   0  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 10 20  1  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 20 22  2  0
 10 11  1  0
 21 23  1  0
  1  2  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
7.63827216398241

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.8267  -13.6322    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5426  -13.2191    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5398  -12.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8249  -11.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1123  -13.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1089  -12.3911    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3199  -12.1384    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8357  -12.8106    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3254  -13.4787    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0620  -11.3552    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8223  -11.1600    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375  -10.7478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5372   -9.9241    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8224   -9.5116    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1063   -9.9289    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1101  -10.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8206   -8.6871    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5337   -8.2732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5319   -7.4487    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2487   -8.6840    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -8.2702    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6769   -8.6827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3896   -8.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3883   -7.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6683   -7.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9586   -7.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6637   -6.2091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0739  -14.2639    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
  9 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDS00270>
8.15490195998574

$$$$

  SciTegic01091216402D

 27 30  0  0  0  0            999 V2000
    5.1191  -17.1909    0.0000 C   0  0
    5.7807  -17.6809    0.0000 N   0  0
    6.4513  -17.2032    0.0000 N   0  0
    6.2042  -16.4177    0.0000 C   0  0
    5.3808  -16.4102    0.0000 N   0  0
    6.6089  -15.6973    0.0000 N   0  0
    7.4340  -15.6877    0.0000 C   0  0
    7.8516  -16.3973    0.0000 C   0  0
    8.6758  -16.3881    0.0000 C   0  0
    9.0808  -15.6682    0.0000 C   0  0
    8.6555  -14.9562    0.0000 C   0  0
    7.8327  -14.9690    0.0000 C   0  0
    5.7716  -18.5033    0.0000 C   0  0
    5.0516  -18.9085    0.0000 N   0  0
    5.0436  -19.7328    0.0000 C   0  0
    5.7548  -20.1529    0.0000 C   0  0
    6.4755  -19.7425    0.0000 C   0  0
    6.4800  -18.9195    0.0000 C   0  0
    4.3320  -17.4385    0.0000 N   0  0
    9.9070  -15.6557    0.0000 C   0  0
   10.4005  -16.3168    0.0000 C   0  0
   11.1819  -16.0517    0.0000 C   0  0
   11.1712  -15.2267    0.0000 N   0  0
   10.3832  -14.9820    0.0000 C   0  0
   11.8323  -14.7330    0.0000 C   0  0
   12.5903  -15.0588    0.0000 C   0  0
   11.7353  -13.9137    0.0000 O   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 10 20  1  0
 11 12  2  0
 23 25  1  0
 12  7  1  0
 25 26  1  0
  4  6  1  0
 25 27  2  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.2914  -18.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0078  -18.4769    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0050  -17.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2896  -17.2372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2843  -16.4151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9992  -16.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9971  -15.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2808  -14.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5652  -15.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5708  -16.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7895  -18.7322    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5766  -18.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5763  -17.6494    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7881  -17.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3040  -18.0668    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5309  -16.6113    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2772  -13.9406    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9899  -13.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7062  -13.9345    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9864  -12.7001    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4189  -13.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1317  -13.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8438  -13.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8407  -12.6913    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1195  -12.2821    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4102  -12.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2931  -19.7129    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0075  -20.1256    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5599  -13.9269    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  1 27  1  0     0  0
  6  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.52287874528034

><pIC50 value against TTDS00270>
7.14266750356873

$$$$

  SciTegic02161213572D

 33 37  0  0  0  0            999 V2000
   21.9478  -18.0021    0.0000 N   0  0
   14.1387  -21.0908    0.0000 C   0  0
   14.1377  -21.9124    0.0000 C   0  0
   14.8400  -22.3188    0.0000 C   0  0
   14.8384  -20.6808    0.0000 C   0  0
   16.3294  -22.1630    0.0000 N   0  0
   16.8065  -21.4991    0.0000 C   0  0
   16.3290  -20.8356    0.0000 C   0  0
   15.5488  -21.0875    0.0000 C   0  0
   15.5490  -21.9116    0.0000 C   0  0
   17.6260  -21.4990    0.0000 O   0  0
   16.5828  -20.0595    0.0000 C   0  0
   17.3786  -19.8874    0.0000 C   0  0
   17.9898  -20.4303    0.0000 C   0  0
   18.6917  -20.0240    0.0000 C   0  0
   18.2903  -17.3068    0.0000 C   0  0
   17.4771  -17.6355    0.0000 C   0  0
   17.2559  -18.4372    0.0000 C   0  0
   19.0292  -17.7398    0.0000 C   0  0
   19.1349  -18.5820    0.0000 C   0  0
   18.5189  -19.2163    0.0000 C   0  0
   17.7114  -19.1402    0.0000 C   0  0
   19.4553  -20.3624    0.0000 C   0  0
   19.9304  -18.8480    0.0000 O   0  0
   13.4154  -20.6732    0.0000 F   0  0
   20.5459  -18.2961    0.0000 C   0  0
   21.3318  -18.5534    0.0000 C   0  0
   22.7564  -18.1728    0.0000 C   0  0  1  0  0  0
   23.1719  -17.4580    0.0000 C   0  0
   22.6206  -16.8420    0.0000 C   0  0
   21.8644  -17.1760    0.0000 C   0  0
   23.0921  -18.9285    0.0000 C   0  0
   23.9144  -19.0156    0.0000 O   0  0
  4 10  2  0
  2  3  2  0
  9  5  2  0
  6  7  1  0
  8  9  1  0
 10  6  1  0
  5  2  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 19 20  2  0
  7 11  2  0
 15 23  1  0
  9 10  1  0
 20 24  1  0
  8 12  2  3
  2 25  1  0
 24 26  1  0
 12 13  1  0
 26 27  1  0
 27  1  1  0
  1 28  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  1  1  0
 15 21  2  0
 28 32  1  1
 22 13  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00090>
7.15490195998574

><pIC50 value against TTDS00270>
7.35654732351381

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
    6.9870   -6.4319    0.0000 C   0  0
    6.2727   -6.8414    0.0000 C   0  0
    6.2722   -7.6656    0.0000 C   0  0
    6.9871   -8.0791    0.0000 C   0  0
    7.7040   -7.6624    0.0000 N   0  0
    7.7010   -6.8395    0.0000 C   0  0
    6.9880   -8.9041    0.0000 O   0  0
    5.5553   -8.0794    0.0000 N   0  0
    4.8409   -7.6669    0.0000 C   0  0
    4.1264   -8.0793    0.0000 C   0  0
    4.8410   -6.8419    0.0000 O   0  0
    3.4132   -7.6627    0.0000 C   0  0
    2.6992   -8.0744    0.0000 C   0  0
    2.6987   -8.9003    0.0000 C   0  0
    3.4182   -9.3127    0.0000 C   0  0
    4.1293   -8.8986    0.0000 C   0  0
    1.9848   -9.3137    0.0000 N   0  0
    1.2274   -8.9791    0.0000 C   0  0
    0.6762   -9.5929    0.0000 C   0  0
    1.0896  -10.3069    0.0000 C   0  0
    1.8963  -10.1343    0.0000 C   0  0  1  0  0  0
    2.5090  -10.6867    0.0000 C   0  0
    2.3370  -11.4936    0.0000 N   0  0
    1.5835  -11.8307    0.0000 C   0  0
    1.6692  -12.6513    0.0000 C   0  0
    2.4761  -12.8233    0.0000 C   0  0
    2.8889  -12.1091    0.0000 C   0  0
    6.9863   -5.6069    0.0000 C   0  0
    7.6997   -5.1959    0.0000 C   0  0
    7.6994   -4.3717    0.0000 C   0  0
    6.9840   -3.9590    0.0000 C   0  0
    6.2675   -4.3765    0.0000 N   0  0
    6.2714   -5.1994    0.0000 C   0  0
    8.4137   -3.9588    0.0000 N   0  0
    9.1283   -4.3710    0.0000 C   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  2  3  2  0
 21 22  1  6
  9 11  2  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
 12 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  1  2  1  0
  1 28  1  0
 13 14  2  0
 28 29  2  0
  4  7  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 10  1  0
 30 34  1  0
  3  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00090>
6.85387196432176

><pIC50 value against TTDS00270>
5.88605664769316

$$$$

  SciTegic01161211253D

 33 37  0  0  0  0            999 V2000
   15.9482  -19.8205    0.0000 N   0  0
   16.6175  -19.3380    0.0000 C   0  0
   16.3607  -18.5498    0.0000 C   0  0
   15.5358  -18.5498    0.0000 C   0  0
   15.2790  -19.3380    0.0000 C   0  0
   12.3433  -20.8314    0.0000 C   0  0
   12.3421  -21.6587    0.0000 C   0  0
   13.0569  -22.0715    0.0000 C   0  0
   13.0550  -20.4186    0.0000 C   0  0
   13.7703  -20.8278    0.0000 C   0  0
   13.7706  -21.6541    0.0000 C   0  0
   14.5567  -21.9093    0.0000 N   0  0
   15.0422  -21.2405    0.0000 C   0  0
   14.5571  -20.5710    0.0000 C   0  0
   15.8671  -21.2402    0.0000 O   0  0
   14.5621  -19.7461    0.0000 C   0  0
   11.6274  -22.0706    0.0000 N   0  0
   10.9133  -21.6575    0.0000 C   0  0
   10.1986  -22.0695    0.0000 N   0  0
   10.9140  -20.8326    0.0000 O   0  0
    9.4845  -21.6564    0.0000 C   0  0
    9.4899  -20.8305    0.0000 C   0  0
    8.7767  -20.4175    0.0000 C   0  0
    8.0610  -20.8295    0.0000 C   0  0
    8.0630  -21.6587    0.0000 C   0  0
    8.7768  -22.0679    0.0000 C   0  0
    7.3463  -20.4174    0.0000 O   0  0
    7.3459  -19.5925    0.0000 C   0  0
    8.0606  -19.1834    0.0000 C   0  0
    8.0605  -18.3593    0.0000 C   0  0
    7.3453  -17.9464    0.0000 C   0  0
    6.6287  -18.3637    0.0000 C   0  0
    6.6324  -19.1864    0.0000 C   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 14 10  1  0
 29 30  1  0
  2  3  2  0
 30 31  2  0
 13 15  2  0
 31 32  1  0
  7  8  1  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00090>
9.09691001300806

><pIC50 value against TTDS00270>
7.79048498545737

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.5806  -22.4541    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5818  -23.2815    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8669  -23.6944    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8687  -22.0414    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1523  -23.2769    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1534  -22.4505    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5052  -21.9287    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4999  -23.7932    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6956  -22.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6900  -23.6043    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3350  -22.8528    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1849  -21.4591    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3676  -21.5797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1434  -20.9330    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1616  -20.1655    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9826  -20.0485    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4900  -20.6963    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8712  -21.2164    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3488  -19.5174    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1653  -19.6353    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6757  -18.9871    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4715  -20.4014    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4923  -19.1051    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7953  -19.8726    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6110  -19.9908    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1223  -19.3422    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8122  -18.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9973  -18.4586    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9390  -19.4590    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7333  -19.6708    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1040  -18.6507    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7773  -20.2680    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.04575749056067

><pIC50 value against TTDS00270>
7.45593195564972

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   10.1809  -15.5164    0.0000 C   0  0
   10.1797  -16.3431    0.0000 C   0  0
   10.8918  -16.7555    0.0000 C   0  0
   11.6105  -16.3426    0.0000 C   0  0
   11.6073  -15.5124    0.0000 C   0  0
   10.8898  -15.1040    0.0000 C   0  0
   10.8908  -17.5748    0.0000 C   0  0
   10.8867  -19.2225    0.0000 C   0  0
   11.6034  -18.8071    0.0000 C   0  0
   11.6016  -17.9852    0.0000 C   0  0
   10.8860  -14.2798    0.0000 N   0  0
   11.5978  -13.8645    0.0000 C   0  0
   11.5940  -13.0404    0.0000 O   0  0
   12.3134  -14.2733    0.0000 N   0  0
   13.0252  -13.8578    0.0000 C   0  0
   13.7415  -14.2696    0.0000 C   0  0
   14.4528  -13.8549    0.0000 C   0  0
   14.4494  -13.0299    0.0000 C   0  0
   13.7288  -12.6214    0.0000 C   0  0
   13.0205  -13.0384    0.0000 C   0  0
   10.1731  -18.8085    0.0000 C   0  0
   10.1786  -17.9820    0.0000 C   0  0
    9.3943  -17.7214    0.0000 C   0  0
    8.9040  -18.3867    0.0000 N   0  0
    9.3854  -19.0584    0.0000 N   0  0
    9.1449  -16.9358    0.0000 N   0  0
   15.1682  -14.2640    0.0000 Br  0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
M  END

><pIC50 value against TTDS00090>
6.97469413473523

><pIC50 value against TTDS00270>
7.16115090926274

$$$$

  SciTegic05061116452D

 26 27  0  0  0  0            999 V2000
   -3.3180    2.0455    0.0000 C   0  0
   -3.3192    1.2233    0.0000 C   0  0
   -2.6088    0.8130    0.0000 C   0  0
   -2.6106    2.4556    0.0000 C   0  0
   -1.8997    2.0491    0.0000 C   0  0
   -1.8963    1.2212    0.0000 C   0  0
   -1.1816    0.8125    0.0000 C   0  0
   -1.1884    2.4682    0.0000 C   0  0
   -0.4691    2.0549    0.0000 O   0  0
   -0.4681    1.2255    0.0000 C   0  0
    0.2468    0.8139    0.0000 C   0  0
    0.2448    2.4729    0.0000 C   0  0  2  0  0  0
    0.9642    2.0568    0.0000 C   0  0
    0.9647    1.2254    0.0000 C   0  0  2  0  0  0
    1.6809    0.8125    0.0000 C   0  0  1  0  0  0
    2.4012    1.2262    0.0000 C   0  0
    2.4009    2.0575    0.0000 C   0  0
    1.6800    2.4752    0.0000 C   0  0
   -2.6130    3.2754    0.0000 O   0  0
   -4.0295    0.8140    0.0000 O   0  0
   -4.7391    1.2244    0.0000 C   0  0
   -1.1930    3.2881    0.0000 O   0  0
    0.2426    3.2927    0.0000 C   0  0
    3.1110    0.8157    0.0000 O   0  0
    1.6802   -0.0074    0.0000 O   0  0
    1.5403    1.8094    0.0000 O   0  0
 13 12  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
  5  8  1  0
  6  7  1  0
  7 10  2  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  9  8  1  0
  4 19  1  0
  5  4  2  0
  2 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
  8 22  2  0
 12 23  1  1
  9 12  1  0
 16 24  2  0
 10 11  1  0
 15 25  1  1
 11 14  1  0
 14 26  1  1
M  END

><pIC50 value against TTDS00090>
8.30980391997149

><pIC50 value against TTDS00270>
8.01772876696043

$$$$

  SciTegic04301217312D

 35 38  0  0  0  0            999 V2000
   33.6461   -0.6911    0.0000 C   0  0
   33.6449   -1.5179    0.0000 C   0  0
   34.3593   -1.9306    0.0000 C   0  0
   34.3575   -0.2787    0.0000 C   0  0
   35.0772   -1.5151    0.0000 C   0  0
   35.0723   -0.6875    0.0000 C   0  0
   35.7329   -2.0292    0.0000 N   0  0
   36.5431   -1.8362    0.0000 C   0  0
   36.8951   -1.0821    0.0000 C   0  0
   35.7146   -0.1647    0.0000 C   0  0
   36.5306   -0.3362    0.0000 C   0  0
   37.0851    0.2841    0.0000 C   0  0
   36.8248    1.0761    0.0000 N   0  0
   36.0048    1.2442    0.0000 C   0  0
   35.4538    0.6227    0.0000 N   0  0
   35.7441    2.0264    0.0000 N   0  0
   34.9365    2.1918    0.0000 C   0  0
   34.6812    2.9741    0.0000 C   0  0
   33.8743    3.1396    0.0000 C   0  0
   33.3264    2.5225    0.0000 C   0  0
   33.5908    1.7371    0.0000 C   0  0
   34.3971    1.5753    0.0000 C   0  0
   37.0639   -2.4753    0.0000 S   0  0
   33.0460    1.1184    0.0000 C   0  0
   32.2378    1.2809    0.0000 C   0  0
   31.6928    0.6622    0.0000 C   0  0
   30.8846    0.8247    0.0000 N   0  0
   30.3398    0.2061    0.0000 C   0  0
   30.6212    1.6060    0.0000 C   0  0
   35.2303    3.5890    0.0000 O   0  0
   36.0374    3.4210    0.0000 C   0  0
   36.5865    4.0360    0.0000 F   0  0
   36.2955    2.6380    0.0000 F   0  0
   36.8578    3.4226    0.0000 F   0  0
   32.9306   -1.9296    0.0000 Cl  0  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 31 33  1  0
  5  7  1  0
 31 34  1  0
 14 16  1  0
  2 35  1  0
M  END

><pIC50 value against TTDS00090>
5.79588001734407

><pIC50 value against TTDS00270>
5.58502665202918

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -4.1913  -22.8994    0.0000 C   0  0
   -4.1926  -23.7261    0.0000 C   0  0
   -3.4803  -24.1386    0.0000 C   0  0
   -2.7617  -23.7257    0.0000 C   0  0
   -2.7648  -22.8953    0.0000 C   0  0
   -3.4823  -22.4869    0.0000 C   0  0
   -3.4814  -24.9580    0.0000 C   0  0
   -3.4856  -26.6058    0.0000 C   0  0
   -2.7687  -26.1904    0.0000 C   0  0
   -2.7705  -25.3683    0.0000 C   0  0
   -3.4862  -21.6627    0.0000 N   0  0
   -2.7743  -21.2473    0.0000 C   0  0
   -2.7781  -20.4231    0.0000 O   0  0
   -2.0585  -21.6560    0.0000 N   0  0
   -1.3467  -21.2406    0.0000 C   0  0
   -0.6304  -21.6524    0.0000 C   0  0
    0.0811  -21.2377    0.0000 C   0  0
    0.0777  -20.4126    0.0000 C   0  0
   -0.6431  -20.0041    0.0000 C   0  0
   -1.3514  -20.4211    0.0000 C   0  0
   -4.1992  -26.1917    0.0000 C   0  0
   -4.1937  -25.3651    0.0000 C   0  0
   -4.9780  -25.1045    0.0000 C   0  0
   -5.4684  -25.7700    0.0000 N   0  0
   -4.9869  -26.4418    0.0000 N   0  0
   -5.2275  -24.3189    0.0000 N   0  0
    0.7965  -21.6467    0.0000 O   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
M  END

><pIC50 value against TTDS00090>
7.58502665202918

><pIC50 value against TTDS00270>
7.31875876262441

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
    6.7612   -0.7911    0.0000 C   0  0
    6.7601   -1.6180    0.0000 C   0  0
    7.4745   -2.0307    0.0000 C   0  0
    7.4727   -0.3787    0.0000 C   0  0
    8.1925   -1.6152    0.0000 C   0  0
    8.1877   -0.7875    0.0000 C   0  0
    8.8483   -2.1293    0.0000 N   0  0
    9.6585   -1.9364    0.0000 C   0  0
   10.0106   -1.1821    0.0000 C   0  0
    8.8299   -0.2646    0.0000 C   0  0
    9.6460   -0.4361    0.0000 C   0  0
   10.2006    0.1842    0.0000 C   0  0
    9.9403    0.9762    0.0000 N   0  0
    9.1202    1.1444    0.0000 C   0  0
    8.5692    0.5228    0.0000 N   0  0
    8.8596    1.9267    0.0000 N   0  0
    8.0518    2.0921    0.0000 C   0  0
    7.7964    2.8745    0.0000 C   0  0
    6.9895    3.0400    0.0000 C   0  0
    6.4415    2.4228    0.0000 C   0  0
    6.7061    1.6373    0.0000 C   0  0
    7.5123    1.4755    0.0000 C   0  0
   10.1795   -2.5755    0.0000 S   0  0
    6.1611    1.0186    0.0000 C   0  0
    5.3528    1.1811    0.0000 C   0  0
    4.8079    0.5624    0.0000 C   0  0
    3.9995    0.7249    0.0000 N   0  0
    3.4546    0.1061    0.0000 C   0  0
    3.7361    1.5062    0.0000 C   0  0
    8.3456    3.4894    0.0000 C   0  0
    6.0457   -2.0297    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00090>
6.14266750356873

><pIC50 value against TTDS00270>
6.79588001734407

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.7500   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0375   -1.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    0.6458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14 13  1  0     0  0
 15  3  2  0     0  0
 16 19  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 22  1  0     0  0
 21 10  1  0     0  0
 22 29  2  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 26  2  0     0  0
 29 27  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  9 12  2  0     0  0
 14  8  2  0     0  0
  4 17  1  0     0  0
 22 28  1  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDS00090>
6.63827216398241

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   12.6664  -25.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3828  -25.1852    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3800  -24.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6646  -23.9455    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6593  -23.1234    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3742  -22.7094    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3721  -21.8851    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6558  -21.4740    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9402  -21.8930    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9458  -22.7159    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1645  -25.4405    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9516  -25.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9513  -24.3577    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1631  -24.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6790  -24.7752    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9059  -23.3197    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6523  -20.6490    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3649  -20.2334    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0812  -20.6428    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3614  -19.4084    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7939  -20.2272    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5067  -20.6404    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2188  -20.2255    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2157  -19.3996    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4945  -18.9904    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7852  -19.4076    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4880  -18.1654    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9349  -20.6353    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.76955107862173

><pIC50 value against TTDS00270>
7.43179827593301

$$$$

          08180812492D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.5952   -2.6843    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3112   -2.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3083   -1.4413    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5934   -1.0323    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5880   -0.2108    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3025    0.2030    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3004    1.0268    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5846    1.4376    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1305    1.0189    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1249    0.1965    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9057   -2.5264    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1192   -2.2718    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1194   -1.4443    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9071   -1.1902    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3909   -1.8615    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1643   -0.4069    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5810    2.2621    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2933    2.6774    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0090    2.2683    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2897    3.5019    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  4  5  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 12  1  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
M  END

><pIC50 value against TTDS00090>
6.20830935097988

><pIC50 value against TTDS00270>
5.35232368675913

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   10.8713   -1.3901    0.0000 C   0  0
   10.8700   -2.2184    0.0000 C   0  0
   11.5837   -2.6317    0.0000 C   0  0
   12.3037   -2.2180    0.0000 C   0  0
   12.3005   -1.3860    0.0000 C   0  0
   11.5817   -0.9769    0.0000 C   0  0
   11.5778   -0.1511    0.0000 N   0  0
   12.2910    0.2651    0.0000 C   0  0
   12.2872    1.0909    0.0000 O   0  0
   13.0081   -0.1443    0.0000 N   0  0
   13.7213    0.2718    0.0000 C   0  0
   14.4355   -0.1387    0.0000 C   0  0
   15.1482    0.2768    0.0000 C   0  0
   15.1448    1.1035    0.0000 C   0  0
   14.4226    1.5128    0.0000 C   0  0
   13.7129    1.0950    0.0000 C   0  0
   11.5823   -3.4540    0.0000 C   0  0
   12.2490   -4.6121    0.0000 S   0  0
   12.3363   -3.7909    0.0000 C   0  0
   11.4409   -4.7827    0.0000 C   0  0
   11.0338   -4.0689    0.0000 C   0  0
   10.2140   -4.0656    0.0000 C   0  0
    9.8003   -4.7754    0.0000 N   0  0
   10.2125   -5.4898    0.0000 C   0  0
   11.0310   -5.4896    0.0000 N   0  0
    9.8040   -3.3488    0.0000 N   0  0
   15.8651   -0.1331    0.0000 C   0  0
   10.1558   -0.9777    0.0000 Cl  0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  1 28  1  0
M  END

><pIC50 value against TTDS00090>
6.15490195998574

><pIC50 value against TTDS00270>
7.27

$$$$

  SciTegic01161211222D

 31 34  0  0  0  0            999 V2000
   -3.8008   -0.7653    0.0000 C   0  0
   -3.8021   -1.5929    0.0000 C   0  0
   -3.0892   -2.0057    0.0000 C   0  0
   -2.3699   -1.5923    0.0000 C   0  0
   -2.3730   -0.7613    0.0000 C   0  0
   -3.0912   -0.3525    0.0000 C   0  0
   -3.0902   -2.8257    0.0000 C   0  0
   -3.0943   -4.4750    0.0000 C   0  0
   -2.3769   -4.0593    0.0000 C   0  0
   -2.3787   -3.2366    0.0000 C   0  0
   -3.0950    0.4724    0.0000 N   0  0
   -2.3826    0.8882    0.0000 C   0  0
   -2.3864    1.7131    0.0000 O   0  0
   -1.6662    0.4790    0.0000 N   0  0
   -0.9537    0.8949    0.0000 C   0  0
   -0.2367    0.4826    0.0000 C   0  0
    0.4753    0.8977    0.0000 C   0  0
    0.4719    1.7235    0.0000 C   0  0
   -0.2495    2.1325    0.0000 C   0  0
   -0.9586    1.7151    0.0000 C   0  0
   -3.8086   -4.0606    0.0000 C   0  0
   -3.8031   -3.2334    0.0000 C   0  0
   -4.5882   -2.9725    0.0000 C   0  0
   -5.0789   -3.6385    0.0000 N   0  0
   -4.5971   -4.3108    0.0000 N   0  0
   -4.8378   -2.1862    0.0000 N   0  0
   -0.2342   -0.3423    0.0000 F   0  0
   -0.2563    2.9574    0.0000 C   0  0
    0.4547    3.3757    0.0000 F   0  0
   -0.9741    3.3639    0.0000 F   0  0
   -0.2612    3.7855    0.0000 F   0  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
 12 13  2  0
 28 29  1  0
  1  2  2  0
 28 30  1  0
 12 14  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00090>
6.56863623584101

><pIC50 value against TTDS00270>
6.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   14.3664  -18.8694    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0828  -18.4560    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0800  -17.6255    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3646  -17.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3593  -16.3942    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0742  -15.9802    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0721  -15.1560    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3558  -14.7448    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6402  -15.1639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6458  -15.9867    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8645  -18.7113    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6516  -18.4565    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6513  -17.6286    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8631  -17.3743    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3790  -18.0460    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6059  -16.5905    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3523  -13.9198    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0649  -13.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7812  -13.9136    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0614  -12.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4939  -13.4980    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2067  -13.9112    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9188  -13.4963    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9157  -12.6705    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1945  -12.2612    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4852  -12.6785    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7669  -12.2727    0.0000 F   0  0  0  0  0  0           0  0  0
   18.6349  -13.9061    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3662  -19.6944    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.21467016498923

><pIC50 value against TTDS00270>
7.19382002601611

$$$$

  SciTegic01161211253D

 27 30  0  0  0  0            999 V2000
   14.7277  -14.6254    0.0000 N   0  0
   15.3965  -14.1432    0.0000 C   0  0
   15.1398  -13.3554    0.0000 C   0  0
   14.3154  -13.3554    0.0000 C   0  0
   14.0587  -14.1432    0.0000 C   0  0
   11.1247  -15.6357    0.0000 C   0  0
   11.1235  -16.4625    0.0000 C   0  0
   11.8379  -16.8751    0.0000 C   0  0
   11.8361  -15.2231    0.0000 C   0  0
   12.5510  -15.6321    0.0000 C   0  0
   12.5513  -16.4579    0.0000 C   0  0
   13.3369  -16.7129    0.0000 N   0  0
   13.8221  -16.0446    0.0000 C   0  0
   13.3373  -15.3754    0.0000 C   0  0
   14.6466  -16.0443    0.0000 O   0  0
   13.3423  -14.5510    0.0000 C   0  0
   10.4092  -16.8742    0.0000 N   0  0
    9.6955  -16.4613    0.0000 C   0  0
    8.9812  -16.8731    0.0000 N   0  0
    9.6962  -15.6369    0.0000 O   0  0
    8.2675  -16.4602    0.0000 C   0  0
    8.2729  -15.6348    0.0000 C   0  0
    7.5601  -15.2220    0.0000 C   0  0
    6.8448  -15.6338    0.0000 C   0  0
    6.8468  -16.4625    0.0000 C   0  0
    7.5602  -16.8715    0.0000 C   0  0
    6.1305  -15.2219    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00090>
9.04575749056067

><pIC50 value against TTDS00270>
7.84163750790475

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.7831  -25.5027    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4995  -25.0894    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4966  -24.2588    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7813  -23.8497    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7759  -23.0276    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4908  -22.6135    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4887  -21.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7725  -21.3781    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0569  -21.7972    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625  -22.6200    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7188  -25.3447    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0682  -25.0898    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0680  -24.2619    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7202  -24.0077    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2043  -24.6793    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9775  -23.2238    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7689  -20.5531    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4816  -20.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1978  -20.5470    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4780  -19.3126    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9105  -20.1314    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6233  -20.5445    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3355  -20.1297    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3324  -19.3038    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6111  -18.8946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9019  -19.3118    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0445  -18.8873    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDS00270>
8.15490195998574

$$$$

          11290715552D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   10.8277  -16.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8266  -16.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5414  -17.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5396  -15.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2550  -16.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2599  -16.9524    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0517  -17.2046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3188  -16.2703    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3166  -15.4425    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5286  -15.1889    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0438  -15.8600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5322  -16.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9876  -16.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9936  -17.5782    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7789  -17.8310    0.0000 S   0  0  0  0  0  0           0  0  0
   16.2621  -17.1622    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7752  -16.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0870  -17.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9083  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -17.8728    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7333  -18.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -19.3017    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -20.0162    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9083  -20.0162    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1132  -15.7126    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3988  -16.1253    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6479  -15.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0960  -16.4048    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5087  -17.1192    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3156  -16.9474    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
 11  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 11 12  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  3  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  8  9  2  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  1 26  1  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
  8 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.1497  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8662  -10.6019    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8633   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1479   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1426   -8.5401    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8575   -8.1260    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8554   -7.3018    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1391   -6.8906    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4236   -7.3097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -8.1325    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3521  -10.8572    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4349  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4346   -9.7744    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3535   -9.5202    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8376  -10.1918    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6108   -8.7363    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1356   -6.0656    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8483   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5645   -6.0595    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8447   -4.8251    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2772   -5.6439    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9900   -6.0570    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7022   -5.6422    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6991   -4.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9778   -4.4071    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2686   -4.8243    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9713   -3.5821    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4112   -4.3998    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1280   -4.8082    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.09691001300806

><pIC50 value against TTDS00270>
7.61978875828839

$$$$

  SciTegic01091216402D

 23 25  0  0  0  0            999 V2000
    5.8489   -9.1808    0.0000 C   0  0
    6.5110   -9.6714    0.0000 N   0  0
    7.1822   -9.1932    0.0000 N   0  0
    6.9349   -8.4071    0.0000 C   0  0
    6.1108   -8.3995    0.0000 N   0  0
    7.3400   -7.6862    0.0000 N   0  0
    8.1657   -7.6766    0.0000 C   0  0
    8.5836   -8.3866    0.0000 C   0  0
    9.4085   -8.3774    0.0000 C   0  0
    9.8138   -7.6569    0.0000 C   0  0
    9.3882   -6.9444    0.0000 C   0  0
    8.5647   -6.9571    0.0000 C   0  0
    6.5019  -10.4943    0.0000 C   0  0
    5.7813  -10.8999    0.0000 N   0  0
    5.7733  -11.7248    0.0000 C   0  0
    6.4851  -12.1452    0.0000 C   0  0
    7.2064  -11.7345    0.0000 C   0  0
    7.2109  -10.9110    0.0000 C   0  0
    5.0612   -9.4287    0.0000 N   0  0
    9.7902   -6.2230    0.0000 N   0  0
   10.6158   -6.2105    0.0000 C   0  0
   11.0179   -5.4893    0.0000 C   0  0
   11.0395   -6.9194    0.0000 O   0  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
M  END

><pIC50 value against TTDS00090>
8.04575749056067

><pIC50 value against TTDS00270>
6.74472749489669

$$$$

          11280715442D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -0.2708   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292    3.6708    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4417   -0.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4417    1.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7000   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750    2.4458    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.5833   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5292    3.3708    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8625    4.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2917    1.2000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4208   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8583   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2958   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5958   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0167   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7 26  1  0     0  0
  8 12  2  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11 28  1  0     0  0
 12 22  1  0     0  0
 13  2  2  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18  9  1  0     0  0
 19  3  1  0     0  0
 20 35  1  0     0  0
 21 18  2  0     0  0
 22 15  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 12  1  0     0  0
 28 27  2  0     0  0
 29  5  1  0     0  0
 30  5  1  0     0  0
 31  5  1  0     0  0
 32  8  1  0     0  0
 33 17  1  0     0  0
 34 16  1  0     0  0
 35 36  1  0     0  0
 36 33  1  0     0  0
 37 20  1  0     0  0
 38 20  1  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 41 37  1  0     0  0
 42 40  1  0     0  0
 14 17  1  0     0  0
 13 21  1  0     0  0
 25  7  1  0     0  0
 41 42  1  0     0  0
  4 11  2  0     0  0
M  END

><pIC50 value against TTDS00090>
5.16941133131486

><pIC50 value against TTDS00270>
6.10237290870956

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
   11.5162  -16.5961    0.0000 C   0  0
   11.5149  -17.4236    0.0000 C   0  0
   12.2279  -17.8365    0.0000 C   0  0
   12.9472  -17.4232    0.0000 C   0  0
   12.9441  -16.5920    0.0000 C   0  0
   12.2259  -16.1832    0.0000 C   0  0
   12.2221  -15.3583    0.0000 N   0  0
   12.9345  -14.9425    0.0000 C   0  0
   12.9307  -14.1175    0.0000 O   0  0
   13.6510  -15.3515    0.0000 N   0  0
   14.3635  -14.9357    0.0000 C   0  0
   15.0770  -15.3459    0.0000 C   0  0
   15.7890  -14.9308    0.0000 C   0  0
   15.7856  -14.1049    0.0000 C   0  0
   15.0642  -13.6960    0.0000 C   0  0
   14.3551  -14.1134    0.0000 C   0  0
   16.5052  -15.3403    0.0000 C   0  0
   12.2265  -18.6615    0.0000 C   0  0
   12.2227  -20.3060    0.0000 C   0  0
   12.9403  -19.8903    0.0000 C   0  0
   12.9384  -19.0674    0.0000 C   0  0
   11.5084  -19.8915    0.0000 C   0  0
   11.5093  -19.0642    0.0000 C   0  0
   10.7227  -18.8077    0.0000 C   0  0
   10.2356  -19.4765    0.0000 N   0  0
   10.7213  -20.1463    0.0000 N   0  0
   10.4687  -18.0228    0.0000 N   0  0
   12.2224  -21.1310    0.0000 O   0  0
   11.5079  -21.5433    0.0000 C   0  0
   11.5075  -22.3683    0.0000 C   0  0
   10.7930  -22.7805    0.0000 O   0  0
   10.7926  -23.6055    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
M  END

><pIC50 value against TTDS00090>
7.46852108295774

><pIC50 value against TTDS00270>
7.49485002168009

$$$$

  SciTegic01161211232D

 36 40  0  0  0  0            999 V2000
   12.0933   -8.6300    0.0000 C   0  0
   12.0920   -9.4576    0.0000 C   0  0
   12.8050   -9.8704    0.0000 C   0  0
   13.5243   -9.4571    0.0000 C   0  0
   13.5212   -8.6261    0.0000 C   0  0
   12.8030   -8.2172    0.0000 C   0  0
   12.8040  -10.6906    0.0000 C   0  0
   12.7998  -12.3399    0.0000 C   0  0
   13.5173  -11.9242    0.0000 C   0  0
   13.5155  -11.1014    0.0000 C   0  0
   12.7992   -7.3922    0.0000 N   0  0
   13.5116   -6.9765    0.0000 C   0  0
   13.5078   -6.1515    0.0000 O   0  0
   14.2280   -7.3856    0.0000 N   0  0
   14.9406   -6.9697    0.0000 C   0  0
   15.6576   -7.3820    0.0000 C   0  0
   16.3696   -6.9669    0.0000 C   0  0
   16.3662   -6.1410    0.0000 C   0  0
   15.6449   -5.7321    0.0000 C   0  0
   14.9357   -6.1495    0.0000 C   0  0
   12.0855  -11.9255    0.0000 C   0  0
   12.0910  -11.0982    0.0000 C   0  0
   11.3059  -10.8373    0.0000 C   0  0
   10.8152  -11.5033    0.0000 N   0  0
   11.2970  -12.1757    0.0000 N   0  0
   11.0563  -10.0509    0.0000 N   0  0
   17.0858   -7.3764    0.0000 C   0  0
   12.7995  -13.1649    0.0000 O   0  0
   12.0850  -13.5772    0.0000 C   0  0
   12.0846  -14.4021    0.0000 C   0  0
   11.3702  -14.8138    0.0000 N   0  0
   10.5850  -14.5744    0.0000 C   0  0
   10.1110  -15.2496    0.0000 C   0  0
   10.6066  -15.9092    0.0000 C   0  0
   11.3869  -15.6413    0.0000 C   0  0
   10.3166  -13.7943    0.0000 O   0  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
 12 13  2  0
 28 29  1  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  1  0
 31 32  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 21  8  2  0
 32 36  2  0
M  END

><pIC50 value against TTDS00090>
7.82390874094432

><pIC50 value against TTDS00270>
7.27572413039921

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.2706  -17.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9870  -17.1019    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9841  -16.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2688  -15.8622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2634  -15.0401    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9783  -14.6260    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9762  -13.8018    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2600  -13.3906    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5444  -13.8097    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500  -14.6325    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7687  -17.3572    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5557  -17.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5555  -16.2744    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7673  -16.0202    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2832  -16.6918    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5100  -15.2363    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2564  -12.5656    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9691  -12.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6853  -12.5595    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9655  -11.3251    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3980  -12.1439    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1108  -12.5570    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8230  -12.1422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8199  -11.3163    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0986  -10.9071    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3894  -11.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5320  -10.8998    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

  SciTegic07061118172D

 26 28  0  0  0  0            999 V2000
    6.2569   -7.8875    0.0000 C   0  0
    6.2557   -8.7148    0.0000 C   0  0
    6.9706   -9.1277    0.0000 C   0  0
    7.6870   -8.7144    0.0000 C   0  0
    7.6841   -7.8838    0.0000 C   0  0
    6.9688   -7.4747    0.0000 N   0  0
    6.9704   -9.9527    0.0000 C   0  0
    6.2560  -10.3622    0.0000 C   0  0
    6.2555  -11.1865    0.0000 C   0  0
    6.9704  -11.6000    0.0000 C   0  0
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    6.9713  -12.4250    0.0000 O   0  0
    5.5387  -11.6002    0.0000 N   0  0
    4.8242  -11.1877    0.0000 C   0  0
    4.1097  -11.6001    0.0000 C   0  0
    4.8243  -10.3627    0.0000 O   0  0
    3.3966  -11.1835    0.0000 C   0  0
    2.6826  -11.5953    0.0000 C   0  0
    2.6820  -12.4212    0.0000 C   0  0
    3.4015  -12.8335    0.0000 C   0  0
    4.1126  -12.4194    0.0000 C   0  0
    1.9681  -12.8346    0.0000 C   0  0
    1.2531  -12.4230    0.0000 C   0  0
    1.9691  -13.6596    0.0000 C   0  0
    1.2500  -13.2417    0.0000 C   0  0
  6  1  1  0
 10 13  2  0
  1  2  2  0
  9 14  1  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
 12  7  2  0
 23 26  1  0
M  END

><pIC50 value against TTDS00090>
7.95860731484177

><pIC50 value against TTDS00270>
7.56863623584101

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   -4.0663  -16.8093    0.0000 C   0  0
   -4.0676  -17.6377    0.0000 C   0  0
   -3.3539  -18.0510    0.0000 C   0  0
   -2.6339  -17.6372    0.0000 C   0  0
   -2.6370  -16.8053    0.0000 C   0  0
   -3.3559  -16.3962    0.0000 C   0  0
   -3.3597  -15.5704    0.0000 N   0  0
   -2.6466  -15.1541    0.0000 C   0  0
   -2.6504  -14.3283    0.0000 O   0  0
   -1.9295  -15.5637    0.0000 N   0  0
   -1.2162  -15.1475    0.0000 C   0  0
   -0.5021  -15.5579    0.0000 C   0  0
    0.2106  -15.1424    0.0000 C   0  0
    0.2072  -14.3158    0.0000 C   0  0
   -0.5149  -13.9065    0.0000 C   0  0
   -1.2247  -14.3243    0.0000 C   0  0
   -3.3552  -18.8733    0.0000 C   0  0
   -2.6887  -20.0313    0.0000 S   0  0
   -2.6013  -19.2102    0.0000 C   0  0
   -3.4966  -20.2019    0.0000 C   0  0
   -3.9038  -19.4882    0.0000 C   0  0
   -4.7236  -19.4849    0.0000 C   0  0
   -5.1373  -20.1947    0.0000 N   0  0
   -4.7252  -20.9092    0.0000 C   0  0
   -3.9066  -20.9089    0.0000 N   0  0
   -5.1336  -18.7681    0.0000 N   0  0
    0.9275  -15.5523    0.0000 C   0  0
   -4.7817  -16.3971    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  1 28  1  0
M  END

><pIC50 value against TTDS00090>
7.17392519729917

><pIC50 value against TTDS00270>
7.42021640338319

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.9333  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -15.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583  -15.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -14.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -16.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458  -15.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2625  -12.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -15.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0083  -12.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7667  -14.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125  -12.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250  -13.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375  -12.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917  -15.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  1  2  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19  6  2  0  0  0  0 
 20 13  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 14  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24  9  1  0  0  0  0 
 25 20  2  0  0  0  0 
 26 30  1  0  0  0  0 
 27 14  1  0  0  0  0 
 28 24  1  0  0  0  0 
 29 23  1  0  0  0  0 
 30 28  1  0  0  0  0 
 31 17  1  0  0  0  0 
 32 17  2  0  0  0  0 
 33 26  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 31  2  0  0  0  0 
 37 36  1  0  0  0  0 
 37 35  2  0  0  0  0 
 12 21  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
6

><pIC50 value against TTDS00270>
6

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.0140  -23.0461    0.0000 C   0  0
    2.0127  -23.8732    0.0000 C   0  0
    2.7253  -24.2859    0.0000 C   0  0
    3.4442  -23.8727    0.0000 C   0  0
    3.4411  -23.0420    0.0000 C   0  0
    2.7233  -22.6335    0.0000 C   0  0
    2.7243  -25.1056    0.0000 C   0  0
    2.7201  -26.7540    0.0000 C   0  0
    3.4373  -26.3386    0.0000 C   0  0
    3.4354  -25.5161    0.0000 C   0  0
    2.7195  -21.8089    0.0000 N   0  0
    3.4315  -21.3934    0.0000 C   0  0
    3.4277  -20.5688    0.0000 O   0  0
    4.1476  -21.8022    0.0000 N   0  0
    4.8598  -21.3867    0.0000 C   0  0
    5.5765  -21.7987    0.0000 C   0  0
    6.2881  -21.3838    0.0000 C   0  0
    6.2847  -20.5584    0.0000 C   0  0
    5.5637  -20.1496    0.0000 C   0  0
    4.8549  -20.5668    0.0000 C   0  0
    2.0062  -26.3398    0.0000 C   0  0
    2.0117  -25.5129    0.0000 C   0  0
    1.2269  -25.2521    0.0000 C   0  0
    0.7365  -25.9179    0.0000 N   0  0
    1.2180  -26.5900    0.0000 N   0  0
    0.9775  -24.4663    0.0000 N   0  0
    5.5790  -22.6233    0.0000 F   0  0
    5.5569  -19.3251    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
7.79588001734407

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   22.1194  -20.1083    0.0000 C   0  0
   22.1182  -20.9357    0.0000 C   0  0
   22.8331  -21.3485    0.0000 C   0  0
   23.5495  -20.9352    0.0000 N   0  0
   23.5466  -20.1047    0.0000 C   0  0
   22.8313  -19.6955    0.0000 C   0  0
   22.8329  -22.1735    0.0000 C   0  0
   22.1185  -22.5831    0.0000 C   0  0
   22.1180  -23.4073    0.0000 C   0  0
   22.8329  -23.8208    0.0000 C   0  0
   23.5498  -23.4040    0.0000 N   0  0
   23.5469  -22.5812    0.0000 C   0  0
   22.8338  -24.6458    0.0000 O   0  0
   21.4012  -23.8211    0.0000 N   0  0
   20.6867  -23.4085    0.0000 C   0  0
   19.9722  -23.8210    0.0000 C   0  0
   20.6868  -22.5835    0.0000 O   0  0
   19.2591  -23.4043    0.0000 C   0  0
   18.5451  -23.8161    0.0000 C   0  0
   18.5445  -24.6420    0.0000 C   0  0
   19.2640  -25.0544    0.0000 C   0  0
   19.9751  -24.6402    0.0000 C   0  0
   17.8306  -25.0554    0.0000 N   0  0
   17.1177  -24.6409    0.0000 C   0  0
   16.4059  -25.0508    0.0000 C   0  0
   16.4027  -25.8761    0.0000 C   0  0
   17.1175  -26.2899    0.0000 C   0  0
   17.8356  -25.8784    0.0000 C   0  0
   24.2596  -19.6895    0.0000 N   0  0
   24.9756  -20.0993    0.0000 C   0  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
  5 29  1  0
  9 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00090>
7.16115090926274

><pIC50 value against TTDS00270>
6.82973828460504

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
    0.3662   -6.3110    0.0000 C   0  0
   -0.3481   -6.7206    0.0000 C   0  0
   -0.3487   -7.5448    0.0000 C   0  0
    0.3662   -7.9583    0.0000 C   0  0
    1.0832   -7.5415    0.0000 N   0  0
    1.0802   -6.7187    0.0000 C   0  0
    0.3671   -8.7833    0.0000 O   0  0
   -1.0655   -7.9586    0.0000 N   0  0
   -1.7799   -7.5460    0.0000 C   0  0
   -2.4944   -7.9585    0.0000 C   0  0
   -1.7799   -6.7210    0.0000 O   0  0
   -3.2076   -7.5418    0.0000 C   0  0
   -3.9216   -7.9536    0.0000 C   0  0
   -3.9221   -8.7795    0.0000 C   0  0
   -3.2027   -9.1919    0.0000 C   0  0
   -2.4916   -8.7777    0.0000 C   0  0
   -4.6361   -9.1929    0.0000 N   0  0
   -5.3934   -8.8583    0.0000 C   0  0
   -5.9447   -9.4721    0.0000 C   0  0
   -5.5312  -10.1861    0.0000 C   0  0
   -4.7245  -10.0134    0.0000 C   0  0  1  0  0  0
   -4.1118  -10.5659    0.0000 C   0  0
   -4.2838  -11.3727    0.0000 N   0  0
   -5.0374  -11.7099    0.0000 C   0  0
   -4.9516  -12.5304    0.0000 C   0  0
   -4.1447  -12.7025    0.0000 C   0  0
   -3.7319  -11.9882    0.0000 C   0  0
    0.3654   -5.4860    0.0000 C   0  0
    1.0789   -5.0750    0.0000 N   0  0
    1.0785   -4.2508    0.0000 C   0  0
    0.3631   -3.8381    0.0000 C   0  0
   -0.3533   -4.2557    0.0000 N   0  0
   -0.3494   -5.0786    0.0000 C   0  0
    1.7928   -3.8380    0.0000 N   0  0
    2.5075   -4.2502    0.0000 C   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  2  3  2  0
 21 22  1  6
  9 11  2  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
 12 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  1  2  1  0
  1 28  1  0
 13 14  2  0
 28 29  2  0
  4  7  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 10  1  0
 30 34  1  0
  3  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00090>
7.69897000433602

><pIC50 value against TTDS00270>
6.69897000433602

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00090>
5.48784946307797

><pIC50 value against TTDS00270>
6.1249387366083

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3764  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628  -15.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463  -15.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492  -14.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -13.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988  -13.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632  -12.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696  -12.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722  -12.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312  -15.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826  -15.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977  -15.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234  -16.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195  -15.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911  -15.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227  -16.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898  -16.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390  -17.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  2  0  0  0  0 
  6  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
6.92081875395237

$$$$

          11280715242D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    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 16  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  3  2  0     0  0
 16 19  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22 27  2  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 32  1  0     0  0
 30 21  1  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
 33 23  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 30  1  0     0  0
  9 12  1  0     0  0
  8 14  1  0     0  0
  4 17  1  0     0  0
 22 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.34678748622466

><pIC50 value against TTDS00270>
6.72124639904717

$$$$

  SciTegic          2D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
   10.3968    1.8061    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7945    3.0042    0.0000 N   0  0
    6.4948    4.9544    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   11.6927    3.7581    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   12.9787   10.5129    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   10.3784   10.5069    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
   11.6845    8.2610    0.0000 N   0  0
    6.4946    3.7544    0.0000 C   0  0
   11.6904    5.2581    0.0000 C   0  0
   10.3902    6.0061    0.0000 C   0  0
    9.0923    5.2541    0.0000 C   0  0
    9.0946    3.7540    0.0000 C   0  0
   10.3949    3.0061    0.0000 C   0  0
    9.0817    9.7528    0.0000 C   0  0
   11.6798    9.7610    0.0000 C   0  0
   10.3878    7.5068    0.0000 C   0  0
    9.0864    8.2529    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    3.8990    0.7525    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
   14.0190    9.9147    0.0000 C   0  0
  1  2  1  0
  1  4  1  0
 11  2  1  0
 28  2  1  0
 20  3  2  0
  4  7  1  0
 15  5  1  0
 19  5  1  0
 15  6  2  0
  7  9  1  0
 16  8  1  0
 20  8  1  0
  9 11  1  0
 22 10  1  0
 30 10  1  0
 21 12  2  0
 22 12  1  0
 25 13  2  0
 29 13  1  0
 22 14  2  0
 23 14  1  0
 25 15  1  0
 16 17  2  0
 18 17  1  0
 23 17  1  0
 18 19  2  0
 19 20  1  0
 21 24  1  0
 23 24  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
8

$$$$

  SciTegic01091216402D

 26 29  0  0  0  0            999 V2000
   15.0190   -8.2197    0.0000 C   0  0
   15.6817   -8.7107    0.0000 N   0  0
   16.3534   -8.2321    0.0000 N   0  0
   16.1059   -7.4454    0.0000 C   0  0
   15.2812   -7.4378    0.0000 N   0  0
   16.5113   -6.7239    0.0000 N   0  0
   17.3377   -6.7143    0.0000 C   0  0
   17.7559   -7.4250    0.0000 C   0  0
   18.5815   -7.4157    0.0000 C   0  0
   18.9871   -6.6947    0.0000 C   0  0
   18.5611   -5.9815    0.0000 C   0  0
   17.7369   -5.9943    0.0000 C   0  0
   15.6726   -9.5344    0.0000 C   0  0
   14.9514   -9.9402    0.0000 N   0  0
   14.9434  -10.7658    0.0000 C   0  0
   15.6557  -11.1865    0.0000 C   0  0
   16.3776  -10.7756    0.0000 C   0  0
   16.3822   -9.9513    0.0000 C   0  0
   14.2307   -8.4677    0.0000 N   0  0
   19.8118   -6.6826    0.0000 C   0  0
   20.2330   -7.3947    0.0000 C   0  0
   21.0557   -7.3861    0.0000 C   0  0
   21.4635   -6.6669    0.0000 N   0  0
   21.0422   -5.9548    0.0000 C   0  0
   20.2132   -5.9619    0.0000 C   0  0
   22.2899   -6.6593    0.0000 C   0  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 20  1  0
 12  7  1  0
 23 26  1  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDS00270>
12

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 12  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18  9  1  1
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  6
  4 30  1  0
  6 30  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00090>
9.76955107862173

><pIC50 value against TTDS00270>
9

$$$$

  SciTegic01161211232D

 25 28  0  0  0  0            999 V2000
    2.8489    0.4446    0.0000 C   0  0
    2.8477   -0.3830    0.0000 C   0  0
    3.5606   -0.7958    0.0000 C   0  0
    4.2799   -0.3824    0.0000 C   0  0
    4.2767    0.4485    0.0000 C   0  0
    3.5586    0.8574    0.0000 C   0  0
    3.5596   -1.6158    0.0000 C   0  0
    3.5554   -3.2651    0.0000 C   0  0
    4.2729   -2.8494    0.0000 C   0  0
    4.2710   -2.0267    0.0000 C   0  0
    3.5547    1.6823    0.0000 N   0  0
    4.2672    2.0980    0.0000 C   0  0
    4.2634    2.9230    0.0000 O   0  0
    4.9835    1.6889    0.0000 N   0  0
    5.6963    2.1052    0.0000 C   0  0
    2.8411   -2.8506    0.0000 C   0  0
    2.8466   -2.0235    0.0000 C   0  0
    2.0616   -1.7626    0.0000 C   0  0
    1.5709   -2.4286    0.0000 N   0  0
    2.0527   -3.1009    0.0000 N   0  0
    1.8120   -0.9763    0.0000 N   0  0
    6.4808    1.8633    0.0000 C   0  0
    6.9545    2.5387    0.0000 S   0  0
    6.4587    3.1979    0.0000 C   0  0
    5.6785    2.9300    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 17  2  0
 14 15  1  0
 16 17  1  0
  3  4  2  0
 16  8  2  0
  8  9  1  0
  4  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  9 10  2  0
 18 21  1  0
 15 22  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
7.3767507096021

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.7122   -9.8569    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4287   -9.4435    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4258   -8.6130    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7104   -8.2039    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7051   -7.3817    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4200   -6.9677    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4179   -6.1435    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7016   -5.7323    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9861   -6.1514    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.9742    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2104   -9.6988    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9974   -9.4440    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9971   -8.6161    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2090   -8.3618    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7249   -9.0335    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9517   -7.5780    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6981   -4.9073    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4108   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1270   -4.9011    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4072   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8397   -4.4855    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5525   -4.8987    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2647   -4.4838    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2616   -3.6580    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5403   -3.2487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8311   -3.6660    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9833   -4.8945    0.0000 N   0  3  0  0  0  0           0  0  0
   11.6962   -4.4793    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9864   -5.7195    0.0000 O   0  5  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 27 28  2  0     0  0
 27 29  1  0     0  0
 23 27  1  0     0  0
M  CHG  2  27   1  29  -1
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  SciTegic04301217312D

 32 35  0  0  0  0            999 V2000
   24.2276   -0.6620    0.0000 C   0  0
   24.2264   -1.4888    0.0000 C   0  0
   24.9408   -1.9014    0.0000 C   0  0
   24.9390   -0.2495    0.0000 C   0  0
   25.6587   -1.4859    0.0000 C   0  0
   25.6538   -0.6583    0.0000 C   0  0
   26.3145   -2.0000    0.0000 N   0  0
   27.1246   -1.8071    0.0000 C   0  0
   27.4767   -1.0529    0.0000 C   0  0
   26.2961   -0.1355    0.0000 C   0  0
   27.1121   -0.3070    0.0000 C   0  0
   27.6666    0.3133    0.0000 C   0  0
   27.4063    1.1052    0.0000 N   0  0
   26.5863    1.2734    0.0000 C   0  0
   26.0354    0.6517    0.0000 N   0  0
   26.3257    2.0556    0.0000 N   0  0
   25.5180    2.2209    0.0000 C   0  0
   25.2627    3.0032    0.0000 C   0  0
   24.4559    3.1688    0.0000 C   0  0
   23.9079    2.5516    0.0000 C   0  0
   24.1724    1.7663    0.0000 C   0  0
   24.9786    1.6045    0.0000 C   0  0
   27.6454   -2.4461    0.0000 S   0  0
   23.6275    1.1476    0.0000 C   0  0
   22.8193    1.3101    0.0000 C   0  0
   22.2744    0.6914    0.0000 C   0  0
   21.4661    0.8539    0.0000 N   0  0
   20.9213    0.2351    0.0000 C   0  0
   21.2027    1.6351    0.0000 C   0  0
   25.8118    3.6182    0.0000 O   0  0
   26.6190    3.4501    0.0000 C   0  0
   23.5121   -1.9005    0.0000 Cl  0  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
  2 32  1  0
M  END

><pIC50 value against TTDS00090>
6.22914798835786

><pIC50 value against TTDS00270>
5.95860731484178

$$$$

          08180812482D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.6264   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6276   -1.1523    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0872   -1.5652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8037   -1.1519    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8008   -0.3213    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0854    0.0878    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5188   -1.5632    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2326   -1.1496    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9444   -1.5614    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9367    0.0886    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2263   -0.3267    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6569   -0.3226    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6539   -1.1456    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3611   -1.5574    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0759   -1.1508    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0789   -0.3278    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3671    0.0886    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3690    0.9136    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7953    0.0814    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7992    0.9064    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5079   -0.3344    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3570   -2.3824    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6416   -2.7890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6371   -3.6132    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0699   -2.7939    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0689   -3.6168    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3506   -4.0309    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5224   -4.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3471   -4.9294    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6848   -4.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3410    0.0874    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0525   -0.3219    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7668    0.0911    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4762   -0.3147    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4817   -1.1359    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7717   -1.5496    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0561   -1.1422    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1984   -1.5446    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 16 19  1  0     0  0
  9 13  1  0     0  0
 19 20  2  0     0  0
  4  5  1  0     0  0
 19 21  1  0     0  0
 12 10  1  0     0  0
 14 22  1  0     0  0
  2  3  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
 24 27  2  0     0  0
 11  8  1  0     0  0
 26 25  2  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  4  7  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
  3  4  2  0     0  0
  1 31  1  0     0  0
  7  8  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00090>
9

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

          11280715452D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   -0.2333   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    1.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4792    0.1208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2333   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9458   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    3.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6708   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458    3.0208    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.5333   -1.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    1.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3833   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -1.1292    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 18  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15 31  1  0     0  0
 16 13  2  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 23  2  0     0  0
 22 26  2  0     0  0
 23 22  1  0     0  0
 24 10  1  0     0  0
 25 29  2  0     0  0
 26 30  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 32  1  0     0  0
 32 27  1  0     0  0
 33 15  1  0     0  0
 34 15  1  0     0  0
 35 21  1  0     0  0
 36 23  1  0     0  0
 37 28  1  0     0  0
 38 33  1  0     0  0
 39 34  1  0     0  0
 40 41  1  0     0  0
 41 36  2  0     0  0
 42 39  1  0     0  0
  9 12  1  0     0  0
  8 16  1  0     0  0
 17  4  1  0     0  0
 38 42  1  0     0  0
 25 22  1  0     0  0
 35 40  2  0     0  0
M  END

><pIC50 value against TTDS00090>
5.49620931694282

><pIC50 value against TTDS00270>
7

$$$$

          08180812492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    5.5123   -5.1361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2287   -4.7227    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2258   -3.8922    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5105   -3.4831    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5051   -2.6609    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2200   -2.2469    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2179   -1.4227    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5017   -1.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7861   -1.4306    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.2534    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0104   -4.9780    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7974   -4.7232    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7972   -3.8953    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0090   -3.6410    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5249   -4.3127    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7517   -2.8572    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4981   -0.1865    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2108    0.2291    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9270   -0.1803    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2072    1.0541    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6397    0.2353    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3525   -0.1779    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0647    0.2370    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0616    1.0628    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3403    1.4721    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6311    1.0548    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9128    1.4606    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7808   -0.1728    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5121   -5.9611    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2264   -6.3737    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2262   -7.1987    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9406   -7.6114    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9350   -8.4340    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6453   -8.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3623   -8.4378    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3645   -7.6118    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6497   -7.1946    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
 29 30  1  0     0  0
  8 17  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.46852108295774

><pIC50 value against TTDS00270>
7.14874165128093

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00090>
8.79588001734407

><pIC50 value against TTDS00270>
7.24412514432751

$$$$

  SciTegic02101214292D

 28 32  0  0  0  0            999 V2000
    4.2340   -0.9745    0.0000 C   0  0
    4.2328   -1.8014    0.0000 C   0  0
    4.9472   -2.2141    0.0000 N   0  0
    4.9454   -0.5619    0.0000 C   0  0
    5.6604   -0.9708    0.0000 C   0  0
    5.6607   -1.8015    0.0000 C   0  0
    6.4507   -2.0580    0.0000 N   0  0
    6.9389   -1.3858    0.0000 C   0  0
    6.4503   -0.7139    0.0000 C   0  0
    3.5202   -2.2134    0.0000 C   0  0
    2.8062   -1.7989    0.0000 C   0  0
    2.0922   -2.2099    0.0000 C   0  0
    2.0911   -3.0354    0.0000 C   0  0
    2.8100   -3.4481    0.0000 C   0  0
    3.5209   -3.0347    0.0000 C   0  0
    1.3772   -3.4481    0.0000 O   0  0
    6.7047    0.0689    0.0000 C   0  0
    7.5126    0.2395    0.0000 C   0  0
    7.7672    1.0230    0.0000 C   0  0
    7.2150    1.6365    0.0000 C   0  0
    6.4049    1.4614    0.0000 C   0  0
    6.1540    0.6781    0.0000 C   0  0
    7.4685    2.4212    0.0000 N   0  0
    8.2781    2.5910    0.0000 C   0  0
    8.5324    3.3716    0.0000 C   0  0
    7.9826    3.9866    0.0000 N   0  0
    7.1750    3.8155    0.0000 C   0  0
    6.9171    3.0295    0.0000 C   0  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  5  4  2  0
 13 16  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  2  0
 22 17  1  0
  9 17  1  0
 10 11  2  0
 20 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00090>
6.95467702121334

><pIC50 value against TTDS00270>
5.95585237912128

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -4.0503  -10.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3338   -9.6269    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3367   -8.7963    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0521   -8.3872    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0574   -7.5651    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3425   -7.1510    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3446   -6.3268    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0609   -5.9156    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7764   -6.3347    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7708   -7.1575    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5521   -9.8822    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7651   -9.6273    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7654   -8.7994    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5535   -8.5452    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0457   -9.2168    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8108   -7.7613    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0644   -5.0906    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3517   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6355   -5.0845    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3553   -3.8501    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9228   -4.6689    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2100   -5.0820    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4978   -4.6672    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5009   -3.8413    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2222   -3.4321    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9314   -3.8493    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2182   -5.0769    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.85387196432176

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.5348   -2.3416    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5359   -3.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8211   -3.5819    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8229   -1.9289    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1065   -3.1644    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1075   -2.3380    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4594   -1.8162    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4540   -3.6807    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6498   -1.9938    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6442   -3.4918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2892   -2.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1391   -1.3466    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3218   -1.4672    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1893   -0.8205    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1158   -0.0530    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9367    0.0640    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4442   -0.5838    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8254   -1.1039    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3947    0.5951    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2112    0.4772    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7216    1.1254    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5173   -0.2889    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5381    1.0074    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8411    0.2399    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6569    0.1217    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1682    0.7703    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8580    1.5394    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0431    1.6539    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3661    2.1893    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7708    2.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0525    1.7316    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6797    2.6470    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9848    0.6535    0.0000 F   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 26 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.15490195998574

><pIC50 value against TTDS00270>
7.65757731917779

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.7500   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    2.3000    0.0000 N   0  3  0  0  0  0           0  0  0
    0.9000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0375   -1.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    0.6458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667    1.8958    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500    3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 14  1  0     0  0
  4  5  1  0     0  0
  5 20  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13 12  1  0     0  0
 14 25  1  0     0  0
 15  7  2  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
 18  3  2  0     0  0
 19  4  2  0     0  0
 20 23  1  0     0  0
 21 22  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 28  1  0     0  0
 25 29  2  0     0  0
 26 11  1  0     0  0
 27 12  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 13  1  0     0  0
 31 30  1  0     0  0
 32 27  1  0     0  0
 10 13  2  0     0  0
  9 17  2  0     0  0
 21  5  1  0     0  0
 14 24  2  0     0  0
M  CHG  2   3   1  16  -1
M  END

><pIC50 value against TTDS00090>
5.48148606012211

><pIC50 value against TTDS00270>
6.4089353929735

$$$$

  SciTegic01161211222D

 17 19  0  0  0  0            999 V2000
   -2.7473   -8.7315    0.0000 C   0  0
   -2.7486   -9.5578    0.0000 C   0  0
   -2.0367   -9.9701    0.0000 C   0  0
   -1.3185   -9.5574    0.0000 C   0  0
   -1.3217   -8.7275    0.0000 C   0  0
   -2.0387   -8.3194    0.0000 C   0  0
   -2.0426   -7.4956    0.0000 N   0  0
   -2.0381  -10.7938    0.0000 C   0  0
   -2.0420  -12.4358    0.0000 C   0  0
   -1.3255  -12.0208    0.0000 C   0  0
   -1.3273  -11.1991    0.0000 C   0  0
   -2.7552  -12.0220    0.0000 C   0  0
   -2.7543  -11.1959    0.0000 C   0  0
   -3.5396  -10.9398    0.0000 C   0  0
   -4.0260  -11.6076    0.0000 N   0  0
   -3.5411  -12.2763    0.0000 N   0  0
   -3.7933  -10.1561    0.0000 N   0  0
  8 13  2  0
 12  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
 11  8  1  0
 12 13  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  3  8  1  0
 14 17  1  0
M  END

><pIC50 value against TTDS00090>
7.36653154442041

><pIC50 value against TTDS00270>
5.1331221856625

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
    7.6736    3.2917    0.0000 N   0  0
    7.6724    2.4643    0.0000 C   0  0
    8.3872    2.0515    0.0000 C   0  0
    9.1037    2.4648    0.0000 N   0  0
    9.1008    3.2953    0.0000 C   0  0
    8.3854    3.7045    0.0000 C   0  0
    8.3870    1.2265    0.0000 C   0  0
    7.6727    0.8169    0.0000 C   0  0
    7.6722   -0.0073    0.0000 C   0  0
    8.3871   -0.4208    0.0000 C   0  0
    9.1040   -0.0040    0.0000 N   0  0
    9.1010    0.8188    0.0000 C   0  0
    8.3880   -1.2458    0.0000 O   0  0
    6.9553   -0.4211    0.0000 N   0  0
    6.2409   -0.0085    0.0000 C   0  0
    5.5264   -0.4210    0.0000 C   0  0
    6.2410    0.8165    0.0000 O   0  0
    4.8132   -0.0043    0.0000 C   0  0
    4.0992   -0.4161    0.0000 C   0  0
    4.0987   -1.2420    0.0000 C   0  0
    4.8182   -1.6544    0.0000 C   0  0
    5.5293   -1.2402    0.0000 C   0  0
    3.3848   -1.6554    0.0000 N   0  0
    2.6719   -1.2409    0.0000 C   0  0
    1.9601   -1.6508    0.0000 C   0  0
    1.9568   -2.4761    0.0000 C   0  0
    2.6717   -2.8899    0.0000 C   0  0
    3.3897   -2.4784    0.0000 C   0  0
    9.8137    3.7105    0.0000 N   0  0
   10.5297    3.3007    0.0000 C   0  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
  5 29  1  0
  9 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00090>
6.95860731484177

><pIC50 value against TTDS00270>
6.80966830182971

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.8044  -27.1777    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0880  -26.7644    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0909  -25.9338    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8062  -25.5247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8116  -24.7026    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0967  -24.2885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0988  -23.4643    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8150  -23.0531    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5306  -23.4722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5250  -24.2950    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3063  -27.0197    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5193  -26.7648    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5195  -25.9369    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3077  -25.6827    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7918  -26.3543    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5650  -24.8988    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8186  -22.2281    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1059  -21.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3897  -22.2220    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1095  -20.9876    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6770  -21.8064    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9642  -22.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2520  -21.8047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2551  -20.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9764  -20.5696    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6856  -20.9868    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4039  -20.5810    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4641  -22.2144    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8046  -28.0027    0.0000 F   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.7619538968712

><pIC50 value against TTDS00270>
6.66554624884907

$$$$

  SciTegic01161211262D

 28 31  0  0  0  0            999 V2000
   11.0016  -23.1149    0.0000 C   0  0
   11.0003  -23.9420    0.0000 C   0  0
   11.7129  -24.3547    0.0000 C   0  0
   12.4318  -23.9415    0.0000 C   0  0
   12.4287  -23.1108    0.0000 C   0  0
   11.7109  -22.7023    0.0000 C   0  0
   11.7119  -25.1744    0.0000 C   0  0
   11.7077  -26.8228    0.0000 C   0  0
   12.4249  -26.4074    0.0000 C   0  0
   12.4230  -25.5849    0.0000 C   0  0
   11.7071  -21.8777    0.0000 N   0  0
   12.4192  -21.4622    0.0000 C   0  0
   12.4153  -20.6376    0.0000 O   0  0
   13.1352  -21.8710    0.0000 N   0  0
   13.8474  -21.4555    0.0000 C   0  0
   14.5641  -21.8675    0.0000 C   0  0
   15.2757  -21.4526    0.0000 C   0  0
   15.2723  -20.6272    0.0000 C   0  0
   14.5513  -20.2184    0.0000 C   0  0
   13.8426  -20.6356    0.0000 C   0  0
   10.9938  -26.4086    0.0000 C   0  0
   10.9993  -25.5817    0.0000 C   0  0
   10.2145  -25.3210    0.0000 C   0  0
    9.7241  -25.9868    0.0000 N   0  0
   10.2056  -26.6588    0.0000 N   0  0
    9.9651  -24.5351    0.0000 N   0  0
   15.9916  -21.8618    0.0000 F   0  0
   15.9839  -20.2106    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
 18 28  1  0
M  END

><pIC50 value against TTDS00090>
7.32790214206428

><pIC50 value against TTDS00270>
7.3767507096021

$$$$

  SciTegic01091216402D

 26 29  0  0  0  0            999 V2000
   -4.1102  -20.7667    0.0000 C   0  0
   -3.4481  -21.2572    0.0000 N   0  0
   -2.7769  -20.7791    0.0000 N   0  0
   -3.0242  -19.9929    0.0000 C   0  0
   -3.8483  -19.9853    0.0000 N   0  0
   -2.6191  -19.2720    0.0000 N   0  0
   -1.7934  -19.2624    0.0000 C   0  0
   -1.3755  -19.9724    0.0000 C   0  0
   -0.5505  -19.9632    0.0000 C   0  0
   -0.1452  -19.2428    0.0000 C   0  0
   -0.5708  -18.5302    0.0000 C   0  0
   -1.3944  -18.5429    0.0000 C   0  0
   -3.4572  -22.0802    0.0000 C   0  0
   -4.1778  -22.4857    0.0000 N   0  0
   -4.1858  -23.3107    0.0000 C   0  0
   -3.4740  -23.7311    0.0000 C   0  0
   -2.7526  -23.3204    0.0000 C   0  0
   -2.7481  -22.4969    0.0000 C   0  0
   -4.8979  -21.0145    0.0000 N   0  0
   -0.1330  -20.6713    0.0000 N   0  0
   -0.5401  -21.3908    0.0000 C   0  0
   -0.1228  -22.0992    0.0000 C   0  0
    0.7032  -22.0943    0.0000 O   0  0
    1.1103  -21.3747    0.0000 C   0  0
    0.6913  -20.6601    0.0000 C   0  0
   -1.8189  -17.8347    0.0000 F   0  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 20  1  0
 12  7  1  0
 12 26  1  0
M  END

><pIC50 value against TTDS00090>
7.92081875395237

><pIC50 value against TTDS00270>
7.43179827593301

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.1361  -16.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1349  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8497  -17.9235    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8479  -16.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5633  -16.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5636  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3540  -17.7673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3536  -16.4227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8436  -17.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6379  -16.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6388  -16.0065    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8451  -15.7478    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3071  -17.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3063  -18.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0906  -18.4071    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5763  -17.7401    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0920  -17.0722    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8499  -18.7485    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1356  -19.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4210  -18.7489    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1358  -19.9862    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4013  -17.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2250  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0500  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4625  -18.4520    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2875  -18.4520    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6971  -19.1671    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5214  -19.1674    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9347  -18.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5178  -17.7356    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6949  -17.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7066  -19.1616    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9921  -18.7493    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.8153085691824

><pIC50 value against TTDS00270>
6.75696195131371

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -3.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
 10 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 13 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 10  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
6.17457388223218

><pIC50 value against TTDS00270>
6.39040559077478

$$$$

          11280715442D 1   1.00000     0.00000     0

 44 48  0     0  0            999 V2000
   -0.1000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    3.9833    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6167    1.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167   -0.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    2.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250    2.7458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1000    2.7458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1125   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3375    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    4.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7000    3.6708    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0250    4.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    3.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2500   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4083   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1125   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8208   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5417   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 15  1  0     0  0
  6 22  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 30  1  0     0  0
 13  8  1  0     0  0
 14 13  3  0     0  0
 15 31  1  0     0  0
 16  9  1  0     0  0
 17 16  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20 10  2  0     0  0
 21 36  1  0     0  0
 22 25  1  0     0  0
 23 24  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 32  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 30 26  2  0     0  0
 31 33  2  0     0  0
 32 18  1  0     0  0
 33 26  1  0     0  0
 34 17  1  0     0  0
 35 16  1  0     0  0
 36 37  1  0     0  0
 37 40  1  0     0  0
 38 21  1  0     0  0
 39 21  1  0     0  0
 40 34  1  0     0  0
 41 35  1  0     0  0
 42 38  1  0     0  0
 43 39  1  0     0  0
 44 43  1  0     0  0
 11 17  1  0     0  0
  8 20  1  0     0  0
 23  6  1  0     0  0
 42 44  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDS00090>
7.39794000867204

><pIC50 value against TTDS00270>
7.69897000433602

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
8.52287874528034

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    1.4789  -17.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1953  -17.1352    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1925  -16.3047    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4771  -15.8955    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4718  -15.0734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1867  -14.6594    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1846  -13.8351    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4683  -13.4240    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7527  -13.8430    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7583  -14.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0230  -17.3905    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7641  -17.1357    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7638  -16.3077    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0244  -16.0535    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5085  -16.7252    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2816  -15.2697    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4648  -12.5990    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1774  -12.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8937  -12.5928    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1739  -11.3584    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6064  -12.1772    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3192  -12.5904    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0313  -12.1755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0282  -11.3496    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3070  -10.9404    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5977  -11.3576    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7474  -12.5853    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.22184874961636

><pIC50 value against TTDS00270>
8

$$$$

          11290714372D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -3.3128   -3.7277    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5963   -3.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5992   -2.4838    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3146   -2.0747    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8146   -3.5697    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0276   -3.3148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0279   -2.4869    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8160   -2.2327    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3001   -2.9043    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3190   -1.2531    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6038   -0.8396    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6053   -0.0153    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3213    0.3964    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0372   -0.0222    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0321   -0.8450    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0733   -1.4488    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3242    1.2214    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6112    1.6364    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6142    2.4614    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8953    1.2265    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1823    1.6416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4674    1.2278    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2451    1.6422    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2426    2.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4784    2.8778    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1879    2.4611    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9608    1.2319    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3130   -4.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0275   -4.9650    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7408   -4.5540    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4532   -4.9628    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4577   -5.7881    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7435   -6.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0248   -5.7925    0.0000 C   0  0  0  0  0  0           0  0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
  1 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.34678748622466

><pIC50 value against TTDS00270>
6.39794000867204

$$$$

  SciTegic01161211232D

 27 30  0  0  0  0            999 V2000
    2.5715  -15.5850    0.0000 C   0  0
    2.5703  -16.4118    0.0000 C   0  0
    3.2824  -16.8242    0.0000 C   0  0
    4.0011  -16.4112    0.0000 C   0  0
    3.9979  -15.5811    0.0000 C   0  0
    3.2804  -15.1726    0.0000 C   0  0
    3.2814  -17.6435    0.0000 C   0  0
    3.2773  -19.2912    0.0000 C   0  0
    3.9940  -18.8758    0.0000 C   0  0
    3.9922  -18.0539    0.0000 C   0  0
    3.2766  -14.3485    0.0000 N   0  0
    3.9884  -13.9332    0.0000 C   0  0
    3.9846  -13.1090    0.0000 O   0  0
    4.7040  -14.3419    0.0000 N   0  0
    5.4158  -13.9265    0.0000 C   0  0
    6.1321  -14.3383    0.0000 C   0  0
    6.8434  -13.9236    0.0000 C   0  0
    6.8400  -13.0986    0.0000 C   0  0
    6.1194  -12.6901    0.0000 C   0  0
    5.4111  -13.1071    0.0000 C   0  0
    2.5637  -18.8771    0.0000 C   0  0
    2.5692  -18.0507    0.0000 C   0  0
    1.7849  -17.7901    0.0000 C   0  0
    1.2946  -18.4554    0.0000 N   0  0
    1.7760  -19.1271    0.0000 N   0  0
    1.5355  -17.0045    0.0000 N   0  0
    7.5589  -14.3327    0.0000 Cl  0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
7.88605664769316

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   14.7944    3.2167    0.0000 N   0  0
   14.7932    2.3893    0.0000 C   0  0
   15.5081    1.9765    0.0000 C   0  0
   16.2245    2.3898    0.0000 C   0  0
   16.2216    3.2203    0.0000 C   0  0
   15.5063    3.6295    0.0000 C   0  0
   15.5079    1.1515    0.0000 C   0  0
   14.7935    0.7419    0.0000 C   0  0
   14.7930   -0.0823    0.0000 C   0  0
   15.5079   -0.4958    0.0000 C   0  0
   16.2248   -0.0790    0.0000 N   0  0
   16.2219    0.7438    0.0000 C   0  0
   15.5088   -1.3208    0.0000 O   0  0
   14.0762   -0.4961    0.0000 N   0  0
   13.3617   -0.0835    0.0000 C   0  0
   12.6472   -0.4960    0.0000 C   0  0
   13.3618    0.7415    0.0000 O   0  0
   11.9341   -0.0793    0.0000 C   0  0
   11.2201   -0.4911    0.0000 C   0  0
   11.2195   -1.3170    0.0000 C   0  0
   11.9390   -1.7294    0.0000 C   0  0
   12.6501   -1.3152    0.0000 C   0  0
   10.5056   -1.7304    0.0000 N   0  0
    9.7927   -1.3159    0.0000 C   0  0
    9.0809   -1.7258    0.0000 C   0  0
    9.0777   -2.5511    0.0000 C   0  0
    9.7925   -2.9649    0.0000 C   0  0
   10.5106   -2.5534    0.0000 C   0  0
   16.9346    3.6355    0.0000 N   0  0
   17.6506    3.2257    0.0000 C   0  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
  5 29  1  0
  9 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00090>
5.98088370955293

><pIC50 value against TTDS00270>
6.56863623584101

$$$$

  SciTegic07061118172D

 28 31  0  0  0  0            999 V2000
    6.2121  -13.9972    0.0000 C   0  0
    6.2110  -14.8242    0.0000 C   0  0
    6.9255  -15.2369    0.0000 C   0  0
    7.6415  -14.8237    0.0000 C   0  0
    7.6387  -13.9936    0.0000 C   0  0
    6.9237  -13.5847    0.0000 N   0  0
    6.9253  -16.0615    0.0000 C   0  0
    6.2113  -16.4708    0.0000 C   0  0
    6.2107  -17.2946    0.0000 C   0  0
    6.9253  -17.7079    0.0000 C   0  0
    7.6419  -17.2914    0.0000 N   0  0
    7.6389  -16.4689    0.0000 C   0  0
    6.9262  -18.5325    0.0000 O   0  0
    5.4943  -17.7082    0.0000 N   0  0
    4.7802  -17.2959    0.0000 C   0  0
    4.0661  -17.7081    0.0000 C   0  0
    4.7802  -16.4713    0.0000 O   0  0
    3.3532  -17.2917    0.0000 C   0  0
    2.6396  -17.7032    0.0000 C   0  0
    2.6391  -18.5287    0.0000 C   0  0
    3.3581  -18.9409    0.0000 C   0  0
    4.0689  -18.5270    0.0000 C   0  0
    1.9255  -18.9419    0.0000 N   0  0
    1.2129  -18.5276    0.0000 C   0  0
    0.5015  -18.9373    0.0000 C   0  0
    0.4983  -19.7623    0.0000 C   0  0
    1.2127  -20.1759    0.0000 C   0  0
    1.9304  -19.7645    0.0000 C   0  0
  1  2  2  0
  9 14  1  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00090>
7.49485002168009

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

  SciTegic01161211222D

 35 39  0  0  0  0            999 V2000
   -3.6085  -17.4802    0.0000 C   0  0
   -3.6099  -18.3078    0.0000 C   0  0
   -2.8969  -18.7207    0.0000 C   0  0
   -2.1776  -18.3072    0.0000 C   0  0
   -2.1807  -17.4762    0.0000 C   0  0
   -2.8988  -17.0675    0.0000 C   0  0
   -2.9027  -16.2425    0.0000 N   0  0
   -2.1902  -15.8266    0.0000 C   0  0
   -2.1941  -15.0016    0.0000 O   0  0
   -1.4738  -16.2358    0.0000 N   0  0
   -0.7613  -15.8200    0.0000 C   0  0
   -0.0478  -16.2301    0.0000 C   0  0
    0.6642  -15.8149    0.0000 C   0  0
    0.6607  -14.9892    0.0000 C   0  0
   -0.0606  -14.5802    0.0000 C   0  0
   -0.7698  -14.9977    0.0000 C   0  0
    1.3803  -16.2244    0.0000 C   0  0
   -2.8983  -19.5457    0.0000 C   0  0
   -2.9020  -21.1901    0.0000 C   0  0
   -2.1845  -20.7744    0.0000 C   0  0
   -2.1864  -19.9516    0.0000 C   0  0
   -3.6163  -20.7756    0.0000 C   0  0
   -3.6155  -19.9484    0.0000 C   0  0
   -4.4020  -19.6917    0.0000 C   0  0
   -4.8891  -20.3606    0.0000 N   0  0
   -4.4035  -21.0304    0.0000 N   0  0
   -4.6560  -18.9069    0.0000 N   0  0
   -2.9024  -22.0151    0.0000 O   0  0
   -3.6169  -22.4274    0.0000 C   0  0
   -3.6172  -23.2523    0.0000 C   0  0
   -4.3317  -23.6642    0.0000 N   0  0
   -5.1181  -23.4131    0.0000 C   0  0
   -5.6009  -24.0821    0.0000 C   0  0
   -5.1137  -24.7481    0.0000 C   0  0
   -4.3300  -24.4904    0.0000 C   0  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDS00090>
6.92081875395237

><pIC50 value against TTDS00270>
7.58502665202918

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
    2.2533   -0.0412    0.0000 C   0  0
    2.2520   -0.8687    0.0000 C   0  0
    2.9649   -1.2816    0.0000 C   0  0
    3.6842   -0.8683    0.0000 C   0  0
    3.6810   -0.0372    0.0000 C   0  0
    2.9630    0.3716    0.0000 C   0  0
    2.9638   -2.1017    0.0000 C   0  0
    2.9597   -3.7509    0.0000 C   0  0
    3.6771   -3.3353    0.0000 C   0  0
    3.6754   -2.5124    0.0000 C   0  0
    2.9590    1.1965    0.0000 N   0  0
    3.6715    1.6123    0.0000 C   0  0
    3.6677    2.4372    0.0000 O   0  0
    4.3879    1.2032    0.0000 N   0  0
    5.1003    1.6190    0.0000 C   0  0
    5.8173    1.2067    0.0000 C   0  0
    6.5294    1.6218    0.0000 C   0  0
    6.5260    2.4476    0.0000 C   0  0
    5.8046    2.8566    0.0000 C   0  0
    5.0956    2.4392    0.0000 C   0  0
    2.2454   -3.3365    0.0000 C   0  0
    2.2509   -2.5092    0.0000 C   0  0
    1.4659   -2.2483    0.0000 C   0  0
    0.9751   -2.9144    0.0000 N   0  0
    1.4569   -3.5868    0.0000 N   0  0
    1.2162   -1.4621    0.0000 N   0  0
    7.2455    1.2124    0.0000 C   0  0
    2.9594   -4.5759    0.0000 O   0  0
    2.2448   -4.9881    0.0000 C   0  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
 12 13  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00090>
7.53760200210104

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
    7.7527   -4.6375    0.0000 C   0  0
    7.7516   -5.4648    0.0000 C   0  0
    8.4664   -5.8777    0.0000 C   0  0
    9.1800   -4.6338    0.0000 C   0  0
    8.4646   -4.2247    0.0000 C   0  0
    8.4621   -3.3997    0.0000 O   0  0
    7.0368   -5.8768    0.0000 O   0  0
    6.3226   -5.4637    0.0000 C   0  0
    9.8929   -4.2186    0.0000 C   0  0
   10.6089   -4.6284    0.0000 O   0  0
    9.8898   -3.3936    0.0000 O   0  0
   11.3218   -4.2133    0.0000 C   0  0  1  0  0  0
   11.3187   -3.3883    0.0000 C   0  0
   12.7508   -4.2079    0.0000 C   0  0
   13.4668   -4.6177    0.0000 C   0  0
   13.4699   -5.4427    0.0000 C   0  0
   14.1859   -5.8525    0.0000 O   0  0
   12.7570   -5.8579    0.0000 C   0  0
   12.0409   -5.4481    0.0000 C   0  0
   12.0378   -4.6231    0.0000 C   0  0
   11.3280   -5.8632    0.0000 C   0  0
   10.6120   -5.4534    0.0000 C   0  0
    9.8991   -5.8686    0.0000 C   0  0
    9.1831   -5.4588    0.0000 C   0  0
  5  1  1  0
 10 12  1  0
 12 20  1  0
  2  3  1  0
 12 13  1  1
  5  6  1  0
 20 14  1  0
  3 24  2  0
 14 15  2  0
  2  7  1  0
 15 16  1  0
  1  2  2  0
 16 17  2  0
  7  8  1  0
 16 18  1  0
 24  4  1  0
 18 19  1  0
  4  9  1  0
 19 21  1  0
  9 10  1  0
 21 22  1  0
  4  5  2  0
 22 23  1  0
  9 11  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00090>
6.07058107428571

><pIC50 value against TTDS00270>
5.38721614328026

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
8.09691001300806

$$$$

  SciTegic01161211253D

 35 38  0  0  0  0            999 V2000
    4.2202  -18.1961    0.0000 N   0  0
    4.8895  -17.7136    0.0000 C   0  0
    4.6317  -16.9269    0.0000 C   0  0
    3.8078  -16.9254    0.0000 C   0  0
    3.5510  -17.7136    0.0000 C   0  0
    0.6152  -19.2070    0.0000 C   0  0
    0.6141  -20.0344    0.0000 C   0  0
    1.3288  -20.4472    0.0000 C   0  0
    1.3270  -18.7943    0.0000 C   0  0
    2.0424  -19.2034    0.0000 C   0  0
    2.0426  -20.0298    0.0000 C   0  0
    2.8286  -20.2850    0.0000 N   0  0
    3.3143  -19.6162    0.0000 C   0  0
    2.8290  -18.9467    0.0000 C   0  0
    4.1392  -19.6159    0.0000 O   0  0
    2.8341  -18.1217    0.0000 C   0  0
   -0.1007  -20.4463    0.0000 N   0  0
   -0.8148  -20.0332    0.0000 C   0  0
   -1.5296  -20.4452    0.0000 N   0  0
   -0.8141  -19.2082    0.0000 O   0  0
   -2.2437  -20.0321    0.0000 C   0  0
   -2.2382  -19.2061    0.0000 C   0  0
   -2.9514  -18.7932    0.0000 C   0  0
   -3.6672  -19.2051    0.0000 C   0  0
   -3.6652  -20.0344    0.0000 C   0  0
   -2.9513  -20.4436    0.0000 C   0  0
    3.3232  -16.2578    0.0000 C   0  0
    5.6737  -17.9697    0.0000 C   0  0
    5.1165  -16.2593    0.0000 C   0  0
    5.9413  -16.2572    0.0000 C   0  0
   -4.3818  -18.7931    0.0000 O   0  0
   -4.3823  -17.9681    0.0000 C   0  0
    6.3520  -15.5418    0.0000 C   0  0
    7.1769  -15.5398    0.0000 O   0  0
    5.9377  -14.8284    0.0000 O   0  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
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 22 23  1  0
 23 24  2  0
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 24 25  1  0
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 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
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 12 13  1  0
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 13 14  1  0
  3 29  1  0
 14 10  1  0
 29 30  1  0
  2  3  2  0
 24 31  1  0
 13 15  2  0
 31 32  1  0
  7  8  1  0
 30 33  1  0
 14 16  2  0
 33 34  1  0
  8 11  2  0
 33 35  2  0
M  END

><pIC50 value against TTDS00090>
8.56863623584101

><pIC50 value against TTDS00270>
8.34678748622466

$$$$

  SciTegic01161211253D

 31 34  0  0  0  0            999 V2000
    2.7826    0.7817    0.0000 N   0  0
    3.4518    1.2642    0.0000 C   0  0
    3.1941    2.0510    0.0000 C   0  0
    2.3701    2.0525    0.0000 C   0  0
    2.1134    1.2642    0.0000 C   0  0
   -0.8221   -0.2291    0.0000 C   0  0
   -0.8232   -1.0563    0.0000 C   0  0
   -0.1086   -1.4692    0.0000 C   0  0
   -0.1104    0.1836    0.0000 C   0  0
    0.6050   -0.2255    0.0000 C   0  0
    0.6052   -1.0517    0.0000 C   0  0
    1.3911   -1.3069    0.0000 N   0  0
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    1.3915    0.0313    0.0000 C   0  0
    2.7016   -0.6380    0.0000 O   0  0
    1.3966    0.8560    0.0000 C   0  0
   -1.5380   -1.4682    0.0000 N   0  0
   -2.2521   -1.0552    0.0000 C   0  0
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   -5.1022   -1.0563    0.0000 C   0  0
   -4.3884   -1.4656    0.0000 C   0  0
    1.8857    2.7199    0.0000 C   0  0
    3.9144    2.4528    0.0000 C   0  0
    4.6227    2.0302    0.0000 O   0  0
    3.9264    3.2777    0.0000 O   0  0
    4.2360    1.0081    0.0000 C   0  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
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 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
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 24 25  1  0
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 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
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 13 14  1  0
 28 29  1  0
 14 10  1  0
 28 30  2  0
  2  3  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00090>
9.69897000433602

><pIC50 value against TTDS00270>
8.22184874961636

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.7361  -14.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7349  -14.9232    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4497  -15.3360    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4479  -13.6830    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1633  -14.0922    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667  -14.9206    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5983  -14.9148    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5949  -14.0863    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8751  -13.6727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3139  -15.3253    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8695  -12.8497    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5834  -12.4339    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -11.6097    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8619  -11.2003    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1474  -11.6211    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1551  -12.4440    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8563  -10.3753    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5680   -9.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3044  -13.6691    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6093  -13.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1945  -12.6742    0.0000 N   0  0  0  0  0  0           0  0  0
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    8.4300  -13.4712    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0215  -13.6835    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042  -13.2708    0.0000 N   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 10 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
 20 21  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
  9 20  1  0     0  0
 22 25  1  0     0  0
  2  3  1  0     0  0
  1 26  1  0     0  0
 12 13  2  0     0  0
 26 27  3  0     0  0
M  END

><pIC50 value against TTDS00090>
7.32790214206428

><pIC50 value against TTDS00270>
6.76955107862173

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
   -2.2043   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7969   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5114   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
 22  8  2  0  0  0  0
  8 24  1  0  0  0  0
 12 10  2  0  0  0  0
 28 10  1  0  0  0  0
 13 11  1  0  0  0  0
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 33 12  1  0  0  0  0
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 22 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDS00270>
6.21467016498923

$$$$

  SciTegic01161211232D

 27 30  0  0  0  0            999 V2000
    2.4551  -10.4774    0.0000 C   0  0
    2.4537  -11.3049    0.0000 C   0  0
    3.1668  -11.7178    0.0000 C   0  0
    3.8860  -11.3045    0.0000 C   0  0
    3.8830  -10.4733    0.0000 C   0  0
    3.1648  -10.0646    0.0000 C   0  0
    3.1609   -9.2396    0.0000 N   0  0
    3.8734   -8.8238    0.0000 C   0  0
    3.8695   -7.9988    0.0000 O   0  0
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    5.3024   -8.8171    0.0000 C   0  0
    6.0158   -9.2272    0.0000 C   0  0
    6.7279   -8.8121    0.0000 C   0  0
    6.7244   -7.9862    0.0000 C   0  0
    6.0031   -7.5773    0.0000 C   0  0
    5.2939   -7.9947    0.0000 C   0  0
    3.1653  -12.5428    0.0000 C   0  0
    3.1616  -14.1873    0.0000 C   0  0
    3.8791  -13.7716    0.0000 C   0  0
    3.8772  -12.9487    0.0000 C   0  0
    2.4473  -13.7728    0.0000 C   0  0
    2.4481  -12.9455    0.0000 C   0  0
    1.6615  -12.6890    0.0000 C   0  0
    1.1745  -13.3578    0.0000 N   0  0
    1.6601  -14.0276    0.0000 N   0  0
    1.4075  -11.9041    0.0000 N   0  0
    6.0184  -10.0522    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
  3 17  1  0
 17 22  2  0
 21 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
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 21 22  1  0
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  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  6  1  1  0
 23 26  1  0
 12 13  1  0
 12 27  1  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
7.06550154875643

$$$$

  CDK    9/16/09,9:59

 39 44  0  0  0  0  0  0  0  0999 V2000
    1.1319   -6.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -8.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -6.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -7.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -8.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -7.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -8.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -7.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4367   -6.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8433   -6.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -5.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -5.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -6.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  7 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  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 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 31 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
8.22184874961636

><pIC50 value against TTDS00270>
8.22184874961636

$$$$

  SciTegic01091216402D

 27 30  0  0  0  0            999 V2000
   16.5586    0.5738    0.0000 C   0  0
   17.2207    0.0834    0.0000 N   0  0
   17.8919    0.5615    0.0000 N   0  0
   17.6446    1.3476    0.0000 C   0  0
   16.8206    1.3551    0.0000 N   0  0
   18.0497    2.0686    0.0000 N   0  0
   18.8754    2.0782    0.0000 C   0  0
   19.2933    1.3680    0.0000 C   0  0
   20.1183    1.3772    0.0000 C   0  0
   20.5235    2.0977    0.0000 C   0  0
   20.0979    2.8104    0.0000 C   0  0
   19.2744    2.7975    0.0000 C   0  0
   17.2116   -0.7397    0.0000 C   0  0
   16.4911   -1.1452    0.0000 N   0  0
   16.4831   -1.9702    0.0000 C   0  0
   17.1948   -2.3906    0.0000 C   0  0
   17.9162   -1.9799    0.0000 C   0  0
   17.9207   -1.1562    0.0000 C   0  0
   15.7709    0.3260    0.0000 N   0  0
   20.4999    3.5316    0.0000 C   0  0
   21.3256    3.5441    0.0000 N   0  0
   20.0763    4.2423    0.0000 O   0  0
   21.7456    2.8331    0.0000 C   0  0
   22.5678    2.8436    0.0000 C   0  0
   22.9736    3.5630    0.0000 O   0  0
   22.5512    4.2758    0.0000 C   0  0
   21.7228    4.2680    0.0000 C   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 11 20  1  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 20 22  2  0
 21 23  1  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 21 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00090>
8

><pIC50 value against TTDS00270>
8

$$$$

  SciTegic07061118172D

 25 27  0  0  0  0            999 V2000
   21.9027   -7.1625    0.0000 C   0  0
   21.9016   -7.9898    0.0000 C   0  0
   22.6164   -8.4027    0.0000 C   0  0
   23.3328   -7.9894    0.0000 C   0  0
   23.3300   -7.1588    0.0000 C   0  0
   22.6146   -6.7497    0.0000 N   0  0
   22.6162   -9.2277    0.0000 C   0  0
   21.9019   -9.6372    0.0000 C   0  0
   21.9013  -10.4615    0.0000 C   0  0
   22.6162  -10.8750    0.0000 C   0  0
   23.3332  -10.4582    0.0000 N   0  0
   23.3302   -9.6353    0.0000 C   0  0
   22.6171  -11.7000    0.0000 O   0  0
   21.1845  -10.8752    0.0000 N   0  0
   20.4701  -10.4627    0.0000 C   0  0
   19.7556  -10.8751    0.0000 C   0  0
   20.4701   -9.6377    0.0000 O   0  0
   19.0424  -10.4585    0.0000 C   0  0
   18.3284  -10.8703    0.0000 C   0  0
   18.3279  -11.6962    0.0000 C   0  0
   19.0473  -12.1085    0.0000 C   0  0
   19.7584  -11.6944    0.0000 C   0  0
   17.6139  -12.1096    0.0000 N   0  0
   16.8989  -11.6980    0.0000 C   0  0
   17.6150  -12.9346    0.0000 C   0  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
  1  2  2  0
  9 14  1  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDS00090>
8.09691001300806

><pIC50 value against TTDS00270>
7.33724216831843

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
   -4.2135   -0.1695    0.0000 C   0  0
   -4.2149   -0.9971    0.0000 C   0  0
   -3.5019   -1.4100    0.0000 C   0  0
   -2.7826   -0.9966    0.0000 C   0  0
   -2.7857   -0.1655    0.0000 C   0  0
   -3.5038    0.2432    0.0000 C   0  0
   -3.5077    1.0682    0.0000 N   0  0
   -2.7952    1.4841    0.0000 C   0  0
   -2.7991    2.3091    0.0000 O   0  0
   -2.0788    1.0749    0.0000 N   0  0
   -1.3663    1.4907    0.0000 C   0  0
   -0.6528    1.0806    0.0000 C   0  0
    0.0592    1.4957    0.0000 C   0  0
    0.0558    2.3215    0.0000 C   0  0
   -0.6656    2.7304    0.0000 C   0  0
   -1.3747    2.3130    0.0000 C   0  0
    0.7754    1.0862    0.0000 C   0  0
   -3.5033   -2.2350    0.0000 C   0  0
   -3.5070   -3.8795    0.0000 C   0  0
   -2.7895   -3.4638    0.0000 C   0  0
   -2.7914   -2.6409    0.0000 C   0  0
   -4.2213   -3.4650    0.0000 C   0  0
   -4.2205   -2.6377    0.0000 C   0  0
   -5.0071   -2.3811    0.0000 C   0  0
   -5.4941   -3.0500    0.0000 N   0  0
   -5.0085   -3.7198    0.0000 N   0  0
   -5.2610   -1.5963    0.0000 N   0  0
    0.7788    0.2612    0.0000 F   0  0
    1.4880    1.5017    0.0000 F   0  0
    1.4850    0.6737    0.0000 F   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 17 28  1  0
 13 14  2  0
 17 29  1  0
  6  7  1  0
 17 30  1  0
M  END

><pIC50 value against TTDS00090>
8

><pIC50 value against TTDS00270>
7.38721614328026

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.6956   -3.6569    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4120   -3.2435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4091   -2.4130    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6937   -2.0039    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6884   -1.1817    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4033   -0.7677    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4012    0.0565    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6850    0.4677    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9694    0.0486    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -0.7742    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1937   -3.4988    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9807   -3.2440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9805   -2.4161    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1923   -2.1618    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7082   -2.8335    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9350   -1.3780    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6814    1.2927    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3941    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1103    1.2989    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3905    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8230    1.7145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5358    1.3013    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2480    1.7162    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2449    2.5420    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5236    2.9513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8144    2.5340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167    3.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.9570    2.9586    0.0000 F   0  0  0  0  0  0           0  0  0
   11.5125    4.6042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.6917    3.7736    0.0000 F   0  0  0  0  0  0           0  0  0
   12.3416    3.7876    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
  6  7  1  0     0  0
 27 29  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.55284196865778

><pIC50 value against TTDS00270>
7.20760831050175

$$$$

  CDK    9/16/09,9:47

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.6921   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162    1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    2.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    2.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  2  0  0  0  0 
 18 20  1  0  0  0  0 
  3  4  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  4  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 27  1  0  0  0  0 
 28 29  2  0  0  0  0 
  5  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 28  1  0  0  0  0 
  9 28  1  0  0  0  0 
  3 10  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDS00270>
8.04575749056067

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -0.9366   -1.9293    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9401   -2.7530    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2314   -3.1662    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2293   -1.5163    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2811   -3.0170    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7719   -2.3356    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2796   -1.6652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4861   -1.9258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4915   -2.7581    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5960   -2.3378    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0082   -3.0524    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0079   -1.6223    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8231   -1.5368    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6664   -0.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2775   -0.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9951   -0.7282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7031   -0.3190    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7046    0.5079    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9829    0.9163    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2740    0.5022    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6504   -1.5173    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9773    1.7404    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  9  1  0     0  0
  8  4  1  0     0  0
  4  1  2  0     0  0
  8  9  2  0     0  0
  6  7  2  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  9  5  1  0     0  0
  6 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
 15 14  1  0     0  0
 13 16  1  0     0  0
 12 13  1  0     0  0
 14 12  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  1 21  1  0     0  0
  1  2  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.48148606012211

><pIC50 value against TTDS00270>
6.30102999566398

$$$$

  SciTegic01161211253D

 32 36  0  0  0  0            999 V2000
    5.1836  -24.1139    0.0000 N   0  0
    5.8524  -23.6317    0.0000 C   0  0
    5.5958  -22.8440    0.0000 C   0  0
    4.7714  -22.8440    0.0000 C   0  0
    4.5148  -23.6317    0.0000 C   0  0
    1.5808  -25.1242    0.0000 C   0  0
    1.5796  -25.9510    0.0000 C   0  0
    2.2940  -26.3636    0.0000 C   0  0
    2.2921  -24.7118    0.0000 C   0  0
    3.0070  -25.1206    0.0000 C   0  0
    3.0073  -25.9464    0.0000 C   0  0
    3.7929  -26.2014    0.0000 N   0  0
    4.2781  -25.5331    0.0000 C   0  0
    3.7933  -24.8640    0.0000 C   0  0
    5.1026  -25.5328    0.0000 O   0  0
    3.7983  -24.0396    0.0000 C   0  0
    0.8653  -26.3626    0.0000 N   0  0
    0.1517  -25.9499    0.0000 C   0  0
   -0.5626  -26.3615    0.0000 N   0  0
    0.1524  -25.1255    0.0000 O   0  0
   -1.2762  -25.9487    0.0000 C   0  0
   -1.2708  -25.1233    0.0000 C   0  0
   -1.9836  -24.7106    0.0000 C   0  0
   -2.6989  -25.1223    0.0000 C   0  0
   -2.6969  -25.9510    0.0000 C   0  0
   -1.9835  -26.3600    0.0000 C   0  0
   -3.4104  -24.7132    0.0000 C   0  0
   -3.4095  -23.8877    0.0000 C   0  0
   -4.1229  -23.4758    0.0000 C   0  0
   -4.8376  -23.8885    0.0000 C   0  0
   -4.8346  -24.7172    0.0000 C   0  0
   -4.1206  -25.1252    0.0000 C   0  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 12 13  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 14 10  1  0
 29 30  2  0
  2  3  2  0
 30 31  1  0
 13 15  2  0
 31 32  2  0
 32 27  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00090>
9.15490195998574

><pIC50 value against TTDS00270>
8.14266750356873

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    8.3831  -18.7069    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0995  -18.2935    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0966  -17.4630    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3813  -17.0539    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3759  -16.2317    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0908  -15.8177    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0887  -14.9935    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3725  -14.5823    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6569  -15.0014    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625  -15.8242    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8812  -18.5488    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6682  -18.2940    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6680  -17.4661    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8798  -17.2118    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3957  -17.8835    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6225  -16.4280    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3689  -13.7573    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0816  -13.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7978  -13.7511    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0780  -12.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5105  -13.3355    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2233  -13.7487    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9355  -13.3338    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9324  -12.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2111  -12.0987    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5019  -12.5160    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3848  -19.5296    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0992  -19.9422    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6516  -13.7436    0.0000 Br  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  1 27  1  0     0  0
  6  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.79588001734407

><pIC50 value against TTDS00270>
7.63827216398241

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.9706   -2.5569    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6870   -2.1435    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6841   -1.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9688   -0.9039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9634   -0.0817    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6783    0.3323    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6762    1.1565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9600    1.5677    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2444    1.1486    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    0.3258    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4687   -2.3988    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2557   -2.1440    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2555   -1.3161    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4673   -1.0618    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9832   -1.7335    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2100   -0.2780    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9564    2.3927    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6691    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3853    2.3989    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6655    3.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0980    2.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8108    2.4013    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5230    2.8162    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5199    3.6420    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7986    4.0571    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0894    3.6340    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8117    1.5763    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5266    1.1646    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2375    0.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9387    1.8793    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1182    0.4478    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 22 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.22184874961636

><pIC50 value against TTDS00270>
6.77989191195995

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    1.1283   -2.3058    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8444   -1.8926    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8416   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1265   -0.6536    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1212    0.1682    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8358    0.5821    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8337    1.4059    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1177    1.8168    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4025    1.3980    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4081    0.5756    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3728   -2.1478    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4139   -1.8931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4136   -1.0656    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3742   -0.8114    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8581   -1.4828    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6313   -0.0280    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1142    2.6414    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8265    3.0569    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5425    2.6476    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8230    3.8815    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2549    3.0631    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9674    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6791    3.0648    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6761    3.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9552    4.3051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2462    3.8822    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9682    1.8254    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.09691001300806

><pIC50 value against TTDS00270>
7.67778070526608

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
    9.1919    0.5449    0.0000 C   0  0
    9.1907   -0.2818    0.0000 C   0  0
    9.9029   -0.6944    0.0000 C   0  0
   10.6215   -0.2813    0.0000 C   0  0
   10.6183    0.5489    0.0000 C   0  0
    9.9009    0.9572    0.0000 C   0  0
    9.9019   -1.5135    0.0000 C   0  0
    9.8977   -3.1612    0.0000 C   0  0
   10.6145   -2.7460    0.0000 C   0  0
   10.6126   -1.9239    0.0000 C   0  0
    9.8971    1.7813    0.0000 N   0  0
   10.6089    2.1968    0.0000 C   0  0
   10.6050    3.0209    0.0000 O   0  0
    9.1841   -2.7472    0.0000 C   0  0
    9.1896   -1.9208    0.0000 C   0  0
    8.4054   -1.6601    0.0000 C   0  0
    7.9151   -2.3255    0.0000 N   0  0
    8.3965   -2.9973    0.0000 N   0  0
    8.1560   -0.8747    0.0000 N   0  0
   11.3244    1.7880    0.0000 C   0  0
   11.3244    0.9605    0.0000 C   0  0
   12.0359    0.5518    0.0000 C   0  0
   12.7502    0.9638    0.0000 C   0  0
   12.7483    1.7889    0.0000 C   0  0
   12.0322    2.2021    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 14 15  1  0
  1  2  2  0
  7 15  2  0
  3  4  2  0
 14  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  8  9  1  0
 16 19  1  0
  4  5  1  0
 12 20  1  0
 20 21  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00090>
7.88605664769316

><pIC50 value against TTDS00270>
6.81815641205523

$$$$

          11280715442D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
   -0.0333   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    1.9958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6792    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0333   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7458   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    3.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    2.8208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0333    3.2458    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5292    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -2.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7583   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7583   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4667   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    0.7583    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 20  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  2  0     0  0
 11 26  2  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 25  2  0     0  0
 17 30  1  0     0  0
 18 14  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 10  1  0     0  0
 24 16  1  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 28 12  1  0     0  0
 29 23  2  0     0  0
 30 31  1  0     0  0
 31 34  1  0     0  0
 32 17  1  0     0  0
 33 17  1  0     0  0
 34 27  1  0     0  0
 35 24  2  0     0  0
 36 24  1  0     0  0
 37 28  1  0     0  0
 38 32  1  0     0  0
 39 33  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
  9 13  1  0     0  0
  8 18  1  0     0  0
 19  4  1  0     0  0
 38 42  1  0     0  0
 11 16  1  0     0  0
 40 43  2  0     0  0
M  END

><pIC50 value against TTDS00090>
5.25570701687732

><pIC50 value against TTDS00270>
6.72124639904717

$$$$

  CDK    9/16/09,9:59

 37 42  0  0  0  0  0  0  0  0999 V2000
   -2.3238    1.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    2.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    1.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -2.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 10 13  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
 12 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11  8  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 31  2  0  0  0  0 
 13 14  1  0  0  0  0 
 30 29  2  0  0  0  0 
 29 26  1  0  0  0  0 
 30 31  1  0  0  0  0 
  4  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  1  6  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 35  1  0  0  0  0 
 17 12  1  0  0  0  0 
 35 36  1  0  0  0  0 
  8  9  2  0  0  0  0 
 35 37  2  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDS00270>
7.2518119729938

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00090>
9.74472749489669

><pIC50 value against TTDS00270>
7.63827216398241

$$$$

  SciTegic01091216402D

 21 23  0  0  0  0            999 V2000
   -3.4568  -11.2668    0.0000 C   0  0
   -2.7944  -11.7574    0.0000 N   0  0
   -2.1229  -11.2791    0.0000 N   0  0
   -2.3705  -10.4926    0.0000 C   0  0
   -3.1948  -10.4851    0.0000 N   0  0
   -1.9651   -9.7714    0.0000 N   0  0
   -1.1391   -9.7618    0.0000 C   0  0
   -0.7211  -10.4722    0.0000 C   0  0
    0.1042  -10.4630    0.0000 C   0  0
    0.5098   -9.7422    0.0000 C   0  0
    0.0840   -9.0293    0.0000 C   0  0
   -0.7399   -9.0421    0.0000 C   0  0
   -2.8035  -12.5808    0.0000 C   0  0
   -3.5244  -12.9866    0.0000 N   0  0
   -3.5324  -13.8119    0.0000 C   0  0
   -2.8204  -14.2324    0.0000 C   0  0
   -2.0987  -13.8216    0.0000 C   0  0
   -2.0942  -12.9976    0.0000 C   0  0
   -4.2449  -11.5147    0.0000 N   0  0
   -1.1652   -8.3351    0.0000 O   0  0
   -1.9911   -8.3487    0.0000 C   0  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  1  0
 12 20  1  0
M  END

><pIC50 value against TTDS00090>
7.82390874094432

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

  SciTegic01161211222D

 36 40  0  0  0  0            999 V2000
    4.2334    0.1375    0.0000 C   0  0
    4.2321   -0.6900    0.0000 C   0  0
    4.9451   -1.1029    0.0000 C   0  0
    5.6643   -0.6896    0.0000 C   0  0
    5.6612    0.1416    0.0000 C   0  0
    4.9431    0.5503    0.0000 C   0  0
    4.9391    1.3753    0.0000 N   0  0
    5.6517    1.7911    0.0000 C   0  0
    5.6478    2.6161    0.0000 O   0  0
    6.3681    1.3820    0.0000 N   0  0
    7.0806    1.7978    0.0000 C   0  0
    7.7941    1.3876    0.0000 C   0  0
    8.5061    1.8028    0.0000 C   0  0
    8.5027    2.6286    0.0000 C   0  0
    7.7813    3.0376    0.0000 C   0  0
    7.0722    2.6202    0.0000 C   0  0
    9.2223    1.3932    0.0000 C   0  0
    4.9436   -1.9279    0.0000 C   0  0
    4.9398   -3.5724    0.0000 C   0  0
    5.6573   -3.1567    0.0000 C   0  0
    5.6555   -2.3338    0.0000 C   0  0
    4.2255   -3.1579    0.0000 C   0  0
    4.2263   -2.3306    0.0000 C   0  0
    3.4399   -2.0741    0.0000 C   0  0
    2.9528   -2.7429    0.0000 N   0  0
    3.4384   -3.4127    0.0000 N   0  0
    3.1858   -1.2892    0.0000 N   0  0
    4.9396   -4.3974    0.0000 O   0  0
    4.2249   -4.8097    0.0000 C   0  0
    4.2247   -5.6346    0.0000 C   0  0
    3.5101   -6.0469    0.0000 N   0  0
    2.7993   -5.6295    0.0000 C   0  0
    2.0869   -6.0382    0.0000 C   0  0
    2.0824   -6.8635    0.0000 O   0  0
    2.7965   -7.2785    0.0000 C   0  0
    3.5152   -6.8681    0.0000 C   0  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00090>
7.61978875828839

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

          08180812472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   13.0433   -2.4998    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0421   -3.3270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7570   -3.7399    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7552   -2.0870    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4715   -3.3224    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4704   -2.4961    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1186   -1.9743    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1239   -3.8388    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9281   -2.1519    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9337   -3.6498    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2887   -2.8984    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4388   -1.5049    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2560   -1.6254    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7670   -0.9787    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4620   -0.2113    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6410   -0.0943    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1337   -0.7420    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7527   -1.2621    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9723    0.4368    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7888    0.3189    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2991    0.9669    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0949   -0.4472    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1157    0.8490    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4186    0.0816    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2343   -0.0366    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7455    0.6120    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4355    1.3810    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6206    1.4955    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3115    2.2603    0.0000 F   0  0  0  0  0  0           0  0  0
   21.5400   -0.8028    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.88605664769316

><pIC50 value against TTDS00270>
7.43179827593301

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDS00270>
8.22184874961636

$$$$

  SciTegic02101214292D

 28 32  0  0  0  0            999 V2000
   -2.3472   -1.3457    0.0000 C   0  0
   -2.3483   -2.1731    0.0000 C   0  0
   -1.6335   -2.5858    0.0000 N   0  0
   -1.6353   -0.9329    0.0000 C   0  0
   -0.9199   -1.3421    0.0000 C   0  0
   -0.9197   -2.1731    0.0000 C   0  0
   -0.1293   -2.4296    0.0000 N   0  0
    0.3590   -1.7572    0.0000 N   0  0
   -0.1297   -1.0851    0.0000 C   0  0
   -3.0611   -2.5852    0.0000 C   0  0
   -3.7755   -2.1705    0.0000 C   0  0
   -4.4897   -2.5816    0.0000 C   0  0
   -4.4908   -3.4075    0.0000 C   0  0
   -3.7718   -3.8204    0.0000 C   0  0
   -3.0604   -3.4068    0.0000 C   0  0
   -5.2051   -3.8204    0.0000 O   0  0
    0.1247   -0.3019    0.0000 C   0  0
    0.9329   -0.1312    0.0000 C   0  0
    1.1877    0.6526    0.0000 C   0  0
    0.6353    1.2664    0.0000 C   0  0
   -0.1752    1.0911    0.0000 C   0  0
   -0.4262    0.3076    0.0000 C   0  0
    0.8889    2.0514    0.0000 N   0  0
    1.6989    2.2213    0.0000 C   0  0
    1.9533    3.0022    0.0000 C   0  0
    1.4032    3.6175    0.0000 N   0  0
    0.5952    3.4464    0.0000 C   0  0
    0.3373    2.6600    0.0000 C   0  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  5  4  2  0
 13 16  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  2  0
 22 17  1  0
  9 17  1  0
 10 11  2  0
 20 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDS00270>
8.15490195998574

$$$$

  SciTegic01091216402D

 27 30  0  0  0  0            999 V2000
   10.6065  -11.4572    0.0000 C   0  0
   11.2688  -11.9479    0.0000 N   0  0
   11.9402  -11.4696    0.0000 N   0  0
   11.6928  -10.6833    0.0000 C   0  0
   10.8685  -10.6757    0.0000 N   0  0
   12.0980   -9.9621    0.0000 N   0  0
   12.9240   -9.9525    0.0000 C   0  0
   13.3420  -10.6628    0.0000 C   0  0
   14.1672  -10.6535    0.0000 C   0  0
   14.5726   -9.9329    0.0000 C   0  0
   14.1469   -9.2201    0.0000 C   0  0
   13.3231   -9.2328    0.0000 C   0  0
   11.2597  -12.7712    0.0000 C   0  0
   10.5389  -13.1769    0.0000 N   0  0
   10.5309  -14.0021    0.0000 C   0  0
   11.2428  -14.4225    0.0000 C   0  0
   11.9644  -14.0118    0.0000 C   0  0
   11.9689  -13.1879    0.0000 C   0  0
    9.8185  -11.7051    0.0000 N   0  0
   12.8979   -8.5260    0.0000 O   0  0
   12.0720   -8.5396    0.0000 C   0  0
   14.5848  -11.3618    0.0000 N   0  0
   14.1776  -12.0816    0.0000 C   0  0
   14.5950  -12.7901    0.0000 C   0  0
   15.4213  -12.7852    0.0000 O   0  0
   15.8285  -12.0654    0.0000 C   0  0
   15.4094  -11.3507    0.0000 C   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  1  0
 12 20  1  0
 22 23  1  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 22  1  0
M  END

><pIC50 value against TTDS00090>
8.22184874961636

><pIC50 value against TTDS00270>
7.22184874961636

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   15.3713   -0.9119    0.0000 C   0  0
   15.3701   -1.7386    0.0000 C   0  0
   16.0845   -2.1512    0.0000 C   0  0
   16.0827   -0.4994    0.0000 C   0  0
   16.8024   -1.7357    0.0000 C   0  0
   16.7975   -0.9082    0.0000 C   0  0
   17.4581   -2.2498    0.0000 N   0  0
   18.2682   -2.0570    0.0000 C   0  0
   18.6203   -1.3027    0.0000 C   0  0
   17.4397   -0.3853    0.0000 C   0  0
   18.2558   -0.5568    0.0000 C   0  0
   18.8103    0.0635    0.0000 C   0  0
   18.5499    0.8554    0.0000 N   0  0
   17.7299    1.0236    0.0000 C   0  0
   17.1790    0.4019    0.0000 N   0  0
   17.4693    1.8057    0.0000 N   0  0
   16.6617    1.9710    0.0000 C   0  0
   16.4063    2.7534    0.0000 C   0  0
   15.5995    2.9190    0.0000 C   0  0
   15.0516    2.3018    0.0000 C   0  0
   15.3160    1.5164    0.0000 C   0  0
   16.1222    1.3547    0.0000 C   0  0
   18.7891   -2.6959    0.0000 S   0  0
   14.7712    0.8978    0.0000 C   0  0
   13.9629    1.0603    0.0000 C   0  0
   13.4180    0.4416    0.0000 C   0  0
   12.6098    0.6041    0.0000 N   0  0
   12.0649   -0.0147    0.0000 C   0  0
   12.3463    1.3852    0.0000 C   0  0
   16.9555    3.3684    0.0000 Cl  0  0
   14.6557   -2.1503    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00090>
6.01322826573375

><pIC50 value against TTDS00270>
6.14266750356873

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
   15.3521  -15.5824    0.0000 C   0  0
   15.3509  -16.4094    0.0000 C   0  0
   16.0653  -16.8220    0.0000 C   0  0
   16.0635  -15.1700    0.0000 C   0  0
   16.7832  -16.4065    0.0000 C   0  0
   16.7784  -15.5788    0.0000 C   0  0
   17.4391  -16.9207    0.0000 N   0  0
   18.2493  -16.7277    0.0000 C   0  0
   18.6015  -15.9734    0.0000 C   0  0
   17.4207  -15.0559    0.0000 C   0  0
   18.2369  -15.2274    0.0000 C   0  0
   18.7915  -14.6071    0.0000 C   0  0
   18.5311  -13.8151    0.0000 N   0  0
   17.7110  -13.6469    0.0000 C   0  0
   17.1600  -14.2685    0.0000 N   0  0
   17.4503  -12.8646    0.0000 N   0  0
   16.6425  -12.6992    0.0000 C   0  0
   16.3873  -11.9168    0.0000 C   0  0
   15.5803  -11.7513    0.0000 N   0  0
   15.0323  -12.3685    0.0000 C   0  0
   15.2968  -13.1540    0.0000 C   0  0
   16.1031  -13.3158    0.0000 C   0  0
   18.7703  -17.3668    0.0000 S   0  0
   14.7519  -13.7727    0.0000 C   0  0
   13.9435  -13.6102    0.0000 C   0  0
   13.3986  -14.2289    0.0000 C   0  0
   12.5903  -14.0664    0.0000 N   0  0
   12.0453  -14.6852    0.0000 C   0  0
   12.3269  -13.2851    0.0000 C   0  0
   14.6365  -16.8210    0.0000 Cl  0  0
  3  5  2  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00090>
7.02227639471115

><pIC50 value against TTDS00270>
7.69897000433602

$$$$

  SciTegic01161211253D

 33 36  0  0  0  0            999 V2000
   15.8289    0.1861    0.0000 N   0  0
   16.4982    0.6685    0.0000 C   0  0
   16.2404    1.4554    0.0000 C   0  0
   15.4164    1.4568    0.0000 C   0  0
   15.1596    0.6685    0.0000 C   0  0
   12.2236   -0.8250    0.0000 C   0  0
   12.2224   -1.6523    0.0000 C   0  0
   12.9372   -2.0652    0.0000 C   0  0
   12.9354   -0.4122    0.0000 C   0  0
   13.6508   -0.8213    0.0000 C   0  0
   13.6511   -1.6478    0.0000 C   0  0
   14.4372   -1.9029    0.0000 N   0  0
   14.9228   -1.2341    0.0000 C   0  0
   14.4376   -0.5646    0.0000 C   0  0
   15.7478   -1.2338    0.0000 O   0  0
   14.4426    0.2604    0.0000 C   0  0
   11.5076   -2.0643    0.0000 N   0  0
   10.7935   -1.6512    0.0000 C   0  0
   10.0787   -2.0631    0.0000 N   0  0
   10.7941   -0.8262    0.0000 O   0  0
    9.3645   -1.6501    0.0000 C   0  0
    9.3700   -0.8241    0.0000 C   0  0
    8.6567   -0.4111    0.0000 C   0  0
    7.9409   -0.8231    0.0000 C   0  0
    7.9429   -1.6523    0.0000 C   0  0
    8.6568   -2.0616    0.0000 C   0  0
   14.9317    2.1245    0.0000 C   0  0
   16.9608    1.8574    0.0000 C   0  0
   17.6692    1.4345    0.0000 O   0  0
   16.9728    2.6823    0.0000 O   0  0
   17.2824    0.4124    0.0000 C   0  0
    7.2262   -0.4110    0.0000 O   0  0
    7.2258    0.4140    0.0000 C   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  3 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  1  0
 28 30  2  0
  2  3  2  0
  2 31  1  0
 13 15  2  0
 24 32  1  0
  7  8  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00090>
7.82681373158773

><pIC50 value against TTDS00270>
8.48148606012211

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.6056    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6068    0.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8919    0.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8937    2.0628    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1784    1.6537    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1781    0.8226    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3876    0.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3881    1.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1020    1.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8963    1.4919    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8971    2.3268    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1034    2.5855    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5654    1.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5646    0.1820    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3490   -0.0737    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8346    0.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3503    1.2611    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8917   -0.4152    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6061   -0.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6059   -1.6529    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6596    0.5924    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4833    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3083    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7208   -0.1186    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5458   -0.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9555   -0.8337    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7797   -0.8341    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1930   -0.1191    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7761    0.5978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9532    0.5946    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3207   -0.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3209    0.4094    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0350   -0.8283    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7496   -0.4160    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  2  0     0  0
  8  5  1  0     0  0
 31 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.18708664335714

><pIC50 value against TTDS00270>
6.89619627904404

$$$$

  SciTegic01161211222D

 41 45  0  0  0  0            999 V2000
    4.8944   -5.2208    0.0000 C   0  0
    4.8932   -6.0482    0.0000 C   0  0
    5.6081   -6.4610    0.0000 C   0  0
    5.6063   -4.8080    0.0000 C   0  0
    6.3216   -5.2172    0.0000 C   0  0
    6.3224   -6.0440    0.0000 C   0  0
    7.0377   -6.4550    0.0000 N   0  0
    7.7527   -6.0402    0.0000 C   0  0
    7.7480   -5.2102    0.0000 N   0  0
    7.0321   -4.8030    0.0000 C   0  0
    7.0277   -3.9780    0.0000 N   0  0
    7.7404   -3.5672    0.0000 C   0  0
    7.7381   -2.7458    0.0000 C   0  0
    7.0232   -2.3332    0.0000 N   0  0
    6.3091   -2.7483    0.0000 C   0  0
    6.3099   -3.5759    0.0000 C   0  0
    7.0220   -1.5082    0.0000 C   0  0
    7.7358   -1.0946    0.0000 N   0  0
    6.3069   -1.0968    0.0000 O   0  0
    8.4509   -1.5060    0.0000 C   0  0
    8.4485   -2.3303    0.0000 C   0  0
    9.1627   -2.7416    0.0000 C   0  0
    9.8776   -2.3279    0.0000 C   0  0
    9.8736   -1.4987    0.0000 C   0  0
    9.1588   -1.0911    0.0000 C   0  0
   10.5932   -2.7384    0.0000 O   0  0
   11.3065   -2.3239    0.0000 C   0  0
   12.0221   -2.7343    0.0000 C   0  0
   11.3041   -1.4989    0.0000 C   0  0
    4.1798   -4.8085    0.0000 O   0  0
    3.4655   -5.2211    0.0000 C   0  0
    4.1792   -6.4583    0.0000 O   0  0
    3.4667   -6.0458    0.0000 C   0  0
    2.7542   -6.4583    0.0000 C   0  0
    2.0417   -6.0458    0.0000 C   0  0
    1.3292   -6.4583    0.0000 N   0  0
    0.6158   -6.0453    0.0000 C   0  0
   -0.0945   -6.4543    0.0000 C   0  0
   -0.0978   -7.2780    0.0000 C   0  0
    0.6155   -7.6910    0.0000 C   0  0
    1.3321   -7.2803    0.0000 C   0  0
  4  1  1  0
 18 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
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  2  3  1  0
 23 26  1  0
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 27 29  1  0
  1  2  2  0
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 11 16  1  0
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 32 33  1  0
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 35 36  1  0
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  5  4  2  0
 17 18  1  0
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 17 19  2  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00090>
7.06298389253519

><pIC50 value against TTDS00270>
6.76955107862173

$$$$

  SciTegic06011109532D

 25 26  0  0  0  0            999 V2000
    9.8522    1.9847    0.0000 C   0  0
    9.8511    1.1575    0.0000 C   0  0
   10.5654    0.7447    0.0000 C   0  0
   11.2813    1.1580    0.0000 C   0  0
   11.2786    1.9882    0.0000 C   0  0
   10.5637    2.3975    0.0000 C   0  0
   11.9917    2.4030    0.0000 N   0  0
   12.7076    1.9929    0.0000 C   0  0
   13.4207    2.4079    0.0000 N   0  0
   12.7104    1.1679    0.0000 O   0  0
   10.5615    3.2225    0.0000 Cl  0  0
    9.1362    0.7456    0.0000 O   0  0
    9.1356   -0.0794    0.0000 C   0  0
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    8.4176   -1.3110    0.0000 C   0  0
    9.1323   -1.7250    0.0000 N   0  0
    9.8495   -1.3087    0.0000 C   0  0
    9.8471   -0.4858    0.0000 N   0  0
    7.7026   -1.7225    0.0000 N   0  0
    7.7059   -0.0714    0.0000 C   0  0
    6.9897   -0.4810    0.0000 N   0  0
    6.2769   -0.0656    0.0000 O   0  0
    5.5608   -0.4752    0.0000 C   0  0
   14.1365    1.9978    0.0000 C   0  0
   14.8496    2.4127    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 14 20  1  0
  8 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  5  6  2  0
  9 24  1  0
  2 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00090>
5.31875876262441

><pIC50 value against TTDS00270>
6.28988263488818

$$$$

  SciTegic01091216402D

 23 25  0  0  0  0            999 V2000
   -3.6222   -9.4853    0.0000 C   0  0
   -2.9601   -9.9758    0.0000 N   0  0
   -2.2889   -9.4976    0.0000 N   0  0
   -2.5362   -8.7115    0.0000 C   0  0
   -3.3602   -8.7040    0.0000 N   0  0
   -2.1311   -7.9906    0.0000 N   0  0
   -1.3054   -7.9809    0.0000 C   0  0
   -0.8875   -8.6911    0.0000 C   0  0
   -0.0626   -8.6819    0.0000 C   0  0
    0.3427   -7.9614    0.0000 C   0  0
   -0.0829   -7.2488    0.0000 C   0  0
   -0.9064   -7.2616    0.0000 C   0  0
   -2.9692  -10.7988    0.0000 C   0  0
   -3.6897  -11.2044    0.0000 N   0  0
   -3.6978  -12.0293    0.0000 C   0  0
   -2.9860  -12.4497    0.0000 C   0  0
   -2.2647  -12.0390    0.0000 C   0  0
   -2.2602  -11.2154    0.0000 C   0  0
   -4.4099   -9.7331    0.0000 N   0  0
    1.1685   -7.9507    0.0000 N   0  0
    1.5720   -7.2303    0.0000 C   0  0
    2.3977   -7.2197    0.0000 C   0  0
    1.1499   -6.5206    0.0000 O   0  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 10 20  1  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
M  END

><pIC50 value against TTDS00090>
7.92081875395237

><pIC50 value against TTDS00270>
6.61978875828839

$$$$

  SciTegic01161211222D

 35 38  0  0  0  0            999 V2000
    3.4130   -8.7312    0.0000 C   0  0
    3.4118   -9.5588    0.0000 C   0  0
    4.1247   -9.9717    0.0000 C   0  0
    4.8441   -9.5583    0.0000 C   0  0
    4.8409   -8.7272    0.0000 C   0  0
    4.1227   -8.3184    0.0000 C   0  0
    4.1237  -10.7919    0.0000 C   0  0
    4.1195  -12.4412    0.0000 C   0  0
    4.8370  -12.0255    0.0000 C   0  0
    4.8352  -11.2026    0.0000 C   0  0
    4.1188   -7.4934    0.0000 N   0  0
    4.8314   -7.0776    0.0000 C   0  0
    4.8276   -6.2526    0.0000 O   0  0
    5.5477   -7.4867    0.0000 N   0  0
    6.2603   -7.0709    0.0000 C   0  0
    6.9774   -7.4832    0.0000 C   0  0
    7.6894   -7.0680    0.0000 C   0  0
    7.6860   -6.2422    0.0000 C   0  0
    6.9646   -5.8332    0.0000 C   0  0
    6.2556   -6.2506    0.0000 C   0  0
    3.4052  -12.0267    0.0000 C   0  0
    3.4107  -11.1994    0.0000 C   0  0
    2.6256  -10.9385    0.0000 C   0  0
    2.1348  -11.6047    0.0000 N   0  0
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    2.3759  -10.1522    0.0000 N   0  0
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    4.1193  -13.2662    0.0000 O   0  0
    3.4046  -13.6785    0.0000 C   0  0
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    2.6897  -14.9158    0.0000 N   0  0
    2.6895  -15.7408    0.0000 C   0  0
    1.9754  -14.5031    0.0000 C   0  0
    1.9757  -13.6781    0.0000 C   0  0
    3.4038  -16.1535    0.0000 C   0  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
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 25 21  1  0
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 17 27  1  0
  6  1  1  0
  8 28  1  0
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  1  2  2  0
 29 30  1  0
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  7 22  2  0
 31 32  1  0
 14 15  1  0
 31 33  1  0
  3  4  2  0
 33 34  1  0
 15 16  2  0
 32 35  1  0
M  END

><pIC50 value against TTDS00090>
7.22184874961636

><pIC50 value against TTDS00270>
7.21467016498923

$$$$

  CDK    9/16/09,9:59

 42 47  0  0  0  0  0  0  0  0999 V2000
   15.2194    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2182   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331   -1.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9313    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6466    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6474   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3627   -1.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0777   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3571    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034   -1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7893   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0812    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3655    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3527    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3644   -1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6482   -2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6496   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0765   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5459   -4.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3680   -4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7849    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5019    0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6508    0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2138    0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9308    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6486    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2213    1.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2198    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109    2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    3.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    3.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
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 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
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 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
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 31 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
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 39 40  1  0  0  0  0 
  7 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
7.38721614328026

><pIC50 value against TTDS00270>
7.88605664769316

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    2.9389  -16.8081    0.0000 C   0  0
    2.9376  -17.6364    0.0000 C   0  0
    3.6512  -18.0497    0.0000 C   0  0
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    4.3681  -16.8041    0.0000 C   0  0
    3.6492  -16.3950    0.0000 C   0  0
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    4.3585  -15.1530    0.0000 C   0  0
    4.3547  -14.3273    0.0000 O   0  0
    5.0755  -15.5626    0.0000 N   0  0
    5.7888  -15.1464    0.0000 C   0  0
    6.5028  -15.5568    0.0000 C   0  0
    7.2156  -15.1413    0.0000 C   0  0
    7.2121  -14.3148    0.0000 C   0  0
    6.4901  -13.9055    0.0000 C   0  0
    5.7803  -14.3233    0.0000 C   0  0
    3.6499  -18.8719    0.0000 C   0  0
    4.3165  -20.0298    0.0000 S   0  0
    4.4038  -19.2088    0.0000 C   0  0
    3.5085  -20.2004    0.0000 C   0  0
    3.1015  -19.4868    0.0000 C   0  0
    2.2816  -19.4835    0.0000 C   0  0
    1.8681  -20.1932    0.0000 N   0  0
    2.2801  -20.9077    0.0000 C   0  0
    3.0986  -20.9074    0.0000 N   0  0
    1.8717  -18.7667    0.0000 N   0  0
    7.9324  -15.5512    0.0000 C   0  0
    2.2235  -16.3959    0.0000 O   0  0
    2.2227  -15.5702    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00090>
6.88605664769316

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    2.1706  -27.1694    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8870  -26.7560    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8841  -25.9255    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1688  -25.5164    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.8783  -24.2802    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1600  -23.0448    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4444  -23.4639    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500  -24.2867    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6687  -27.0113    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4557  -26.7565    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4555  -25.9286    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6673  -25.6743    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.4100  -24.8905    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1564  -22.2198    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.2894  -20.9785    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5711  -20.5727    0.0000 F   0  0  0  0  0  0           0  0  0
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    2.8847  -28.4070    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5958  -28.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4725  -29.1217    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3007  -27.6946    0.0000 F   0  0  0  0  0  0           0  0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
 15 11  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.23657200643706

><pIC50 value against TTDS00270>
6.53165266958784

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   -4.0898    0.7242    0.0000 C   0  0
   -4.0911   -0.1034    0.0000 C   0  0
   -3.3781   -0.5163    0.0000 C   0  0
   -2.6588   -0.1028    0.0000 C   0  0
   -2.6619    0.7282    0.0000 C   0  0
   -3.3801    1.1369    0.0000 C   0  0
   -3.3839    1.9619    0.0000 N   0  0
   -2.6715    2.3778    0.0000 C   0  0
   -2.6753    3.2028    0.0000 O   0  0
   -1.9551    1.9686    0.0000 N   0  0
   -1.2425    2.3844    0.0000 C   0  0
   -0.5291    1.9743    0.0000 C   0  0
    0.1829    2.3894    0.0000 C   0  0
    0.1795    3.2152    0.0000 C   0  0
   -0.5418    3.6242    0.0000 C   0  0
   -1.2510    3.2067    0.0000 C   0  0
    0.8991    1.9799    0.0000 C   0  0
   -3.3795   -1.3413    0.0000 C   0  0
   -3.3833   -2.9857    0.0000 C   0  0
   -2.6658   -2.5701    0.0000 C   0  0
   -2.6676   -1.7472    0.0000 C   0  0
   -4.0976   -2.5713    0.0000 C   0  0
   -4.0967   -1.7440    0.0000 C   0  0
   -4.8833   -1.4874    0.0000 C   0  0
   -5.3703   -2.1563    0.0000 N   0  0
   -4.8847   -2.8260    0.0000 N   0  0
   -5.1373   -0.7025    0.0000 N   0  0
   -3.3836   -3.8107    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
M  END

><pIC50 value against TTDS00090>
7.85387196432176

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   24.2094  -15.3326    0.0000 C   0  0
   24.2082  -16.1595    0.0000 C   0  0
   24.9225  -16.5722    0.0000 C   0  0
   24.9208  -14.9201    0.0000 C   0  0
   25.6405  -16.1566    0.0000 C   0  0
   25.6357  -15.3290    0.0000 C   0  0
   26.2964  -16.6708    0.0000 N   0  0
   27.1066  -16.4778    0.0000 C   0  0
   27.4588  -15.7236    0.0000 C   0  0
   26.2780  -14.8061    0.0000 C   0  0
   27.0942  -14.9776    0.0000 C   0  0
   27.6487  -14.3573    0.0000 C   0  0
   27.3884  -13.5652    0.0000 N   0  0
   26.5683  -13.3970    0.0000 C   0  0
   26.0173  -14.0187    0.0000 N   0  0
   26.3076  -12.6148    0.0000 N   0  0
   25.4998  -12.4494    0.0000 C   0  0
   25.2446  -11.6669    0.0000 C   0  0
   24.4376  -11.5014    0.0000 N   0  0
   23.8896  -12.1187    0.0000 C   0  0
   24.1541  -12.9041    0.0000 C   0  0
   24.9604  -13.0659    0.0000 C   0  0
   27.6276  -17.1169    0.0000 S   0  0
   23.6092  -13.5229    0.0000 C   0  0
   22.8008  -13.3603    0.0000 C   0  0
   22.2559  -13.9791    0.0000 C   0  0
   21.4476  -13.8166    0.0000 N   0  0
   20.9026  -14.4353    0.0000 C   0  0
   21.1841  -13.0352    0.0000 C   0  0
   25.7936  -11.0520    0.0000 C   0  0
   23.4938  -16.5712    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00090>
6.13667713987954

><pIC50 value against TTDS00270>
6.21467016498923

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.9482    0.9249    0.0000 C   0  0
   -3.9495    0.0981    0.0000 C   0  0
   -3.2372   -0.3143    0.0000 C   0  0
   -2.5187    0.0987    0.0000 C   0  0
   -2.5218    0.9288    0.0000 C   0  0
   -3.2392    1.3373    0.0000 C   0  0
   -3.2382   -1.1335    0.0000 C   0  0
   -3.2424   -2.7812    0.0000 C   0  0
   -2.5256   -2.3659    0.0000 C   0  0
   -2.5275   -1.5439    0.0000 C   0  0
   -3.2431    2.1614    0.0000 N   0  0
   -2.5313    2.5767    0.0000 C   0  0
   -2.5352    3.4008    0.0000 O   0  0
   -1.8157    2.1680    0.0000 N   0  0
   -1.1039    2.5834    0.0000 C   0  0
   -0.3876    2.1716    0.0000 C   0  0
    0.3237    2.5863    0.0000 C   0  0
    0.3203    3.4113    0.0000 C   0  0
   -0.4003    3.8198    0.0000 C   0  0
   -1.1087    3.4028    0.0000 C   0  0
    1.0392    2.1772    0.0000 C   0  0
   -3.9560   -2.3671    0.0000 C   0  0
   -3.9505   -1.5408    0.0000 C   0  0
   -4.7348   -1.2801    0.0000 C   0  0
   -5.2250   -1.9455    0.0000 N   0  0
   -4.7437   -2.6172    0.0000 N   0  0
   -4.9841   -0.4946    0.0000 N   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 23  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 22  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 17 21  1  0
 22 23  1  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
  5  6  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 11 12  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00090>
7.92081875395237

><pIC50 value against TTDS00270>
7.76955107862173

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   24.0486  -13.0166    0.0000 C   0  0
   24.0474  -13.8440    0.0000 C   0  0
   24.7622  -14.2569    0.0000 C   0  0
   25.4787  -13.8435    0.0000 C   0  0
   25.4758  -13.0130    0.0000 C   0  0
   24.7604  -12.6039    0.0000 N   0  0
   24.7620  -15.0819    0.0000 C   0  0
   24.0477  -15.4914    0.0000 C   0  0
   24.0472  -16.3156    0.0000 C   0  0
   24.7621  -16.7291    0.0000 C   0  0
   25.4790  -16.3124    0.0000 N   0  0
   25.4760  -15.4895    0.0000 C   0  0
   24.7630  -17.5541    0.0000 O   0  0
   23.3303  -16.7294    0.0000 N   0  0
   22.6159  -16.3169    0.0000 C   0  0
   21.9014  -16.7293    0.0000 C   0  0
   22.6160  -15.4919    0.0000 O   0  0
   21.1882  -16.3127    0.0000 C   0  0
   20.4742  -16.7244    0.0000 C   0  0
   20.4737  -17.5503    0.0000 C   0  0
   21.1932  -17.9627    0.0000 C   0  0
   21.9042  -17.5486    0.0000 C   0  0
   19.7598  -17.9637    0.0000 N   0  0
   19.0469  -17.5492    0.0000 C   0  0
   18.3351  -17.9591    0.0000 C   0  0
   18.3318  -18.7845    0.0000 C   0  0
   19.0467  -19.1983    0.0000 C   0  0
   19.7647  -18.7867    0.0000 C   0  0
   26.1887  -12.5978    0.0000 N   0  0
   26.9047  -13.0076    0.0000 C   0  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 16  1  0
 10 11  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 11 12  1  0
 12  7  2  0
  6  1  1  0
 10 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  2  2  0
  5 29  1  0
  9 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00090>
8.22184874961636

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

          11280715242D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583   -6.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -5.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -6.9292    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 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11 27  1  0     0  0
 12  7  1  0     0  0
 13 12  2  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  3  2  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 30  1  0     0  0
 25 13  1  0     0  0
 26 12  1  0     0  0
 27 33  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 11  1  0     0  0
 33 35  1  0     0  0
 34 23  1  0     0  0
 35 25  1  0     0  0
 21 36  1  0     0  0
 37 21  1  0     0  0
 38 26  1  0     0  0
 39 34  1  0     0  0
 40 34  1  0     0  0
 41 32  1  0     0  0
 42 41  1  0     0  0
  9 13  1  0     0  0
 15  8  1  0     0  0
 18  4  1  0     0  0
 24 31  2  0     0  0
 42 37  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.69897000433602

><pIC50 value against TTDS00270>
7.79588001734407

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
6.56863623584101

><pIC50 value against TTDS00270>
5.72124639904717

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00090>
7.56863623584101

><pIC50 value against TTDS00270>
6.74

$$$$

  SciTegic05061116452D

 25 26  0  0  0  0            999 V2000
   -3.5681   -1.9708    0.0000 C   0  0
   -3.5693   -2.7982    0.0000 C   0  0
   -2.8544   -3.2110    0.0000 C   0  0
   -2.8562   -1.5580    0.0000 C   0  0
   -2.1409   -1.9672    0.0000 C   0  0
   -2.1421   -2.8002    0.0000 C   0  0
   -1.4252   -3.2155    0.0000 C   0  0
   -1.4228   -1.5494    0.0000 C   0  0
   -1.4227   -0.7244    0.0000 O   0  0
   -1.4264   -4.0405    0.0000 C   0  0
   -0.7125   -4.4540    0.0000 C   0  0
    0.0026   -4.0426    0.0000 C   0  0
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    1.4327   -3.2196    0.0000 C   0  0
    0.7188   -2.8061    0.0000 C   0  0  1  0  0  0
    0.7200   -1.9811    0.0000 C   0  0
    0.0061   -1.5676    0.0000 C   0  0  2  0  0  0
    0.0073   -0.7426    0.0000 C   0  0
   -0.7089   -1.9790    0.0000 O   0  0
   -2.8587   -0.7330    0.0000 O   0  0
   -4.2841   -3.2101    0.0000 O   0  0
   -4.9982   -2.7970    0.0000 C   0  0
    2.1454   -4.4581    0.0000 O   0  0
    0.0038   -3.2176    0.0000 Br  0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
 20  8  1  0
 17 18  1  0
  5  4  2  0
 18 19  1  1
  8  9  2  0
 18 20  1  0
  4  1  1  0
  4 21  1  0
  7 10  2  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 14 24  2  0
 16 25  1  6
M  END

><pIC50 value against TTDS00090>
5.60205999132796

><pIC50 value against TTDS00270>
5.55284196865778

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
    3.1062  -10.1954    0.0000 N   0  0
    3.7751   -9.7133    0.0000 C   0  0
    3.5184   -8.9255    0.0000 C   0  0
    2.6939   -8.9255    0.0000 C   0  0
    2.4373   -9.7133    0.0000 C   0  0
   -0.4970  -11.2059    0.0000 C   0  0
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    1.7157  -10.9457    0.0000 C   0  0
    3.0252  -11.6145    0.0000 O   0  0
    1.7208  -10.1212    0.0000 C   0  0
   -1.2125  -12.4445    0.0000 N   0  0
   -1.9263  -12.0316    0.0000 C   0  0
   -2.6406  -12.4433    0.0000 N   0  0
   -1.9256  -11.2071    0.0000 O   0  0
   -3.3543  -12.0305    0.0000 C   0  0
   -3.3488  -11.2050    0.0000 C   0  0
   -4.0617  -10.7923    0.0000 C   0  0
   -4.7771  -11.2040    0.0000 C   0  0
   -4.7751  -12.0327    0.0000 C   0  0
   -4.0616  -12.4418    0.0000 C   0  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
M  END

><pIC50 value against TTDS00090>
8.63827216398241

><pIC50 value against TTDS00270>
8.29242982390206

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.5139   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5151  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1997  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1979   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9133   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7040  -10.8590    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7036   -9.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1936  -10.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9879   -9.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9888   -9.0982    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.4420  -10.1639    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.2847  -11.5441    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.0449  -10.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2290  -11.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9434  -12.2533    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6556  -11.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3678  -12.2514    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3718  -13.0767    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6574  -13.4912    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9390  -13.0804    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0878  -13.4867    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
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 19 20  2  0     0  0
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 16 21  1  0     0  0
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 21 22  3  0     0  0
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 23 24  1  0     0  0
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 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
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  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 10 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.65757731917779

><pIC50 value against TTDS00270>
7.30980391997149

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.0264  -10.8666    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0276  -11.6940    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3128  -12.1069    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3146  -10.4539    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5982  -11.6894    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5992  -10.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9511  -10.3412    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9457  -12.2057    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1414  -10.5188    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1359  -12.0168    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7808  -11.2653    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6307   -9.8716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1865   -9.9922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6976   -9.3455    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3926   -8.5780    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4284   -8.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9358   -9.1088    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3170   -9.6289    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.2299   -7.3996    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0256   -8.8139    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0464   -7.5176    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3495   -8.2851    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1652   -8.4033    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6765   -7.7547    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3663   -6.9856    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5515   -6.8711    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2424   -6.1062    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4709   -9.1695    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8792   -9.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7284   -9.5290    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2167   -8.8167    0.0000 F   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 25 30  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 30 32  1  0     0  0
 15 16  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDS00270>
7.95860731484177

$$$$

          08180812472D 1   1.00000     0.00000     0

 18 21  0     0  0            999 V2000
    6.7392  -23.2100    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0684  -22.7328    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4052  -23.2192    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6663  -24.0018    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4910  -23.9989    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0014  -24.4922    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5788  -23.2259    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3285  -24.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0231  -22.6142    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2193  -22.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9672  -23.5787    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5246  -24.1865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9775  -24.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7986  -24.5714    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2889  -25.2362    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9581  -25.9919    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1370  -26.0827    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6467  -25.4178    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  1  5  2  0     0  0
  7  8  1  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  8 12  2  0     0  0
  7  9  2  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 13 18  2  0     0  0
  5 13  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.52287874528034

><pIC50 value against TTDS00270>
6.52287874528034

$$$$

  CDK    9/16/09,9:59

 41 46  0  0  0  0  0  0  0  0999 V2000
   -1.9014  -19.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026  -20.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878  -20.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896  -19.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742  -19.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734  -20.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419  -20.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569  -20.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362  -19.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174  -20.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315  -20.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263  -19.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396  -19.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554  -19.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534  -20.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395  -20.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -18.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436  -21.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726  -21.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713  -22.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557  -21.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606  -22.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480  -23.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251  -24.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472  -24.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780  -23.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641  -19.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810  -19.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591  -18.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701  -19.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907  -19.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010  -19.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074  -18.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6135  -17.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3301  -18.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369  -19.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6187  -19.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0420  -17.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930  -19.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100  -19.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  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 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  2  0  0  0  0 
 29 40  1  0  0  0  0 
  7 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
7.44369749923271

><pIC50 value against TTDS00270>
8.22184874961636

$$$$

  SciTegic01091216402D

 30 33  0  0  0  0            999 V2000
    7.6109  -20.8659    0.0000 C   0  0
    8.2725  -21.3560    0.0000 N   0  0
    8.9431  -20.8782    0.0000 N   0  0
    8.6959  -20.0928    0.0000 C   0  0
    7.8727  -20.0853    0.0000 N   0  0
    9.1008  -19.3724    0.0000 N   0  0
    9.9257  -19.3628    0.0000 C   0  0
   10.3433  -20.0724    0.0000 C   0  0
   11.1675  -20.0632    0.0000 C   0  0
   11.5726  -19.3433    0.0000 C   0  0
   11.1473  -18.6312    0.0000 C   0  0
   10.3245  -18.6440    0.0000 C   0  0
    8.2634  -22.1783    0.0000 C   0  0
    7.5434  -22.5836    0.0000 N   0  0
    7.5354  -23.4078    0.0000 C   0  0
    8.2466  -23.8279    0.0000 C   0  0
    8.9673  -23.4175    0.0000 C   0  0
    8.9718  -22.5946    0.0000 C   0  0
    6.8239  -21.1136    0.0000 N   0  0
   12.3975  -19.3326    0.0000 C   0  0
   12.8009  -18.6127    0.0000 O   0  0
   13.6443  -20.0311    0.0000 C   0  0
   14.0661  -20.7401    0.0000 C   0  0
   14.8911  -20.7295    0.0000 N   0  0
   15.3079  -21.4392    0.0000 C   0  0
   16.1293  -21.4305    0.0000 C   0  0
   16.5365  -20.7124    0.0000 O   0  0
   16.1158  -20.0015    0.0000 C   0  0
   15.2882  -20.0086    0.0000 C   0  0
   12.8194  -20.0418    0.0000 C   0  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
 10 20  1  0
  9 10  2  0
 20 30  1  0
  5  1  2  0
 20 21  1  0
 10 11  1  0
 30 22  1  0
  1  2  1  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 24 25  1  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00090>
8.15490195998574

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.8456  -10.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5620   -9.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5591   -9.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8438   -8.6872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8384   -7.8651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5533   -7.4510    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5512   -6.6268    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8350   -6.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1194   -6.6347    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1250   -7.4575    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3437  -10.1822    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1307   -9.9273    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1305   -9.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3423   -8.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8582   -9.5168    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0850   -8.0613    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8314   -5.3906    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5441   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2603   -5.3845    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5405   -4.1501    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9730   -4.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6858   -5.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3980   -4.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3949   -4.1413    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6736   -3.7321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9644   -4.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2461   -3.7435    0.0000 F   0  0  0  0  0  0           0  0  0
   17.1141   -5.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8473  -11.1629    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5617  -11.5756    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.44369749923271

><pIC50 value against TTDS00270>
7.36653154442041

$$$$

  CDK    9/16/09,9:59

 39 44  0  0  0  0  0  0  0  0999 V2000
   13.7486    0.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622   -0.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4604    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1758    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1766    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8919   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6069    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6021    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8862    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326   -0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6104    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8936   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1774   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1787   -2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8980   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0751   -3.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8972   -3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2280   -3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3141    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0310    0.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3091    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  7 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  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 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
9

><pIC50 value against TTDS00270>
7.69897000433602

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
    1.3353   -7.1699    0.0000 C   0  0
    1.3341   -7.9965    0.0000 C   0  0
    2.0462   -8.4090    0.0000 C   0  0
    2.7649   -7.9961    0.0000 C   0  0
    2.7617   -7.1658    0.0000 C   0  0
    2.0443   -6.7575    0.0000 C   0  0
    2.0453   -9.2283    0.0000 C   0  0
    2.0411  -10.8759    0.0000 C   0  0
    2.7578  -10.4606    0.0000 C   0  0
    2.7560   -9.6386    0.0000 C   0  0
    2.0404   -5.9334    0.0000 N   0  0
    2.7522   -5.5180    0.0000 C   0  0
    2.7484   -4.6939    0.0000 O   0  0
    3.4678   -5.9266    0.0000 N   0  0
    4.1796   -5.5113    0.0000 C   0  0
    4.8959   -5.9231    0.0000 C   0  0
    5.6072   -5.5084    0.0000 C   0  0
    5.6038   -4.6834    0.0000 C   0  0
    4.8832   -4.2749    0.0000 C   0  0
    4.1749   -4.6919    0.0000 C   0  0
    1.3275  -10.4618    0.0000 C   0  0
    1.3330   -9.6354    0.0000 C   0  0
    0.5488   -9.3748    0.0000 C   0  0
    0.0585  -10.0402    0.0000 N   0  0
    0.5399  -10.7119    0.0000 N   0  0
    0.2993   -8.5893    0.0000 N   0  0
    6.3151   -4.2671    0.0000 F   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 18 27  1  0
M  END

><pIC50 value against TTDS00090>
7.58502665202918

><pIC50 value against TTDS00270>
7.69897000433602

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00090>
8.49485002168009

><pIC50 value against TTDS00270>
8

$$$$

  SciTegic01161211253D

 28 31  0  0  0  0            999 V2000
   15.3172   -9.1054    0.0000 N   0  0
   15.9863   -8.6230    0.0000 C   0  0
   15.7297   -7.8352    0.0000 C   0  0
   14.9050   -7.8352    0.0000 C   0  0
   14.6483   -8.6230    0.0000 C   0  0
   11.7138  -10.1160    0.0000 C   0  0
   11.7126  -10.9429    0.0000 C   0  0
   12.4270  -11.3554    0.0000 C   0  0
   12.4251   -9.7033    0.0000 C   0  0
   13.1403  -10.1124    0.0000 C   0  0
   13.1406  -10.9383    0.0000 C   0  0
   13.9262  -11.1933    0.0000 N   0  0
   14.4117  -10.5249    0.0000 C   0  0
   13.9266   -9.8556    0.0000 C   0  0
   15.2362  -10.5246    0.0000 O   0  0
   13.9316   -9.0311    0.0000 C   0  0
   10.9980  -11.3545    0.0000 N   0  0
   10.2844  -10.9417    0.0000 C   0  0
    9.5699  -11.3534    0.0000 N   0  0
   10.2851  -10.1172    0.0000 O   0  0
    8.8562  -10.9406    0.0000 C   0  0
    8.8616  -10.1151    0.0000 C   0  0
    8.1485   -9.7022    0.0000 C   0  0
    7.4332  -10.1141    0.0000 C   0  0
    7.4352  -10.9429    0.0000 C   0  0
    8.1486  -11.3518    0.0000 C   0  0
    6.7188   -9.7021    0.0000 O   0  0
    6.7184   -8.8776    0.0000 C   0  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00090>
8.85387196432176

><pIC50 value against TTDS00270>
8.82390874094432

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    8.6789  -26.8444    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3953  -26.4310    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3925  -25.6005    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6771  -25.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6718  -24.3692    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3867  -23.9552    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3846  -23.1310    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6683  -22.7198    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9527  -23.1389    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9583  -23.9617    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1770  -26.6863    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9641  -26.4315    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9638  -25.6036    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1756  -25.3493    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6915  -26.0210    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9184  -24.5655    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6648  -21.8948    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3774  -21.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0937  -21.8886    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3739  -20.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8064  -21.4730    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5192  -21.8862    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2313  -21.4713    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2282  -20.6455    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5070  -20.2362    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7977  -20.6535    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0794  -20.2477    0.0000 F   0  0  0  0  0  0           0  0  0
   12.9474  -21.8811    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6787  -27.6694    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9641  -28.0817    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5359  -28.9076    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2517  -29.3197    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9626  -28.9082    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2482  -27.6707    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5311  -28.0839    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
 31 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 30  1  0     0  0
 30 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.08618614761628

><pIC50 value against TTDS00270>
6.94309514866353

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -3.9294   -2.6860    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2130   -2.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2159   -1.4422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9312   -1.0330    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9366   -0.2109    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2217    0.2031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2238    1.0274    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9400    1.4385    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6556    1.0195    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6500    0.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4313   -2.5280    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6443   -2.2732    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6445   -1.4452    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4327   -1.1910    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9168   -1.8627    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.6900   -0.4072    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9436    2.2635    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2309    2.6791    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5147    2.2697    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2345    3.5041    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8020    2.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0892    2.2721    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3770    2.6870    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3801    3.5129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1014    3.9221    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8106    3.5049    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.15490195998574

><pIC50 value against TTDS00270>
7.74472749489669

$$$$

  SciTegic01091216402D

 29 32  0  0  0  0            999 V2000
    4.7479   -1.4696    0.0000 C   0  0
    5.4100   -1.9602    0.0000 N   0  0
    6.0812   -1.4820    0.0000 N   0  0
    5.8339   -0.6959    0.0000 C   0  0
    5.0098   -0.6883    0.0000 N   0  0
    6.2390    0.0250    0.0000 N   0  0
    7.0647    0.0346    0.0000 C   0  0
    7.4826   -0.6755    0.0000 C   0  0
    8.3075   -0.6662    0.0000 C   0  0
    8.7128    0.0541    0.0000 C   0  0
    8.2872    0.7668    0.0000 C   0  0
    7.4637    0.7541    0.0000 C   0  0
    5.4009   -2.7832    0.0000 C   0  0
    4.6803   -3.1888    0.0000 N   0  0
    4.6723   -4.0137    0.0000 C   0  0
    5.3841   -4.4340    0.0000 C   0  0
    6.1054   -4.0234    0.0000 C   0  0
    6.1099   -3.1998    0.0000 C   0  0
    3.9602   -1.7175    0.0000 N   0  0
    5.3785   -5.2624    0.0000 C   0  0
    5.3719   -6.0880    0.0000 N   0  0
    7.0432    1.4653    0.0000 O   0  0
    6.2175    1.4518    0.0000 C   0  0
    9.5391    0.0623    0.0000 N   0  0
    9.9600   -0.6493    0.0000 C   0  0
   10.7822   -0.6406    0.0000 C   0  0
   11.1896    0.0781    0.0000 O   0  0
   10.7688    0.7896    0.0000 C   0  0
    9.9404    0.7825    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  3  0
 16 20  1  0
  5  1  2  0
 10 11  1  0
 22 23  1  0
 12 22  1  0
 24 25  1  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 10 24  1  0
M  END

><pIC50 value against TTDS00090>
7.65757731917779

><pIC50 value against TTDS00270>
6.68824613894425

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.0223  -22.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0234  -22.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3086  -23.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3104  -21.6372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4050  -22.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4052  -22.8774    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1957  -23.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1953  -21.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6853  -22.4653    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4796  -22.2081    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4805  -21.3732    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6867  -21.1145    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1488  -22.6930    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479  -23.5180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9323  -23.7737    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4180  -23.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9337  -22.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3084  -24.1152    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0227  -24.5279    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7373  -24.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0225  -25.3529    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2430  -23.1076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -23.8186    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292  -23.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5388  -24.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3630  -24.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7764  -23.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3594  -23.1022    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5366  -23.1054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4517  -24.5283    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1663  -24.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8806  -24.5287    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5952  -24.1164    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3096  -24.5291    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.20481541031758

><pIC50 value against TTDS00270>
5.36351210364664

$$$$

          11290714372D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   11.7102  -19.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4262  -19.0626    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4234  -18.2326    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7084  -17.8236    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2091  -19.3178    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9958  -19.0631    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9955  -18.2356    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2077  -17.9815    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7239  -18.6529    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7040  -17.0024    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4189  -16.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4173  -15.7654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7017  -15.3539    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9862  -15.7722    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9912  -16.5947    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9507  -17.1981    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6987  -14.5293    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4114  -14.1145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4085  -13.2899    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1270  -14.5241    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8396  -14.1094    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5541  -14.5228    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2663  -14.1087    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2637  -13.2832    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5431  -12.8737    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8339  -13.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9816  -14.5187    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.60205999132796

><pIC50 value against TTDS00270>
7.82390874094432

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    9.7736  -15.4916    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7724  -16.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4872  -16.7319    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4854  -15.0789    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2018  -16.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2008  -15.4880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8489  -14.9662    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8543  -16.8307    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6586  -15.1438    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6641  -16.6418    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0192  -15.8903    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1693  -14.4966    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9865  -14.6172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4976  -13.9705    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1926  -13.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3716  -13.0860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8642  -13.7338    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4830  -14.2539    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7030  -12.5549    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5195  -12.6728    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0299  -12.0246    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8256  -13.4389    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8464  -12.1426    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1495  -12.9101    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9652  -13.0283    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4765  -12.3797    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1663  -11.6106    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3515  -11.4961    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6744  -10.9607    0.0000 C   0  0  3  0  0  0           0  0  0
   19.0792  -10.2417    0.0000 F   0  0  0  0  0  0           0  0  0
   19.3608  -11.4184    0.0000 F   0  0  0  0  0  0           0  0  0
   17.9880  -10.5030    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDS00270>
8.22184874961636

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   10.4840    0.1649    0.0000 C   0  0
   10.4827   -0.6622    0.0000 C   0  0
   11.1953   -1.0749    0.0000 C   0  0
   11.9142   -0.6617    0.0000 C   0  0
   11.9110    0.1690    0.0000 C   0  0
   11.1933    0.5775    0.0000 C   0  0
   11.1942   -1.8946    0.0000 C   0  0
   11.1900   -3.5430    0.0000 C   0  0
   11.9072   -3.1276    0.0000 C   0  0
   11.9054   -2.3051    0.0000 C   0  0
   11.1894    1.4021    0.0000 N   0  0
   11.9016    1.8176    0.0000 C   0  0
   11.8977    2.6422    0.0000 O   0  0
   12.6176    1.4088    0.0000 N   0  0
   13.3297    1.8243    0.0000 C   0  0
   14.0464    1.4123    0.0000 C   0  0
   14.7581    1.8272    0.0000 C   0  0
   14.7547    2.6526    0.0000 C   0  0
   14.0336    3.0614    0.0000 C   0  0
   13.3250    2.6442    0.0000 C   0  0
   10.4761   -3.1288    0.0000 C   0  0
   10.4816   -2.3019    0.0000 C   0  0
    9.6969   -2.0411    0.0000 C   0  0
    9.2064   -2.7069    0.0000 N   0  0
    9.6880   -3.3790    0.0000 N   0  0
    9.4474   -1.2553    0.0000 N   0  0
   15.4738    1.4180    0.0000 C   0  0
   11.1898   -4.3676    0.0000 Br  0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
M  END

><pIC50 value against TTDS00090>
7.88605664769316

><pIC50 value against TTDS00270>
7.4089353929735

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   13.0009    0.0367    0.0000 C   0  0
   12.9996   -0.7909    0.0000 C   0  0
   13.7126   -1.2038    0.0000 C   0  0
   14.4318   -0.7903    0.0000 C   0  0
   14.4288    0.0407    0.0000 C   0  0
   13.7106    0.4494    0.0000 C   0  0
   13.7067    1.2744    0.0000 N   0  0
   14.4192    1.6903    0.0000 C   0  0
   14.4153    2.5153    0.0000 O   0  0
   15.1356    1.2811    0.0000 N   0  0
   15.8481    1.6969    0.0000 C   0  0
   16.5616    1.2868    0.0000 C   0  0
   17.2736    1.7020    0.0000 C   0  0
   17.2702    2.5277    0.0000 C   0  0
   16.5488    2.9367    0.0000 C   0  0
   15.8397    2.5192    0.0000 C   0  0
   17.9898    1.2925    0.0000 C   0  0
   13.7111   -2.0288    0.0000 C   0  0
   13.7074   -3.6732    0.0000 C   0  0
   14.4249   -3.2575    0.0000 C   0  0
   14.4230   -2.4347    0.0000 C   0  0
   12.9931   -3.2587    0.0000 C   0  0
   12.9940   -2.4315    0.0000 C   0  0
   12.2074   -2.1748    0.0000 C   0  0
   11.7203   -2.8437    0.0000 N   0  0
   12.2060   -3.5135    0.0000 N   0  0
   11.9534   -1.3900    0.0000 N   0  0
   17.9822    2.9445    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00090>
8.15490195998574

><pIC50 value against TTDS00270>
8

$$$$

          11280715252D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    5.8167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -1.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -3.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125   -5.4500    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8667    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0417    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -5.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5875    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -5.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -6.2542    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 19  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11 28  1  0     0  0
 12 16  3  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  6  1  0     0  0
 16 25  1  0     0  0
 17 15  2  0     0  0
 18  3  2  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 11  1  0     0  0
 24 10  1  0     0  0
 25 32  2  0     0  0
 26 14  1  0     0  0
 27 13  1  0     0  0
 28 34  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 26  1  0     0  0
 23 36  1  0     0  0
 37 23  1  0     0  0
 38 27  1  0     0  0
 39 33  1  0     0  0
 40 39  1  0     0  0
  9 14  1  0     0  0
 17  8  1  0     0  0
 20  4  1  0     0  0
 25 31  1  0     0  0
 40 37  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.05601112492623

><pIC50 value against TTDS00270>
8.22184874961636

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -5.4802  -13.8114    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4814  -14.6387    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7665  -15.0516    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7683  -13.3987    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0531  -13.8077    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0497  -14.6362    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3344  -15.0452    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6181  -14.6303    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6215  -13.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3412  -13.3884    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9026  -15.0409    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3468  -12.5654    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6331  -12.1497    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6373  -11.3254    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3544  -10.9162    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0690  -11.3369    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0613  -12.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3601  -10.0912    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6485   -9.6739    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1960  -13.3991    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9121  -13.3848    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1574  -13.7179    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6074  -13.1031    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0220  -12.3900    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8284  -12.5640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2134  -13.1868    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 10 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  1  0     0  0
  1 20  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
  9 21  1  0     0  0
  2  3  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.46852108295774

><pIC50 value against TTDS00270>
7.17392519729917

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   19.4076  -11.0060    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1236  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1208   -9.7628    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4058   -9.3537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6931  -10.5934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6897   -9.7649    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9007   -9.5120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4164  -10.1843    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9062  -10.8525    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6427   -8.7287    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4032   -8.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1185   -8.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1182   -7.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4033   -6.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6871   -7.3022    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6909   -8.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4015   -6.0602    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1147   -5.6464    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1129   -4.8218    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8298   -6.0571    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5430   -5.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2582   -6.0558    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9709   -5.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9696   -4.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2496   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5398   -4.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2450   -3.5820    0.0000 C   0  0  3  0  0  0           0  0  0
   22.2399   -2.7570    0.0000 F   0  0  0  0  0  0           0  0  0
   23.0696   -3.5772    0.0000 F   0  0  0  0  0  0           0  0  0
   21.4204   -3.5872    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDS00270>
8.15490195998574

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
   -1.2632   -1.0119    0.0000 C   0  0
   -1.2644   -1.8387    0.0000 C   0  0
   -0.5500   -2.2514    0.0000 C   0  0
   -0.5518   -0.5993    0.0000 C   0  0
    0.1680   -1.8358    0.0000 C   0  0
    0.1632   -1.0082    0.0000 C   0  0
    0.8239   -2.3500    0.0000 N   0  0
    1.6340   -2.1571    0.0000 C   0  0
    1.9862   -1.4028    0.0000 C   0  0
    0.8054   -0.4853    0.0000 C   0  0
    1.6216   -0.6568    0.0000 C   0  0
    2.1762   -0.0365    0.0000 C   0  0
    1.9159    0.7556    0.0000 N   0  0
    1.0958    0.9238    0.0000 C   0  0
    0.5448    0.3020    0.0000 N   0  0
    0.8351    1.7060    0.0000 N   0  0
    0.0273    1.8713    0.0000 C   0  0
   -0.2280    2.6537    0.0000 C   0  0
   -1.0349    2.8193    0.0000 C   0  0
   -1.5830    2.2021    0.0000 C   0  0
   -1.3184    1.4167    0.0000 C   0  0
   -0.5121    1.2549    0.0000 C   0  0
    2.1550   -2.7962    0.0000 S   0  0
   -1.8633    0.7979    0.0000 C   0  0
   -2.6717    0.9604    0.0000 C   0  0
   -3.2166    0.3417    0.0000 C   0  0
   -4.0249    0.5042    0.0000 N   0  0
   -4.5699   -0.1146    0.0000 C   0  0
   -4.2884    1.2854    0.0000 C   0  0
   -1.9787   -2.2505    0.0000 Cl  0  0
  3  5  2  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00090>
7.55284196865778

><pIC50 value against TTDS00270>
7.20065945054642

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.1122  -11.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8287  -11.2227    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8258  -10.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1104   -9.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1051   -9.1609    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8200   -8.7469    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8179   -7.9226    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1016   -7.5115    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3861   -7.9305    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -8.7534    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6104  -11.4780    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3974  -11.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3971  -10.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6090  -10.1410    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1249  -10.8127    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3517   -9.3572    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0981   -6.6865    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8108   -6.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5270   -6.6803    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8072   -5.4459    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2397   -6.2647    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9525   -6.6779    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6647   -6.2630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6616   -5.4371    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9403   -5.0279    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2311   -5.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9338   -4.2029    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.3737   -5.0206    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.43179827593301

><pIC50 value against TTDS00270>
7.30102999566398

$$$$
